smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nc2ccc(CN(C)c3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1 13724740 CZFXWGOXZLGTJI-SFHVURJKSA-N 488.447 2.194 0 1 JEAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)C 13802644 CMMDLQPRTVGRCP-NWVWQQAFSA-N 494.636 2.252 0 1 JEAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)N[C@@H]3CCCCNC3=O)cs2)c1 82085160 IKQGBKKIDKEKKZ-IEBWSBKVSA-N 472.567 2.217 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccccn1)O2 95731191 QZTHWNUUUJWOTB-ZWSDPYEUSA-N 452.555 2.431 0 1 JEAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@H]2CO)c1 95907452 DNMHWJOQKDICNJ-ZEYPLWLESA-N 490.557 2.370 0 1 JEAF COc1ccc(COc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCCN2CCOCC2)cc1Cl 144869249 JYBJUPMUDXKESZ-QZTJIDSGSA-N 487.988 2.236 0 1 JEAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587218468 JHPFJFVWFWXKHV-DTWKUNHWSA-N 470.326 2.425 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1cccnc1C 962045525 PRACFPAMWNXAFY-VBOOUTDYSA-N 486.572 2.345 0 1 JEAF CCOC(=O)[C@H](C)C(=O)C[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963688835 WTPFYPREKYBINO-PQGXPNKQSA-N 496.560 2.092 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1Cl 1772603159 AYMOBJLQAQPVOT-YJBOKZPZSA-N 482.907 2.227 0 1 JEAF O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NC[C@@H]1CCCO1 4118825 RGWIFKQIBIAEMQ-INIZCTEOSA-N 485.400 2.207 0 3 JEAF CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@@H](CC(=O)NC2CCCC2)C1 61922892 ZVJDDVHNJYMQPT-LJQANCHMSA-N 460.619 2.439 0 3 JEAF CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCC1CCCCC1)C(=O)CCCC1CCNCC1 13780063 CJNYEVSPMJVADZ-NRFANRHFSA-N 480.650 2.051 0 1 JEAF COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1 40406153 QYNVUDIJSLZKIN-NRFANRHFSA-N 456.587 2.031 0 1 JEAF in-vitro CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 82182259 BSPFEKZDZAEKNW-AVCGJXAMSA-N 472.630 2.340 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1 82219313 IWWWPXFJXIFSFN-YJMBLLCNSA-N 475.586 2.071 0 1 JEAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 82236477 OCTUUUWFRUZOHP-DEOSSOPVSA-N 466.582 2.487 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C)C[C@H]1C 95688373 NAKUAOPJLXDQOX-LBTNJELSSA-N 481.537 2.426 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888808 PGLLJCKXISNIGD-XKCSPQBFSA-N 481.549 2.359 0 1 JEAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95889326 RNBSGQWBYJCIEH-BPAFIMBUSA-N 457.552 2.446 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95899306 NXBFLPXEGKJXRA-FVSDWULHSA-N 458.555 2.495 0 1 JEAF CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1cnc(C)cn1 114684332 LVFOPIOPFRVLSQ-HNNXBMFYSA-N 454.878 2.385 0 1 JEAF CC(C)c1ccc(OCC(=O)N2CCN(c3ncccc3C(=O)N3CCC[C@H]3C(N)=O)C[C@@H]2C)cc1 169301180 AHFPWQMSSZRPQT-CVDCTZTESA-N 493.608 2.411 0 1 JEAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169313485 KDPQVUPTHMDGPZ-CLPYNLIWSA-N 482.547 2.089 0 1 JEAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cnc(N)nc21 221759940 QMTFKDCSGZCJML-UHFFFAOYSA-N 484.520 2.424 0 1 JEAF C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 255225499 LBBNRFISSBZUDC-WIRFKZEJSA-N 479.658 2.098 0 1 JEAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(C)C 586933671 VVOHVPBJVUUCKN-SFHVURJKSA-N 458.606 2.000 0 1 JEAF O=C(O)CNS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605617 DEHXJSAUMDYMEG-KNQAVFIVSA-N 455.444 2.458 0 1 JEAF COc1cc2ncnc(-n3[nH]c(Nc4ccc(N5CCN(C)CC5)cc4)nc3=N)c2cc1OC 1772630690 LLKDXMWEDCTPCL-UHFFFAOYSA-N 461.530 2.136 0 1 JEAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccccc2C(F)(F)F)C1=O 1857545000 HJRKJRRVVLTMET-GOSISDBHSA-N 455.414 2.003 0 1 JEAF C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3C=C[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356558270 RPIFLRPWHDHFOI-XDYRARIOSA-N 480.642 2.130 0 1 JEAF Cc1cc(C)cc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1 13521460 UOYLTQYXMZBHEU-UHFFFAOYSA-N 462.572 2.023 0 3 JEAF COc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]43)C2=O)cc1 61921216 VSMAMMOXMUNDLF-PIXQIBFHSA-N 463.534 2.141 0 3 JEAF Nc1ncc2c(n1)CC[C@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2 13488034 KVDQASRECVBUAF-VFHOHQAYSA-N 498.631 2.430 0 1 JEAF COCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)NC4CCCC4)cc3)cc21 13678836 QCDBBBRLYUQFIK-UHFFFAOYSA-N 454.527 2.169 0 1 JEAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCOCC4)CC(=O)N23)c1 16031561 HZTPKCHLLXYTCD-BVAGGSTKSA-N 474.561 2.194 0 1 JEAF biogenic CC(C)Oc1ccc(CCNC(=O)[C@H](CC(=O)O)NC(=O)CCCOc2ccc(C(=N)N)cc2)cc1 27563158 WUPASMNZUATASN-QFIPXVFZSA-N 498.580 2.235 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccccc5)n4)CO[C@H]23)cc1 36367694 UTUBGZYRYILELA-DXBBTUNJSA-N 452.536 2.377 0 1 JEAF biogenic Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C 40392945 XTEHMRJXZGIECL-UPVQGACJSA-N 492.576 2.117 0 1 JEAF COc1cc2nc(N3CCN(C(=O)c4ccoc4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82118310 LXZPREOQXSHBDP-GOSISDBHSA-N 494.552 2.283 0 1 JEAF CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82166313 MNGJVCASERSWQV-XXBNENTESA-N 458.603 2.423 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C 95713958 GFMURMVTWAAFPZ-YIWALVRKSA-N 480.609 2.492 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(Cl)cc1 95886858 KLOUJDPVGPBPRV-MYGLTJDJSA-N 473.957 2.191 0 1 JEAF COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(F)c1 113659850 HJVKJVKFIJNIQM-FQEVSTJZSA-N 456.396 2.485 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@H](C)O)cc1 586939253 SJUUYMFIJUPUQJ-OIBJUYFYSA-N 465.841 2.386 0 1 JEAF O=C(c1ccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1)N1CCN(CCO)CC1 587120018 NSYFTFRYTSDCCY-UHFFFAOYSA-N 476.503 2.455 0 1 JEAF CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H]([C@@H]3CCOC3)OC(=O)[C@H]3O[C@]321 606574361 FNYYTFCORGLHIJ-BRRZIOMISA-N 474.550 2.208 0 1 JEAF biogenic O=C1c2c(c3n(c(=O)c2O)[C@]2(CC[C@@H]4C[C@H]42)N(CCO)C3=O)CCN1Cc1ccc(F)c(Cl)c1 1772571049 XCFDOGOLWFFLCB-CAQPCFEESA-N 487.915 2.076 0 1 JEAF CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)N[C@H]1[C@H]2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3 1857549898 PZSFNOREFIEVJQ-USNLYPJFSA-N 456.587 2.262 0 1 JEAF CN1[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cccs1 2356817790 DNJQLCUWUHRJLC-GZGNHOFSSA-N 481.666 2.250 0 1 JEAF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4[C@@H](OC(C)=O)C(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 254096160 NAIGEJFMLKYORU-IFALOEPJSA-N 462.539 2.182 0 3 JEAF CC=C1COC[C@]2(C(=O)O)[C@@H]1[C@H](C(C)C)[C@H](O)[C@]13N(C)CC[C@]21c1c(O)ccc(O)c1N3C 13301651 GZCHFHNDJQALPF-VHGWGEEUSA-N 458.555 2.128 0 1 JEAF biogenic COc1cc2nc(N3CCC(Nc4nc(N)c(C(=O)O)nc4Cl)CC3)nc(N)c2cc1OC 27525003 ZBAGOAZPSQZEPL-UHFFFAOYSA-N 474.909 2.034 0 1 JEAF C[C@H]1C(CN(c2ccccc2)S(=O)(=O)c2ccccc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 27746436 MUVJSICPYVVTOM-KQEPKPNTSA-N 456.520 2.078 0 1 JEAF C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C=CCC1)S(=O)(=O)c1ccco1 34787174 KOQRXKSJYRQJNN-RYFAJOAYSA-N 476.595 2.096 0 1 JEAF COc1ccc(-n2c(-c3ccc(NC(C)=O)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1F 72173011 DIKVCFLZTXPMJT-UHFFFAOYSA-N 467.457 2.205 0 1 JEAF CN1CCN(CCCNC(=O)[C@@H]2CCCN(C(=O)c3csc(-c4ccccc4)n3)C2)CC1 82069442 ROGOUTLNAFTKEN-HXUWFJFHSA-N 455.628 2.416 0 1 JEAF COc1cc2nc(NCCCN3CCCC3=O)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130278 WJQAZGIEWOIIKF-MRXNPFEDSA-N 456.547 2.152 0 1 JEAF CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82201595 JVMMFDQTWYZXLP-UHFFFAOYSA-N 469.586 2.316 0 1 JEAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95855557 DERWQPYGNBVBMF-ZSDSOXJFSA-N 465.547 2.066 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)NC(C)C)C1 95865394 NHLNBVARSQUJCO-IBGZPJMESA-N 457.575 2.325 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1 95900806 YINZFYFDFIPTOU-YDGNWZKSSA-N 488.544 2.359 0 1 JEAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccc(F)cc1 95906885 QKEQWTHXUGDKGE-YSIASYRMSA-N 470.950 2.486 0 1 JEAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Cl)cc1 95907311 DBMXGYJJOAXWIP-UEXGIBASSA-N 460.914 2.414 0 1 JEAF CC(=N)[PH](O)(O)C[C@@H](COCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 169729432 AVBNYKAIQSRTNJ-KNQAVFIVSA-N 486.509 2.075 0 1 JEAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NC[C@@H](C)O)cn3)[C@H](C)C2)c1C 201150230 RGTBFZDODFBZGR-QZTJIDSGSA-N 475.597 2.300 0 1 JEAF C/C=C(/C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2[C@@H](O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 238778641 LKZYCDXHJKTMOP-ZLFMMLONSA-N 464.511 2.007 0 1 JEAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 299876416 FQTIATVHRQYXNN-CBGDNZLLSA-N 474.989 2.296 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@H](C)CC 299886203 WUMOKRQPQRWJGP-NQSCKRDGSA-N 458.603 2.421 0 1 JEAF CCS(=O)(=O)c1ccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586940570 XVFSWAOSXXEZAG-FQEVSTJZSA-N 490.607 2.307 0 1 JEAF CCn1cccc1[C@H]1c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 962048246 XJQGSOGEFQZWBL-ZKMPZPQNSA-N 474.561 2.289 0 1 JEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3ccc(OCc4cn5ccccc5n4)cc3)N2C(=O)[C@@H]2CCCN12 963201436 GNHUNFZZKJGCPU-AWRGLXIESA-N 468.517 2.484 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CCO2)c1C 1772589902 YYLKTLHBSVNPLY-GHTZIAJQSA-N 476.516 2.273 0 1 JEAF Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(Br)cc3c2CNCC3)[C@@H](O)[C@H]1O 1857546953 GZUFPFJUTPPVMC-BTHPGYMESA-N 459.344 2.262 0 1 JEAF CC1(C)S[C@@H]2[C@@H](NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3CO)C(=O)N2[C@@H]1C(=O)O 2356459854 BKFXQQUYRJTASJ-JJRVBVJISA-N 486.333 2.386 0 1 JEAF COc1cc2nc(NC[C@H](O)CO)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130646 RVPCZIORZOAFOS-HNNXBMFYSA-N 458.515 2.084 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCCc1ccncc1 95885491 XINMNOWMZQSCNC-KEZOAJOQSA-N 457.546 2.079 0 1 JEAF C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1CCC(=O)NC1=O)C(C)C)c1ccccc1 101373844 SDDCWHRRJQJGIQ-LAWCCCEGSA-N 453.539 2.129 0 1 JEAF Nc1ncc(-c2cccc(-c3cnn(CCO)c3)c2)nc1C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101503635 BMUGJYGPSTUENR-GODKFGNGSA-N 474.565 2.251 0 1 JEAF CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2 146269326 ZVBMXRUPQKEYOX-HPKCBJKVSA-N 462.539 2.031 0 1 JEAF CN(C[C@H]1CCCO1)C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C 149811704 JXWIXAGPPLGPGR-MRXNPFEDSA-N 477.529 2.124 0 1 JEAF C[C@]1(c2ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587529972 AKOIGWAOVIGLRZ-YADARESESA-N 486.546 2.053 0 1 JEAF Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5CNC[C@H](C4)O5)cc3F)sc2n1 1857548738 NAZNNMZZFUWKAP-OKILXGFUSA-N 474.537 2.010 0 1 JEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)NC)c2)o1 1857610180 RXFXUTDMWSSFCJ-GOSISDBHSA-N 458.515 2.154 0 1 JEAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1F 2356291636 ZJLVIONCGGYQKH-PXNSSMCTSA-N 493.457 2.283 0 1 JEAF CCC[C@H](CC)CCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N1 2356699235 KQXRGECLBVIUTE-SEDAZVQISA-N 495.709 2.132 0 1 JEAF CC(=O)OC[C@H]1O[C@H](O[C@@H]2OC=C(C)[C@@H]3CC[C@@H](C)[C@@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356771391 WRILMBKQMSIVJG-SEWHTTDFSA-N 498.525 2.009 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 61922078 ZHWZAUDHHVLERD-KHYOSLBOSA-N 491.386 2.160 0 3 JEAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2 61947789 ITPCCQBPFPEMTD-CSODHUTKSA-N 477.606 2.486 0 3 JEAF O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO 61948521 WFWFNPMEAYYDAZ-KSADVZRVSA-N 460.546 2.374 0 3 JEAF O=C(CN(CC(=O)NCc1ccccc1)CC(=O)NCc1ccccc1)NCc1ccccc1 142017267 OLGFIWAKFOCFFE-UHFFFAOYSA-N 458.562 2.238 0 3 JEAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 760585 BAYBYRVQEDARNA-PZJWPPBQSA-N 490.670 2.336 0 1 JEAF Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O 786774 SHPSNUFSLKCGOE-ILBGXUMGSA-N 492.620 2.474 0 1 JEAF N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1 15955789 MXTRLLSCRUQSFF-GGAORHGYSA-N 462.550 2.088 0 1 JEAF biogenic Cc1c(C(=O)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CO[C@]23COC(C)(C)O3)nnn1Cc1ccccc1 40405139 DZVFXILSSAWDJA-NZQNYPKQSA-N 459.499 2.190 0 1 JEAF O=C(Nc1ccnn1-c1ccccc1)N1CCN2CC(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72177177 ORMFQNXSYVRSHS-FSSWDIPSSA-N 470.533 2.315 0 1 JEAF CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccco1)CC3 82196394 LVRPJLYKHRUZTB-MRXNPFEDSA-N 481.553 2.325 0 1 JEAF CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82236561 NQCGZMCZRZOPOM-QUCCMNQESA-N 497.061 2.329 0 1 JEAF O=C(O)c1ccc(C(=O)N[C@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)cc1 87723568 ZXYVSSPBAVCSEA-JMZHPFJASA-N 490.556 2.453 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)c2ccc3c(c2)OCO3)O[C@@H]1CO 95676302 RAMPQQLLROWEJQ-SGXKBVARSA-N 471.510 2.274 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2 95700974 HSYRIBPGSBPZNX-OKAZBZPQSA-N 452.555 2.431 0 1 JEAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95714304 KUCZJNRUIPQNPK-XGHQBKJUSA-N 455.559 2.415 0 1 JEAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(CC(N)=O)ccc3N2)c(O)c2cc(F)ccc21 102004013 WHXGXYLNMURQAV-UHFFFAOYSA-N 486.525 2.481 0 1 JEAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5c[nH]cn5)C4)c3C2)cc1C(F)(F)F 113583263 SMXQGKQTLCJHIN-AWEZNQCLSA-N 489.458 2.478 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CNCCO)c3)nc2n1 139575503 BNUOKHOUSRKOPD-ROUUACIJSA-N 496.587 2.363 0 1 JEAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2ccccc2)c2ccccc21 147787160 YRJPMVSDHBLIGG-CABCVRRESA-N 459.503 2.491 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4cccs4)CC3)nc2c(F)c1OC 210838536 XIUXOSPEFHBIBM-CYBMUJFWSA-N 460.535 2.169 0 1 JEAF COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@H]([C@H]2CC(=O)c5c(O)cc(O)cc5O2)[C@@H]34)ccc1O 257511666 PGVCJDNRHYVFET-BRWLUUCQSA-N 468.458 2.100 0 1 JEAF endogenous,in-man N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)CC(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F 653760666 NDTBETBUNMGIEA-FUEDEBDSSA-N 481.447 2.165 0 1 JEAF CC(=O)c1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Oc2ccccc2)cc1 2356876333 ZJPZERNEDAUVEA-ZRNYENFQSA-N 450.455 2.197 0 1 JEAF C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 12080413 UEOITCYHVGYOKV-LFNRKKOFSA-N 456.545 2.383 0 1 JEAF COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1 12470340 RTMFVFGGPFQUMG-CNDUHNDJSA-N 486.613 2.322 0 1 JEAF O=C(O)c1cc2c3c(ccc2[nH]1)OC[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3 13726396 UXGIBVBRPWLFHU-QGZVFWFLSA-N 462.506 2.434 0 1 JEAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)CSC 33925994 GZOSLAQJGMORBZ-RYQLBKOJSA-N 494.639 2.027 0 1 JEAF biogenic COc1cc(Nc2nc(NCc3ccc(C(N)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 40919254 FOOUPIPJXNYTGX-UHFFFAOYSA-N 461.482 2.300 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95687912 RZHOBMBJAVRNAN-QYWGDWMGSA-N 481.615 2.191 0 1 JEAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)[C@H]2N1C(=O)C1CCCC1 95865153 YVHCFSKIGCKIMY-WUROMJMCSA-N 467.488 2.240 0 1 JEAF CCCNC(=O)N1CC2(CCN(C(=O)CN(C)C)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95868781 XYJTUAZZRYKRQS-OAQYLSRUSA-N 485.629 2.077 0 1 JEAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 95886704 XHOXYOPPGWEWHW-MLHJIOFPSA-N 459.465 2.373 0 1 JEAF CN(C)c1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)cc(C(F)(F)F)n1 116826554 XSPAAHKHSYNJBF-KBPBESRZSA-N 490.465 2.490 0 1 JEAF CC(=O)Nc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cn1 139425844 JDUHIYBYFCPJPA-HOTGVXAUSA-N 463.542 2.495 0 1 JEAF Cn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccn(CCN4CCN(CCO)CC4)n3)ncc1CC2 169702259 WOJDCETUENOKJI-UHFFFAOYSA-N 499.623 2.193 0 1 JEAF COc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cn1 586937738 TWHXQHWIRAEQCB-MRXNPFEDSA-N 468.539 2.081 0 1 JEAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1)[C@@H](C2)C3=O 587448941 NSHAJNCXYJVSJC-JXFKEZNVSA-N 451.522 2.084 0 1 JEAF O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3cccnc3Cl)CC2)nn1 1772651113 SYXPBLGEZYNKCZ-UHFFFAOYSA-N 490.948 2.105 0 1 JEAF NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C[C@H]2Cc2ccccc2)cc1 1857762233 SUABTRANGSWJMA-OAQYLSRUSA-N 499.614 2.092 0 1 JEAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1 201483302 CLOUYFVYSOZDIS-IQGLISFBSA-N 469.538 2.194 0 3 JEAF CC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1 28826208 UBBAAVPYXDEHOX-ZWKOTPCHSA-N 484.965 2.312 0 1 JEAF Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(=O)N(C)C)cn4)cc[nH]c3=O)nc12 49070830 OWGZIGCUDXOZOS-UHFFFAOYSA-N 490.568 2.074 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCc1ccccc1N 82070999 CGFHJGYAEXZKCN-NRFANRHFSA-N 481.578 2.474 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OC[C@H]1CCCN1C 82071223 ONUVJJPCSJSNCI-QUCCMNQESA-N 474.583 2.213 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95729654 UGYIFIGBSPEXIN-QXRQBFGISA-N 460.600 2.410 0 1 JEAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95888257 ZADQECABAFRODQ-BJZITVGISA-N 458.540 2.302 0 1 JEAF COC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900573 KRPAMDJISYPLOJ-JLGOVJKGSA-N 451.472 2.184 0 1 JEAF O=C(CCN1CCCCC1)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO 95905286 KUIQDBLLFNGQSB-MQSCRBSSSA-N 459.566 2.375 0 1 JEAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cnco4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101034990 RLDSXGKXSYXTOQ-RDPSFJRHSA-N 465.462 2.231 0 1 JEAF C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1 114686738 UYUKOVWUXCJYGS-LRDDRELGSA-N 487.879 2.182 0 1 JEAF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2 142996771 KWHDRSJRWXRARR-NRFANRHFSA-N 476.533 2.159 0 1 JEAF CC(C)=CCC/C(C)=C\CC[C@@H](C)CCO[P@@](=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 12494808 RHJMCOLWMXJOGE-VGGHNCBBSA-N 466.508 2.419 0 1 JEAF endogenous,in-man O=C(c1ccco1)N1CCN(c2ccc(=O)n(CCN3CCN(c4ccccc4Cl)CC3)n2)CC1 13558460 OJRQOKDHVPYAHT-UHFFFAOYSA-N 496.999 2.274 0 1 JEAF COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCCN 72137728 QNCUVFUVNHIELX-UHFFFAOYSA-N 471.650 2.404 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCO)c(OC)c1OC 82192189 XTFHBDFVENTFBJ-LTVLFBMZSA-N 484.549 2.020 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95700910 WUZBQMMLMQTKIE-YDIMBITNSA-N 497.621 2.439 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95731449 NLMWZCLTQNAKQL-BHKDKARYSA-N 474.583 2.051 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(C(=O)c2cccnc2)CC1 95865684 ZVKUNCNGXHSLGY-QFIPXVFZSA-N 491.592 2.183 0 1 JEAF COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2 95921334 KLJVDMAOKMSBQX-UHFFFAOYSA-N 450.524 2.369 0 1 JEAF in-vitro CC(C)CS(=O)(=O)N1CC[C@]2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)[C@H](O)C1 96167529 KOIJWZIZWUHLRB-AEFFLSMTSA-N 450.479 2.361 0 1 JEAF CN1CCN(Cc2cccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)c2)CC1 146509859 ZKBATGNDSTVWFJ-UHFFFAOYSA-N 475.597 2.033 0 1 JEAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](O)[C@@H](CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C 169290421 UNBZAUBSKHTVIH-NHUCBMDGSA-N 482.658 2.355 0 1 JEAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCC(C)(C)C)O[C@H]2[C@]12CCO2 201018059 HBHLAKQNYCPVTN-ALVYTFJQSA-N 455.408 2.060 0 1 JEAF COC(=O)[C@@]12[C@@H]3[C@@H]4[C@@]5(C(=O)OC)[C@H]([C@@H]1[C@@]35C(=O)N(C(C)C)C(C)C)[C@]42C(=O)N(C(C)C)C(C)C 254080458 VROYESPOQMBPCW-YKNMCFARSA-N 474.598 2.102 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)cnc54)C[C@H]3CO2)c1C 473170672 HZNNIDAPNRQITQ-DWLFOUALSA-N 488.527 2.370 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1F 473170718 KYXVVLWRZVDBNP-PTSWNOGYSA-N 492.490 2.200 0 1 JEAF [C-]#[N+]c1cccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C 473179581 VCMCFFKBVWQCLM-NYDSKATKSA-N 470.537 2.231 0 1 JEAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5cc(S(N)(=O)=O)c[nH]5)nc4c3)cc2)CC1 586929361 FDDFNWQPZRXLFK-UHFFFAOYSA-N 493.593 2.205 0 1 JEAF CCCCN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](CSc1nnc(N3CCCCC3)n1-c1ccccc1)N2C 618013159 CFBLBMJCAACYPJ-UFYCRDLUSA-N 498.657 2.257 0 1 JEAF COc1cc(C[C@H](CCO)[C@H](O)C[C@H](O)CCc2cc(OC)c(O)c(OC)c2)ccc1O 2356360116 YQIBJRQRDXESNT-NLWGTHIKSA-N 450.528 2.409 0 1 JEAF COc1cc2ncnc(N3CCN(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2cc1OC 13491506 BSUJJRBKMDRXHZ-UHFFFAOYSA-N 451.483 2.408 0 1 JEAF COC(=O)CCc1ccc2c(c1)CO[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 26729647 ZQIVPVURGRQEDN-AGXBYUTESA-N 478.394 2.138 0 1 JEAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCCO 27409669 OWMWWYSNZALAER-WOJBJXKFSA-N 463.575 2.070 0 1 JEAF O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N1CCC[C@@](O)(c2ccccc2)C1 28131597 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[C-]#[N+]c1cccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1C 473179414 LOSWIWFVKGGIDP-XQFWAAQXSA-N 470.537 2.231 0 1 JEAF C[C@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174195 NUMVAZYULFBTGI-XMMPIXPASA-N 452.486 2.080 0 1 JEAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(O)nc(N)nc2[nH]1 587788341 YJUKGVNTHXPJIK-UHFFFAOYSA-N 453.411 2.615 0 1 JEAF Nc1ncc(-c2cc(N3CC(N4CC(F)C4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653754891 HDVUEDPKQGANAC-UHFFFAOYSA-N 471.434 2.410 0 1 JEAF CN1C(=O)C[C@H]2CN[C@@](C)(c3cccc(S(=O)(=O)N4CCC(C(=O)O)CC4)c3)c3cccc1c32 963032784 SUHJEGCFIABJDN-GKVSMKOHSA-N 483.590 2.489 0 1 JEAF Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cccs3)nn2)CC1 1772654862 BPHJWOVOKRMTRO-UHFFFAOYSA-N 457.581 2.287 0 1 JEAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1 2356290488 UVDYREUUFMFGBA-AZUAARDMSA-N 475.467 2.144 0 1 JEAF CO[C@@H]1[C@H](C)O[C@H](OC[C@@]23C[C@H]4[C@H](CC[C@H]4C)[C@@]4(CO)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)[C@H]1O 2356580619 YYTTUPKPVYPGSM-QBUFWOTMSA-N 494.625 2.203 0 1 JEAF CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 2491653 KEDZLXWLISVMSR-HXUWFJFHSA-N 476.643 2.436 0 1 JEAF CC(=O)OCC1=CO[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]21CO1 17175059 WQKBMPNNRRZQLG-QMBPOEKNSA-N 480.510 2.348 0 1 JEAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@@H](OCCO)[C@H]23)OCO4)cc(OC)c1OC 26263736 FHIAMACNIVJPBW-PAUGEPMTSA-N 460.479 2.218 0 1 JEAF CC(=O)Nc1nc(OCc2ccccc2)c2ncn([C@@H]3C[C@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 26733544 GRTJBNSSRQFMFG-FIKGOQFSSA-N 469.454 2.104 0 1 JEAF CCOC(=O)C[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OC1CCCCC1 27189904 UASGLLVOXYDWNW-AUOLZGSSSA-N 456.432 2.421 0 1 JEAF O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N1CCC[C@](O)(c2ccccc2)C1 28331900 CMZFRWLURZZDEI-LBNVMWSVSA-N 494.636 2.129 0 1 JEAF O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccn(-c2ccoc2)c(=O)c1 40422888 WYFUXDSMNLVNEA-YVLHZVERSA-N 487.253 2.436 0 1 JEAF CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NC4CCCC4)cc3)nc2n(CCCOC)c1=O 43078243 WRAWDTFXMWUPML-UHFFFAOYSA-N 469.542 2.047 0 1 JEAF CCOC(=O)C1CCC(CNC(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)CC1 64956479 VAFICCSZAZDXRB-UHFFFAOYSA-N 498.624 2.401 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95725904 VJDGPTHUBMXCTJ-VMODARALSA-N 473.595 2.364 0 1 JEAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95856513 ITPCCQBPFPEMTD-LZJOCLMNSA-N 477.606 2.486 0 1 JEAF CCN1C[C@]2(C)C=C[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@@H]42 95918897 AARMMVPNMUKXKI-JJQLKCKLSA-N 489.609 2.011 0 1 JEAF biogenic,in-vitro C[C@H]1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O 103240908 XAMUUSXIEMJRLI-NSHDSACASA-N 465.373 2.361 0 1 JEAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O 145956521 NLKPKGISPLOPLB-ZDUSSCGKSA-N 479.486 2.003 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccccc4-n4cccc4)nc23)N1 205040210 XXPZWUMLYPQEST-BOPFTXTBSA-N 455.482 2.282 0 1 JEAF CCN(C)S(=O)(=O)c1cnc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1C 205110440 XAFBMAZXZRMNQB-UHFFFAOYSA-N 452.540 2.023 0 1 JEAF CC(C)[C@@H](O)C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356666941 PWLXQPZULYSLCI-MUMVIHJESA-N 466.659 2.243 0 1 JEAF CO[C@]12C[C@]3(C)CC[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@@](C)(OC(C)=O)[C@@H]3CC1=C(C)C(=O)O2 2356669201 QLMXHUYYSGPPTL-RRXAYTNHSA-N 496.553 2.349 0 1 JEAF O=C(NCC(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 6548610 BKUOGPOVSUYCLB-KNQAVFIVSA-N 454.527 2.212 0 3 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 61922038 IRAGYFZHYSRSKH-GDZNZVCISA-N 454.365 2.323 0 3 JEAF Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 9665405 JAKNJDBILPVVKM-SYNHAJSKSA-N 452.573 2.114 0 1 JEAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(=O)c1ccccc1)OCc1ccccc1 13486964 HFXHAUDVMVAJNA-FBLLAGFSSA-N 487.512 2.322 0 1 JEAF CN1CCN(CC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(N5CCOCC5)cc4)n[nH]c2-3)CC1 22927714 STWGJFWWXVBMEE-UHFFFAOYSA-N 486.576 2.311 0 1 JEAF CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2 38735173 HFBVMNSSVFDMGQ-RJGXRXQPSA-N 466.550 2.195 0 1 JEAF CN1CCN(CCCNC(=O)[C@H]2CCCN(C(=O)c3csc(Nc4ccccc4)n3)C2)CC1 82081483 STCTVNSLNKDJAO-IBGZPJMESA-N 470.643 2.493 0 1 JEAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2COCCO)cc1 84690729 JAWYGRCMSGZOEF-OAHLLOKOSA-N 490.504 2.243 0 1 JEAF CC(C)CCc1ccc2ncc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3OCc3ccccc3)[c-]2c1 85569282 WCLKQPZLTDGQCI-WSKLTFMVSA-N 468.526 2.474 0 1 JEAF biogenic,in-vitro COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1 95561304 LPQNHUUMWHCKNU-UHFFFAOYSA-N 480.938 2.013 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O 95850176 LRGQRQSILJGYFZ-STSQHVNTSA-N 475.611 2.410 0 1 JEAF COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)Nc4ccccc4)CC[C@@H]32)c1 95886645 HNKTXFWRXJGOPG-VOFXCDAESA-N 490.578 2.022 0 1 JEAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)NC5CCCCC5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95899545 JMRSKUQVUGPWLD-FEGXGRLVSA-N 486.613 2.299 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1 95906838 GMGZOHIVCLZLKK-PAXLWEDBSA-N 499.536 2.372 0 1 JEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1ccccc1OC)C(C)C 144785275 WQEZIDJTMZKOID-SSKFGXFMSA-N 452.555 2.466 0 1 JEAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1Cl 169318298 KTAGXYUYBSTYKU-XEJQDINXSA-N 499.844 2.307 0 1 JEAF COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)OC)C1 202084741 NRMWBVITDRMGMC-MSOLQXFVSA-N 463.623 2.472 0 1 JEAF NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2cnc3ccccc3c2)CCN(CC2CCCCC2)C1=O 216600442 ADKVQJADKHYOED-ISKFKSNPSA-N 493.656 2.158 0 1 JEAF COc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F 218702487 JNORLXPNXUUQIG-UHFFFAOYSA-N 494.575 2.259 0 1 JEAF CC(=O)N1CCC(C(=O)Nc2cccc(Cc3nccn3-c3ccnc(NC[C@H](C)O)n3)c2)CC1 299839157 QKSPPYKJDJMPFH-KRWDZBQOSA-N 477.569 2.243 0 1 JEAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCN4)(CC1)CO2 299850159 AXSUKQYWLBAKTH-WNMGUVTHSA-N 492.555 2.231 0 1 JEAF NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)c(I)c1 1772616316 OAWQPZYLVMNEQV-UHFFFAOYSA-N 461.306 2.065 0 1 JEAF CN(C)C(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(-c5nccs5)cc4)C3=O)cn2)C1 1857564678 FHSLLYSFFKGMPJ-LJQANCHMSA-N 464.551 2.309 0 1 JEAF COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c(OC)c1 8603598 UAVPJBYBBBZXSU-AWEZNQCLSA-N 475.523 2.188 0 3 JEAF CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1 95602024 IWOJUBPNCNRWTO-HSZRJFAPSA-N 460.648 2.038 0 3 JEAF CCOC(=O)[C@@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)N)CC2)cc1 3951370 MSTBTADMALYDMR-QHCPKHFHSA-N 494.596 2.358 0 1 JEAF CC(=O)NCCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36366381 YWUNZTBWUWLUMY-OFHXDSJMSA-N 486.638 2.263 0 1 JEAF biogenic CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCC1)CC3 82201334 GDRIBDITSQMEEZ-KRWDZBQOSA-N 469.586 2.218 0 1 JEAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccccc1F 82217044 DTEYCTWVKDQFAU-GOSISDBHSA-N 487.576 2.500 0 1 JEAF C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3=O 85998008 HAVMVUFJSIMVDG-FMDFGACUSA-N 490.593 2.078 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95688166 IRMFYZDMRJSMLH-HKARXFIJSA-N 475.586 2.404 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95726383 ODASYZVEAOGOKH-JKSBSHDWSA-N 494.585 2.366 0 1 JEAF CCCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95796033 MHCZXQQIKPJTMO-LJQANCHMSA-N 463.600 2.156 0 1 JEAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3cccc(-c4ccncc4)c3)O2)CC1 95885474 CJQKUWIWJFMMQY-RAVGUYNFSA-N 494.636 2.022 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccccc4N4CCCCC4)nc23)N1 145100759 AGUBCKFLTPAHDD-PDGQHHTCSA-N 473.541 2.481 0 1 JEAF Cc1ccc(NC(=O)c2ccnc(S(C)(=O)=O)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 225985063 FSMKYSURAWMOEK-UHFFFAOYSA-N 482.562 2.248 0 1 JEAF O=C(c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1)N1CCN(CCO)CC1 587040935 JUXUXCMKMZZWBW-FCHUYYIVSA-N 451.596 2.259 0 1 JEAF COc1nc(N)nc(N2CCOCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594652 NMIDLEDALOSMFA-OXJNMPFZSA-N 450.451 2.313 0 1 JEAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CS4(=O)=O)n2)C1 653754881 FDVNCPIVMGUFJW-QAJFTPDKSA-N 484.504 2.036 0 1 JEAF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13c1ccsc1CCN3C(N)=O)N2C 962713942 QAMOKEZNSLNCAF-LDMYIKCASA-N 478.615 2.383 0 1 JEAF C[C@@]1(Cn2ncc(N3CCOCC3)c(Cl)c2=O)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962775311 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CCCNC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95735539 LKDAMHONCJEZRZ-WWGRRREGSA-N 457.369 2.116 0 1 JEAF Cc1ccc2nc(=O)c3c(n2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3 96173315 NHMIHNYSHUNDFN-NVHRKQFISA-N 457.530 2.408 0 1 JEAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC)([C@H]5[C@H]6O)[C@@H]([C@H](OC(C)=O)[C@@H]32)[C@@H]14 96904706 FWZLYKYJQSQEPN-DKHSYLGWSA-N 463.615 2.100 0 1 JEAF COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 137856525 OUKMTJXIZGCDBO-BCWJEPCDSA-N 472.538 2.223 0 1 JEAF Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(OCc3ccnn3C)n2)n1 205330973 DJDHLSMOQPPTSV-UHFFFAOYSA-N 470.541 2.477 0 1 JEAF CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1 215378484 DNLAOLAJDRXNTB-WMZOPIPTSA-N 492.504 2.115 0 1 JEAF COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NO[C@@H]3C[C@H](O)[C@H](O)C3)=N2)n1 261081117 BRPBXVYDABXSJU-MLCUKSTJSA-N 494.527 2.026 0 1 JEAF CC1(C)CCCN(c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)nn2)C1 1772598445 HRKNXTKGHPBRCD-UHFFFAOYSA-N 459.572 2.343 0 1 JEAF CN[C@@H](C)C(=O)Nc1cc(-c2nccc3c(=O)n(C)n(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772614823 SGRAOLYSYQCFFM-LBPRGKRZSA-N 494.943 2.181 0 1 JEAF Cc1c(C(=O)N2CCC(n3cnc(C(F)(F)F)c3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857599790 KQXBJFJRCXLHNQ-UHFFFAOYSA-N 460.420 2.209 0 1 JEAF CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCn2c1nc1ccccc12 8671792 DVYWXFIWPKZCAZ-QGZVFWFLSA-N 456.553 2.391 0 3 JEAF O=C(O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13554335 NJMORLAFOWWPSA-SFTDATJTSA-N 484.530 2.164 0 1 JEAF C[C@@H]([C@@H](C)CO)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C 95635817 WPKOZIBAIWHRJZ-GGCSUYJISA-N 496.685 2.362 0 1 JEAF in-vitro COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccncc1)[C@H](C)CO2 95688706 UUMXXNLKKOYIII-PMAPCBKXSA-N 498.580 2.313 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)NCc1cccc(F)c1 95885294 FBAZHLCJNPGVMX-ACESQOTJSA-N 456.514 2.282 0 1 JEAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95900043 BBGNEXOMHSTGIT-WOIRZILMSA-N 464.515 2.099 0 1 JEAF OCCNc1nc(N2[C@H]3CCC[C@H]2CC3)c2nc(NCCO)nc(N3[C@H]4CCC[C@H]3CC4)c2n1 169366878 APQRSLHDLVNLMA-XSLAGTTESA-N 468.606 2.271 0 1 JEAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@](C)(O[C@@H]3[C@@H](C)O)[C@H]2O)c1C 238778482 UKPVUEBWITXZRF-RAHMJDJSSA-N 476.522 2.071 0 1 JEAF COC(=O)c1nnn(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC 587761502 UYILOYSPFDXSEE-YYSFKGJASA-N 455.284 2.203 0 1 JEAF Cc1cc2c(cc1F)[C@](C)([C@@H]1C(=O)C(=O)N(CCN3CCNCC3)[C@@H]1c1ccccc1)NCC2 962303101 UOTUCUOXCOMADG-CLCZQPDDSA-N 464.585 2.169 0 1 JEAF Cn1c([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)nc2ncccc21 963703752 NHUGRHOWVNJKBP-ILWGZMRPSA-N 471.517 2.171 0 1 JEAF C[C@@H]1[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC[C@](C)(O)[C@@H]1N 1772632520 QYEREHOJITUZFQ-VAOZXMMFSA-N 478.525 2.442 0 1 JEAF C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)C=C[C@H](C)C2=O)[C@H](C)O 1857627355 KPOHXWINICIAQL-ZWCVBZLSSA-N 480.598 2.439 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@H](O)[C@@H]2O1)N1CCC(F)(F)C1 2356290106 JQVBYFWNEOFXHP-FVNRHKFKSA-N 480.430 2.218 0 1 JEAF CCCCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCCCCC2)=C1C 199200690 LJBLHLBYRBGKIQ-NRFANRHFSA-N 462.635 2.150 0 3 JEAF CCOC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C 26508870 SMVMSLPPAGGLDL-NNLJWKLDSA-N 485.666 2.159 0 1 JEAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](CN)c3ccccc3)c2=O)c1 28108264 GQKNFDQUITYUGA-GOSISDBHSA-N 494.498 2.239 0 1 JEAF CC(=O)Oc1c(O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc2ccccc12 40918546 UANVDQSPVJAXLZ-PNJWGLBASA-N 460.435 2.295 0 1 JEAF O=C(O)c1cc(C[C@@H]2CNCC[C@@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1 50714522 HTQBCRHRODXYLE-HZPDHXFCSA-N 467.526 2.038 0 1 JEAF biogenic CN(C)CCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2 66074291 JJZVWPJYYKDBKS-GOSISDBHSA-N 458.522 2.323 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCCCN(C)C 82071239 ADPODLNUAPJNDE-FQEVSTJZSA-N 476.599 2.460 0 1 JEAF C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O)CC(C)(C)C 82235511 HATGUTXKZUPSTQ-RXVVDRJESA-N 458.603 2.360 0 1 JEAF NCCCCN(C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21 473157095 UAQQVOLUJKQMGC-GGAORHGYSA-N 457.644 2.163 0 1 JEAF COc1ccc(Cc2nc3ccc(Br)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956806 JKSBPHWPWCEHGB-UHFFFAOYSA-N 467.345 2.341 0 1 JEAF CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(C)c(F)c1 1857609184 ZFVHOUHOZUFUMS-HKUYNNGSSA-N 488.541 2.284 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 61922836 JURWRXIXRXYQLW-KEYYUXOJSA-N 492.436 2.268 0 3 JEAF CN1CCN(Cc2ccc(-c3nc4c5cnn(CCc6ccccc6)c5nc(N)n4n3)o2)CC1 22928255 GMZHGYVDAKKQIT-UHFFFAOYSA-N 457.542 2.306 0 1 JEAF O=C(N[C@H]1CNC[C@@H]1OC(=O)c1cc(O)c(-c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1 26579564 QKOJNKUKBOOOGN-RXVVDRJESA-N 478.457 2.096 0 1 JEAF COc1ccc(CCNC[C@H](O)CN(C)S(=O)(=O)c2cccc3cnccc23)cc1OC 29130200 LTHVOMFWHBXLDM-IBGZPJMESA-N 459.568 2.066 0 1 JEAF C1CCN([C@H]2O[C@H]3[C@H](CO[C@H]3N3CCCCC3)O[C@H]2O[C@@H]2CCO[C@@H]2N2CCCCC2)CC1 31658473 GEIVMATTYGLBGB-RSBTUDGGSA-N 465.635 2.368 0 1 JEAF OC[C@H]1O[C@@H](n2cnc3c(NCCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O 49015146 KPHZIZQRBICTDT-PTGPVQHPSA-N 459.506 2.052 0 1 JEAF CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 59201470 QJFREKIHMCIWKO-NYVOZVTQSA-N 450.583 2.386 0 1 JEAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C 82237165 CPSSEKXBNVHUAA-MBSDFSHPSA-N 466.582 2.486 0 1 JEAF O=C(N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc(O)c1 87723597 RADQAFQERVHJIF-RAJHJUBISA-N 462.546 2.461 0 1 JEAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95899921 UEQJLNUIQMZJMB-PZMSFCMUSA-N 460.552 2.398 0 1 JEAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@@H]2CO)c1 95907457 DNMHWJOQKDICNJ-JMUQELJHSA-N 490.557 2.370 0 1 JEAF COc1cccc(COC(=O)N2CCC[C@H]2C(=O)NC[C@@H]2CC(Br)=NO2)c1OC 299826245 FQZHHQVIEFGUIH-KBPBESRZSA-N 470.320 2.418 0 1 JEAF COC(=O)c1cc(Cl)c2[nH]c([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)nc2c1 586936123 HJEYBTRYHJAQMV-QLJPJBMISA-N 453.904 2.412 0 1 JEAF COCCNC(=O)[C@H]1CCC[C@H](NC(=O)c2c(-c3ccccc3)noc2C)CN(C)C(=O)C1 2356298951 LWEDTMNKKNAZPO-OALUTQOASA-N 456.543 2.160 0 1 JEAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccn3)CC2)cc1 2356317386 MWSWUOBSHMSRJT-ZLNRFVROSA-N 469.655 2.201 0 1 JEAF Cc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccc(OC(F)(F)F)cc4)C3)C2=O)o1 2356581394 UPHUSBUYIJQPST-QFBILLFUSA-N 479.455 2.045 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1 61945733 VTXUSJLMEZRIOV-LZJOCLMNSA-N 476.553 2.106 0 3 JEAF COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2C)cc1 755946 NXBUGNUAILXUQA-CYFREDJKSA-N 494.592 2.285 0 1 JEAF COC(=O)CCc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 13561168 XSWZYHFLZDMZMT-HUHCPZOZSA-N 478.394 2.138 0 1 JEAF N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1 15955790 MXTRLLSCRUQSFF-JTHBVZDNSA-N 462.550 2.088 0 1 JEAF biogenic OC[C@@H]1O[C@H](n2cnc3c(NCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O 29462698 JTYXAUTVTBTIHT-VBZBYZBJSA-N 475.549 2.462 0 1 JEAF C[C@H]1C[C@H]([C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32CO)OC(=O)[C@@H]1C 44352344 DNJBXUBLTLZUIJ-NHWAFXCNSA-N 486.605 2.371 0 1 JEAF CCN(CC)CCCNc1nc(N2CCN(C(=O)COC)CC2)nc2cc(OC)c(OC)cc12 82118380 JWXKNKLOQPARKY-UHFFFAOYSA-N 474.606 2.086 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 95680891 KYIUHHLDBYMVBC-PNLZDCPESA-N 483.569 2.472 0 1 JEAF Cc1cc(C)c(S(=O)(=O)NC[C@@]23C=C[C@H](O2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(C)c1 138475411 IPZUHYXCVPMHRF-PWSZPPJVSA-N 452.532 2.403 0 1 JEAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 2356432981 RQOVAFJGOFWORN-GVZQZHAPSA-N 474.550 2.077 0 1 JEAF Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)c1 3020283 BFIGCMDLVFZMHB-UHFFFAOYSA-N 461.559 2.426 0 3 JEAF CNC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 13473815 LGOJWSMLEFHADK-LGWHJFRWSA-N 456.451 2.043 0 1 JEAF N[C@@H]1CCN(c2nc3c(-c4c(F)c(F)c(F)c(F)c4F)cc(C(=O)O)c(=O)n3cc2F)C1 13604367 LSRDRHROQGYGBX-ZCFIWIBFSA-N 458.318 2.432 0 1 JEAF CN1CCC(NS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1 13650017 UIJFQQDKGMKZOB-AWNIVKPZSA-N 491.635 2.139 0 1 JEAF CCCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 29546020 SZVVWSBUUWUBIC-OUVRCZTCSA-N 496.604 2.341 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C 82165660 OONNIJMYKOWKKX-IRLDBZIGSA-N 458.603 2.339 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1 95845880 LONVUGJOESELJY-HMFYCAOWSA-N 475.611 2.293 0 1 JEAF O=C(c1nn(-c2ccc(N3CCOCC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112942606 HNHDTJUZEZYRGI-UHFFFAOYSA-N 494.573 2.136 0 1 JEAF COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccn12 118330741 SIEFDHTYPNIYLU-YADHBBJMSA-N 499.656 2.239 0 1 JEAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NCC(=O)O)c2)c(OC)c1 169338517 DDPMNYVDIIMVRE-AATRIKPKSA-N 452.485 2.198 0 1 JEAF CCCCN1C(=O)NC(=O)[C@H](N(CCC(C)C)C(=O)c2csc(-c3ncccn3)n2)[C@@H]1N 206413241 JNJZPYAYIKRTKI-HZPDHXFCSA-N 459.576 2.094 0 1 JEAF C[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)N=C(N)C(C)(C)S(=O)(=O)[C@H]12 217110961 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CC(C)CNc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(C)(C)CO)cn2)CC1 3981829 BHYLGMFIZXXPJS-UHFFFAOYSA-N 454.575 2.008 0 1 JEAF CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@]1(O)CCC[C@@]21CO1 13457921 GIYDSLONBFTQJS-DGLKWHNMSA-N 462.495 2.459 0 1 JEAF biogenic CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc2c(c1)OCCO2 16042563 BPNKLSOUIYQNCQ-SAHWJRBASA-N 466.538 2.412 0 1 JEAF biogenic N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@@H]12 25431705 UWTUJMJPZUJKNY-FIYPYCPBSA-N 469.548 2.002 0 1 JEAF biogenic CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCCCN(C)C 82084394 SLIQEVIHQDZSFK-MRXNPFEDSA-N 468.601 2.213 0 1 JEAF O=C(NCCC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCO)OCc1ccccc1 82197460 UDDZNJNHINYXAJ-RPWUZVMVSA-N 497.592 2.030 0 1 JEAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO)c1ccc(F)cc1 95676142 MGFIPLUDFSCRIT-UHOSZYNNSA-N 470.950 2.486 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 95810180 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2.437 0 1 JEAF CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O 254071255 RYALUUUTOTWBTP-HKBOAZHASA-N 488.581 2.200 0 1 JEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(I)cnc4[nH]3)c2N)C1 586956014 YMBFKFJUSCDPFN-UHFFFAOYSA-N 469.308 2.129 0 1 JEAF CCOC(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 586956152 WVCZADZXKZRJQT-UHFFFAOYSA-N 477.587 2.053 0 1 JEAF CC1=C([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@@H](c2ccc3c(c2)OCO3)N2NC=NC2=N1 963471357 NWRSJWMUWIPBAJ-HKFAVZMWSA-N 475.505 2.477 0 1 JEAF COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCN(c4ccccc4)CC3)CC[C@@H]2O)cc1 2356300623 JYNGATSAQDQKKA-CCDWMCETSA-N 453.583 2.432 0 1 JEAF C[C@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@@H]2[C@H](CCC(=O)O)C(=O)CC[C@]12C 2356671211 RAWNWCYNFNDOCX-BBYNCGTGSA-N 452.548 2.114 0 1 JEAF COc1ccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 4093276 FYOQHKHRLNRXEU-OAQYLSRUSA-N 468.554 2.441 0 3 JEAF CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1 13503288 FVHBYUGXADUUFY-OFNKIYASSA-N 479.643 2.446 0 3 JEAF O=C1NC[C@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O 95567152 DOBLZAFUSBWZSM-DEOSSOPVSA-N 496.652 2.368 0 3 JEAF COc1cc2nc(NCCCNC(=O)C(N)=O)nc(NCCCc3ccccc3)c2cc1OC 82118789 ZXFHRQUIMDCWNR-UHFFFAOYSA-N 466.542 2.095 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688372 NAKUAOPJLXDQOX-DEYYWGMASA-N 481.537 2.426 0 1 JEAF CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95772437 GOTBAIXNEHVFNA-OZQHCQBDSA-N 485.647 2.073 0 1 JEAF COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(Br)cc4)[C@H]3C2)cc1 95871577 DLNRXCNZCYEQJO-SFHLNBCPSA-N 459.340 2.407 0 1 JEAF CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cccc(OCC(F)F)c1 96172795 YQTREVLTAXSRAT-UHFFFAOYSA-N 460.499 2.435 0 1 JEAF Cc1cc(C)c(S(=O)(=O)NC[C@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(C)c1 143744739 IPZUHYXCVPMHRF-ZSTWQFLISA-N 452.532 2.403 0 1 JEAF CNS(=O)(=O)c1ccc(Nc2nc(N)c([N+](=O)NC#N)c(OCC3CCCCC3)n2)cc1 169730396 KKFFXXINUMDTPK-UHFFFAOYSA-N 461.528 2.066 0 1 JEAF CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](C)N)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 221183049 BXFODYODQXVPDM-ZLQRJZPTSA-N 467.610 2.080 0 1 JEAF COC[C@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)C[C@@H]1n1nncc1-c1ccc2cc(OC)ccc2c1 473137056 WGSKBWQXZFTZAR-MDNUFGMLSA-N 477.521 2.451 0 1 JEAF COc1ccc(Cc2nc3c(Br)ccnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956811 JRGAVWFZYVEFRO-UHFFFAOYSA-N 467.345 2.341 0 1 JEAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)cc12 587037707 MLVLFOMXAHAEMD-ZDUSSCGKSA-N 488.595 2.331 0 1 JEAF CCCCS(=O)(=O)N[C@H](C[C@@H]1CC(c2ccc(OCC3CCNCC3)cc2)=NO1)C(=O)O 13760797 KRUSDHIFSCLRHT-PZJWPPBQSA-N 467.588 2.121 0 1 JEAF COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NCc2ccccc2)cc1 27104165 NZCSKROREKVISV-ZEQRLZLVSA-N 499.589 2.453 0 1 JEAF C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O 34930450 ICACWKLCNCPHAM-YJBOKZPZSA-N 464.411 2.273 0 1 JEAF in-vivo CCO[C@@]12CC[C@@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@@H]12 40405927 LXYMAMBIGFXLBY-VBSKWEFZSA-N 483.609 2.357 0 1 JEAF O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82086002 DVGSSYWDIMZZJO-NRFANRHFSA-N 492.532 2.207 0 1 JEAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC 82131196 MVZODOZTBZEGME-UHFFFAOYSA-N 492.584 2.188 0 1 JEAF CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 82166131 FZKQRCXGONXJTJ-FGZHOGPDSA-N 490.670 2.374 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C 95680372 DDVNYURUVGAPIL-SAHWJRBASA-N 495.580 2.472 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2 95681100 VMVKNOPXPGYPJD-YZZKKUAISA-N 498.580 2.313 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C 95687547 SESFTLYHWVEFNW-QQMNAOGKSA-N 455.559 2.441 0 1 JEAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@@H]34)cc2)c1 95871539 VBVPPYGZVSHMHA-SONWIMMPSA-N 450.535 2.286 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cc(F)ccc3F)O[C@@H](CO)[C@@H]1O2 95901580 PTZKUMYBXIPSAJ-ZAZKGPHZSA-N 489.519 2.166 0 1 JEAF O=C(Nc1ccccc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO 95906858 FPUMQEXGOLJBEM-IHPCNDPISA-N 451.520 2.224 0 1 JEAF COc1cnc(-c2ccnnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 117031381 GNGDTVKVNBHXGC-UHFFFAOYSA-N 470.489 2.196 0 1 JEAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cccnc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142680508 GQTOYQNDZQOUHI-RMDKCXRXSA-N 481.896 2.434 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(c5ccccc5O)C(=O)[C@@H]34)[C@H]2C(=O)N1c1ccccc1O 169296099 LCAQLWJRGUQMJA-SWIADZIYSA-N 456.454 2.071 0 1 JEAF COc1cc(O)cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)c1 238758634 OZUNHAWIRUDPHS-HKTJVKLFSA-N 482.441 2.363 0 1 JEAF O=C1[C@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 261089300 DESLCFYPPRPCGH-UAFMIMERSA-N 487.544 2.326 0 1 JEAF O=C(O)Cn1cc(I)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)n1 587184515 ALVGORFESSLAJV-UHFFFAOYSA-N 491.249 2.175 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](CN)c4ccccc4)CC3)nc2c(F)c1OC 1772606025 LHRASABPYHLDGM-INIZCTEOSA-N 468.533 2.150 0 1 JEAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)[C@@H]4C=CC[C@H](C)C4)CCC[C@@H]3[C@H]2[C@@H]1CO 2356295291 YZHOSXSJEOCOHC-UZEXWHFLSA-N 487.593 2.376 0 1 JEAF C[C@@H](CCC[C@@](C)(O)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356563957 GOFUVFOWFYXTFB-FQYKKJBDSA-N 468.675 2.468 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](CC(C)(C)[C@@H]4O)[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl 2356722621 LQTJAFFCCNXSBS-FRHOYHGXSA-N 484.973 2.035 0 1 JEAF COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C[C@@H](O)C(C)(C)O)c(O)c(C(C)=O)c1O 14585772 CJYWXYKMJMRSBY-OAHLLOKOSA-N 478.494 2.202 0 1 JEAF biogenic CCNCCCCNC[C@H]1C[C@@H]1CNCCCCNC[C@@H]1C[C@@H]1CNCCCCNCC 27523110 ZABSGYSVDMBLTO-POTDNYQPSA-N 452.776 2.177 0 1 JEAF NCCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O 27561142 XVONNVSNDXGQLX-JOCHJYFZSA-N 491.525 2.168 0 1 JEAF O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1cccc2ccccc12)C(=O)O)C(=O)O 40974843 YTNCMJNDHZDETK-OALUTQOASA-N 459.499 2.170 0 1 JEAF O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCNCC3)cc2c1=O)NCC1CC1 58592777 YMFZWHPPFHPHFO-UHFFFAOYSA-N 475.593 2.264 0 1 JEAF C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@H](O)[C@@H](O)[C@H]1O 59763239 FRKNVAWDQIICIE-LAPGKHNISA-N 498.484 2.262 0 1 JEAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@H]1CO 95675656 GZDPKZCGLLNMKC-HFMPRLQTSA-N 496.564 2.184 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C 95686768 IBQJHZUKHGABSY-YZZKKUAISA-N 490.626 2.459 0 1 JEAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)cc1 95797087 DFATUARXDJAGGJ-CLCZQPDDSA-N 457.530 2.497 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)OCc2cn(nn2)CCCC1=O 95850371 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CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(CCO)CC3)nc3c(C)cccn3c1=O)CC2=O 587487353 WQGWYNHCWDUBPE-JOCHJYFZSA-N 492.576 2.482 0 1 JEAF C[C@@H](N)C(=O)N1CCC(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1 1772621706 OMYRHUCIBLXTRT-CQSZACIVSA-N 486.527 2.038 0 1 JEAF O=C1CCc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1 2929202 NEGYMSSDHXGBLI-JOCHJYFZSA-N 486.569 2.212 0 3 JEAF N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F 40867080 IAALQTKIKOMZPX-YJYMSZOUSA-N 458.444 2.143 0 1 JEAF COC(=O)N1CCC(n2c(=O)n(Cc3nc(C)c(C)n3CCCCO)c3cnccc32)CC1 95591871 AAAPJPRRMCROHP-UHFFFAOYSA-N 456.547 2.235 0 1 JEAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1 95880189 CZVPMRDNYNOPGF-JDBHKMHASA-N 473.529 2.057 0 1 JEAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)c1ccccc1F 95906101 HUQMVEFBXODVNG-YSGRDPCXSA-N 470.950 2.486 0 1 JEAF COC(=O)C12[C@H]3[C@@H]4C5(C(=O)OC)[C@H]([C@H]1C35C(=O)N(C(C)C)C(C)C)C42C(=O)N(C(C)C)C(C)C 102985335 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CCCCOc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1 13863419 IRVGVLJCCVMVAY-LJQANCHMSA-N 472.560 2.092 0 1 JEAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1 26575600 MEIQYGINPYGNOM-YLUJWVCVSA-N 476.430 2.441 0 1 JEAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccccc1 82133007 IHSCUUOCACWAGS-FQEVSTJZSA-N 469.586 2.361 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccccc1 95853627 LRGQRQSILJGYFZ-PMAPCBKXSA-N 475.611 2.410 0 1 JEAF CCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1 206311539 CKNDVDLSIUTQOV-FTJBHMTQSA-N 474.605 2.458 0 1 JEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ncccn5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 253637173 FHOAIIUVJNMYMA-BMMUCOKXSA-N 478.593 2.354 0 1 JEAF CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1)Oc1ccccc1 299804544 BVEPBUNOHOWLPF-WDCVAIDASA-N 479.426 2.456 0 1 JEAF Cc1ccc(N[C@@H](C)c2cc(C(=O)NCCN(C)C)cn3c(=O)cc(N4CCOCC4)nc23)cc1 299830908 ZHDOSMLAODTYKW-IBGZPJMESA-N 478.597 2.304 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)c1 299879754 LEUFUJCYCVUPFR-JMUQELJHSA-N 470.566 2.433 0 1 JEAF CS(=O)(=O)N[C@H]1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1 653718825 PDYWNBXTWVNQDC-QFIPXVFZSA-N 498.653 2.043 0 1 JEAF C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCOC(F)F)c2c(CO)n1)c1ccccc1 1772608798 HDJNNLOPPRKSMK-PIGZYNQJSA-N 451.430 2.312 0 1 JEAF COc1ccc(Oc2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)cc1 1857596822 YDLRFEAUTBTFKM-UHFFFAOYSA-N 457.386 2.163 0 1 JEAF O=S(=O)(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@@H](O)C1)c1ccc(F)cc1 2356531781 MLKYRJFBSOTQFM-HOTGVXAUSA-N 464.437 2.099 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC 82218464 JQPJRVXGCGFWJF-FHTQRDFDSA-N 498.576 2.409 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O 95716964 VAZJMIZMRUUHAW-HYFFOGBASA-N 488.610 2.171 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC1CCCC1)CC31CCN(S(C)(=O)=O)CC1 95867556 ILKVIRNAVJWQCH-HXUWFJFHSA-N 490.626 2.471 0 1 JEAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CC[C@@H](O)C4)CC3)cc1)CCO2 261075978 AXWIAYYTDLBEFK-MBOZVWFJSA-N 465.554 2.355 0 1 JEAF CC(=O)NC[C@@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 261147399 ODFQYATUYLCXBK-FHWLQOOXSA-N 462.620 2.131 0 1 JEAF Cc1cc(=O)oc2cc(N(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12 299823298 DKHGFVQELICRIC-UHFFFAOYSA-N 457.464 2.071 0 1 JEAF Cc1ccc(C(=O)CC[C@]2(CCC(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)s1 963226958 YXIYOUXQMRYZPG-KXNSMUHISA-N 470.551 2.261 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@H](C)[C@H](O)C[C@H]([C@H](C)CCCC[C@H](C)O)OC(=O)[C@H]2CCCN2C1=O 2356569740 QOCRZHBXYGQZJC-LCAZBYTKSA-N 468.635 2.398 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccccc5)n4)CO[C@H]23)cc1 2356863935 UTUBGZYRYILELA-GXRSIYKFSA-N 452.536 2.377 0 1 JEAF O=C(Nc1ccn(CCCN2CCC(N3CCOCC3)CC2)c(=O)n1)OCc1ccccc1 61922396 UQPVCCHZUUFNCJ-UHFFFAOYSA-N 455.559 2.179 0 3 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccc2ccn(C)c2c1 61946404 BWTMYHAPSQQINJ-XLNZFTOWSA-N 496.612 2.067 0 3 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 61947799 NEXLFLQFCDOFIH-GCKMJXCFSA-N 460.575 2.305 0 3 JEAF NC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(N)=N1 1707216 XHNFAKQGACPDTB-INIZCTEOSA-N 456.919 2.079 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(F)cc4)nn3C)nc2n(CCC)c1=O 13559725 XHVOKEPFWZTFNN-UHFFFAOYSA-N 467.505 2.427 0 1 JEAF COc1ccc(CCNc2nc(NCCCCNC(=O)C(N)=O)nc3cc(OC)c(OC)cc23)cc1 82118616 NSJOSEIMEAGEQI-UHFFFAOYSA-N 496.568 2.104 0 1 JEAF COc1cc(C[C@H](CCO)[C@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OC)c2)ccc1O 85595759 YQIBJRQRDXESNT-CMKODMSKSA-N 450.528 2.409 0 1 JEAF biogenic,in-vitro CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95688786 OXKAOHVNWAVCBO-DMPWYTOCSA-N 469.542 2.081 0 1 JEAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95709342 UXAVTYRKUWRXOV-HKARXFIJSA-N 482.581 2.149 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1cncnc1 95716724 FUZZVCGWGOUNFO-KHCICDEESA-N 497.621 2.439 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccccn1)O2 95730327 QZTHWNUUUJWOTB-FCJXAUIASA-N 452.555 2.431 0 1 JEAF COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C3=O)cc1 95849801 TWZPICGCVYIJBM-HYFFOGBASA-N 491.610 2.278 0 1 JEAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1nccs1)N1CCOCC1 95879783 KLFOQJJJOQHNLQ-ZXMXYHOLSA-N 496.633 2.285 0 1 JEAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]2N1Cc1nccs1 95884587 VROAXWWRWFQWDA-HXHBTQRASA-N 467.547 2.317 0 1 JEAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900145 WYEDUFWRPDFXLO-NZIIXAFUSA-N 463.508 2.054 0 1 JEAF CC(=O)N[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149149972 AZQQEUJRDLWUNT-WOVMCDHWSA-N 464.492 2.308 0 1 JEAF Cc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1 205772984 QZVWVAJOMQEGKF-HSGBFHSBSA-N 479.566 2.418 0 1 JEAF C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255197278 AVQGJLHNQFQHQR-KXAUSBSDSA-N 480.686 2.490 0 1 JEAF CC1(C)S[C@H]2[C@H](N=c3ccn(COCC(Cl)(Cl)Cl)cc3)C(=O)N2[C@H]1C(=O)O 377576686 RFKZNYLVMBCSJO-MDZLAQPJSA-N 454.763 2.249 0 1 JEAF COC(=O)CC[C@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587258891 GGTXHTIGCXNVJP-HNNXBMFYSA-N 475.488 2.439 0 1 JEAF CC(C)[C@H]1C[C@@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772599785 JODXVKGCQZLSFK-LRHNDGHRSA-N 471.583 2.474 0 1 JEAF COc1c(-c2ccccc2)cc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)c1O 2356435948 ULMASYHIMBKYFX-CPNMWRESSA-N 468.458 2.006 0 1 JEAF COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)Nc2c(C)cccc2C)cc1OC 169304531 GCVGMQQNQXABLW-XMMPIXPASA-N 489.594 2.322 0 3 JEAF C=CC(C)(C)[C@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@@H]1C(=O)N3CCC[C@@]3(O)C(=O)N12 14615699 DMIIGSHOFYCWKW-ZXHXWWIOSA-N 465.550 2.318 0 1 JEAF biogenic CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)OS(=O)(=O)CC2 43020111 GLABHUZSEHKTBW-XZOQPEGZSA-N 497.617 2.380 0 1 JEAF O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3)N1CCOCC1 82201268 ZPPDQILNSDXGSJ-UHFFFAOYSA-N 481.597 2.316 0 1 JEAF O=C1CCCN1CCn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204912 HCNMLADESNSLMI-IBGZPJMESA-N 465.579 2.343 0 1 JEAF CC(=O)NCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccco1 84672270 GWFAZVHLLSFBBK-UHFFFAOYSA-N 491.581 2.337 0 1 JEAF CN(C)Cc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H](CO)O2)nn1 95676379 DSJATXUDYPTXRQ-GPXOXTDOSA-N 499.637 2.284 0 1 JEAF CN(C)Cc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H](CO)O2)nn1 95676382 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biogenic COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(Cl)c1 27411113 KGHLLVUWZFSJMY-BZBOOMRRSA-N 499.844 2.307 0 1 JEAF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCO[N+](=O)[O-] 27765663 YCEDTDPGYTYRKE-ZCCHTWKOSA-N 491.537 2.097 0 1 JEAF CC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(F)cc4F)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34474022 NHHICKKYGUDFNL-KREFBHGWSA-N 490.419 2.095 0 1 JEAF C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 34892447 ZNGRROXWWVADQO-YWTNHNAXSA-N 454.662 2.439 0 1 JEAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1 82071633 KJPPUWXKFFEAGA-FQEVSTJZSA-N 489.711 2.491 0 1 JEAF COCC(=O)NCCCCNc1nc(NCCCN2CCCC2=O)c2cc(OC)c(OC)cc2n1 82118520 YZEYLKBGJSADOQ-UHFFFAOYSA-N 488.589 2.026 0 1 JEAF Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)cc1 87723629 XKFHKKVZHJUOQC-WCVGIQGPSA-N 461.562 2.337 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@@H](C)CO2 95687640 BTKTWSKQBWPIDP-HYFFOGBASA-N 475.586 2.404 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95726299 AGLKVSZFYJNUSF-YZZKKUAISA-N 462.554 2.286 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)c1 95904975 XCICFYVKAHQMNG-AVCGJXAMSA-N 472.567 2.231 0 1 JEAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CO[S@@](C)(O)O1 103015444 HZVOYNGXJGADKE-DHLDUQRVSA-N 452.525 2.265 0 1 JEAF CCc1[nH]c2nc(Sc3cncc(S(=O)(=O)N(C)C)c3)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl 103093809 LEERBBRZWJUZER-LAQFHYBYSA-N 494.046 2.364 0 1 JEAF Cn1cc(-c2cccc(Br)c2-n2c(O)c(CC(=O)O)c(CC(=O)O)c2O)cn1 587934186 CFTOQRWTCJJJHE-UHFFFAOYSA-N 450.245 2.306 0 1 JEAF Nc1ncc(-c2cc([C@H]3[C@H]4CN(C5COC5)C[C@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)F 653668783 SVLMRHPSEJFEMH-MEJJKBAISA-N 456.497 2.365 0 1 JEAF CCCCCCc1cnn(Cn2cc(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)n1 1857611073 SRFQLKNFEUGHMA-JOCHJYFZSA-N 471.516 2.498 0 1 JEAF CC(=O)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356437060 FQXKZRWLIJVZPF-XKQUMXSFSA-N 478.626 2.482 0 1 JEAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)CCC(=O)O)[C@H]2C(=O)N3)cc1 2356813240 CENYUPLHBFSAFZ-OFNKIYASSA-N 463.490 2.382 0 1 JEAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2-c2ccccc2)c1 2356854425 ROOVAUUXNHFTAG-YSTOQKLRSA-N 465.466 2.473 0 1 JEAF Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(C)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2ccccc2F)cc1 95601641 SYSORGKWILJGMW-NXQKYAITSA-N 470.522 2.316 0 3 JEAF Nc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ncccc3s2)C1=O 3919811 UORSJJNIHCUTDL-INIZCTEOSA-N 468.564 2.088 0 1 JEAF Cn1c(=O)n([C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)c2ccc(O)cc2)c(=O)c2ccccc21 15968932 WQUZFTGPCXYBEJ-VXKWHMMOSA-N 473.485 2.132 0 1 JEAF biogenic CC(C)c1cccc2c1C(=O)N(COc1ccc(S(=O)(=O)N3CCOCC3)cc1)S2(=O)=O 26965624 CLYBWDZBWSWXNK-UHFFFAOYSA-N 480.564 2.012 0 1 JEAF CCn1c(-c2nc(-c3ccnc(N4CCN(C)CC4)c3)cnc2N)nc2cc(S(C)(=O)=O)ccc21 45194992 ORYDWKMVXPHXJH-UHFFFAOYSA-N 492.609 2.313 0 1 JEAF COC(=O)c1cccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)c1 66075767 ZDSOEQCQGREIJL-MRXNPFEDSA-N 473.455 2.451 0 1 JEAF CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCO)CN3c2ccccc2)cc1 66251747 KTVJSLNWGUSEPZ-UHFFFAOYSA-N 478.593 2.331 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCCCN(C)C 82071240 ADPODLNUAPJNDE-HXUWFJFHSA-N 476.599 2.460 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)c1 82218695 CQOOHPKBENFDRQ-RZFNWQHOSA-N 470.566 2.433 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CN(S(=O)(=O)c2cccc(C)c2)C1 95796330 ULPICNQPCCMLSF-OAQYLSRUSA-N 455.580 2.416 0 1 JEAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95861327 BRYKRAAGJVMQDR-CKNGIIGNSA-N 484.553 2.428 0 1 JEAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@H]2CO)c1 95907455 DNMHWJOQKDICNJ-AAIMPIBUSA-N 490.557 2.370 0 1 JEAF CN(C)Cc1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1 112940924 YXFHSKVBWDUQIW-UHFFFAOYSA-N 466.563 2.361 0 1 JEAF CS(=O)(=O)CCNCc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1 221113815 ZRDNEJLPQNHMEE-SFHVURJKSA-N 496.572 2.231 0 1 JEAF C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261128031 KPAPBIGYYIHKMY-UGKGYDQZSA-N 482.585 2.074 0 1 JEAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2c1)N1CCOCC1 586959915 LTEIYAWNAQWNBG-UHFFFAOYSA-N 466.479 2.087 0 1 JEAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2cc(Br)cnc2Br)c1O 587941403 USUJCCCTDFNFPD-SSDOTTSWSA-N 450.039 2.451 0 1 JEAF CN(C)CC(=O)N1CCC(C)(C(=O)N2CC[C@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)CC1 618016778 ALTOJBUGGQGKIL-QHCPKHFHSA-N 462.978 2.458 0 1 JEAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)nc2c1S(=O)(=O)CC2 1857590274 SFZDYYRJSPRIRS-VOGSPBGVSA-N 471.514 2.212 0 1 JEAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](Cc4occc4[C@@]3(C)O)[C@]12C 2356498725 GRIUEFBGHLVFNG-PWAMDBFYSA-N 450.528 2.071 0 1 JEAF CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 777379 HPLHNSDSDOXZBK-BJKOFHAPSA-N 478.593 2.165 0 1 JEAF COC(=O)/C=C(/C(=O)OC)[C@]1(C)c2cc(C(=O)OC)c(C(=O)OC)c(N)c2C(=N)N1c1ccccc1 5616010 GKDZAAVJGVVKFV-KLYWEFMKSA-N 495.488 2.175 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OC)cc4)nn3C)nc2n(CCC)c1=O 13559726 OWCPKXHXQJSDKG-UHFFFAOYSA-N 479.541 2.297 0 1 JEAF O=C(O)CCNC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)CNC(=O)OCc1ccccc1 13734493 AILANHLKGGHWMP-SFHVURJKSA-N 464.411 2.275 0 1 JEAF CCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 27987058 CIYQAMNYFBSTRE-SAMMZNCHSA-N 468.631 2.300 0 1 JEAF CNC(=N)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c2c1CCCO2)CC[n+]1cc[nH]c1 85627068 FIWGLJJANCYIKL-LJQANCHMSA-O 470.594 2.167 0 1 JEAF biogenic,in-vitro CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95688045 BPPTWRCUANEQBI-NJNPRVFISA-N 491.633 2.111 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 95712564 YGULAZHXHXLHGG-GLDPYIMESA-N 489.576 2.460 0 1 JEAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95823075 QUOXJXBRTLYMMS-SPEDKVCISA-N 491.633 2.415 0 1 JEAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]2CO)c1 95905462 WWSCTDIXSASFCN-CEWLAPEOSA-N 482.986 2.242 0 1 JEAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCCN1CCCC1 95906613 HCUSEGCDRSIHAZ-QRVBRYPASA-N 470.492 2.114 0 1 JEAF CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cnco4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101034992 RLDSXGKXSYXTOQ-GBXCKJPGSA-N 465.462 2.231 0 1 JEAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cnccn3)CC2)C1 101469140 VVCJMAZMIRREGR-PWHSHALESA-N 491.514 2.246 0 1 JEAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccc(CN2CCN(c3ccncc3)C2=O)cc1 101626685 PQSFNPOPVDGSFR-FAQXLEIZSA-N 483.528 2.222 0 1 JEAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)N2CCC(N3CCOCC3)CC2)cc1 143387929 CLBDATVAZOOTHJ-FPYGCLRLSA-N 456.568 2.219 0 1 JEAF COC(=O)/C=C1/C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3 214473538 IHGCEHKNZOZFOE-AMXQDHIJSA-N 474.462 2.167 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cnccn2)C1 299886104 WOKGYBCSQDFOHI-ZHALLVOQSA-N 461.563 2.002 0 1 JEAF CCN(CC)S(=O)(=O)c1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1 587227748 VNGSWDXPOZDGMF-UHFFFAOYSA-N 473.555 2.136 0 1 JEAF N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)Cc4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F 653760680 OHDVTPZUIWTUEC-MFMILTCTSA-N 490.536 2.198 0 1 JEAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170395 AFBKECVMNIPQPO-KPZWWZAWSA-N 459.808 2.067 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4C)C[C@H]3CO2)c1C 1772646902 PVLCLRMUJRRIPM-GHTZIAJQSA-N 476.516 2.191 0 1 JEAF CCn1cnc2c1c(O)nc(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1 1857772070 YPWOEZQECSJPBJ-UHFFFAOYSA-N 453.524 2.154 0 1 JEAF O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=S)NCc2ccco2)C1 2356319361 BEEFYJMBSPGCKK-KGWSWXIGSA-N 481.666 2.235 0 1 JEAF COC(=O)[C@@]12CC[C@H](C)[C@@]3(C[C@H](c4ccoc4)OC3=O)[C@H]1CC[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC 2356602989 STLXALJOGDJTTI-UUWIQACGSA-N 478.494 2.089 0 1 JEAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)O 27864814 VIIOEJCZBNDNEN-LEWJYISDSA-N 450.539 2.135 0 1 JEAF Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](c3ccccc3)C3CN(S(C)(=O)=O)C3)C[C@@H]2C1 64528002 DBSLHCAGEQCJEH-AOHZBQACSA-N 497.665 2.163 0 1 JEAF CS(=O)(=O)Nc1cccc(-c2cc(N3CCOCC3)nc(NCCc3ccncc3)n2)c1 66260229 PORIACZPEFTTRE-UHFFFAOYSA-N 454.556 2.401 0 1 JEAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 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NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3ccncc3)cc1-2 150103999 BECUXYVLTSADII-UHFFFAOYSA-N 488.529 2.032 0 1 JEAF O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1O)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4O)C(=O)[C@@H]3[C@H]12 195394012 LCAQLWJRGUQMJA-AVFQHXEPSA-N 456.454 2.071 0 1 JEAF CN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(C#N)cc1 210879014 NRVYAHZFUNDLSA-GOSISDBHSA-N 493.543 2.239 0 1 JEAF C/C=C(\C)C(=O)O[C@H]1C/C(C)=C/[C@H](OC(C)=O)C[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 238777262 QIHPZTFFXLCGAD-CYAKHNMBSA-N 462.495 2.479 0 1 JEAF CC(C)[C@H]1NC(=O)[C@@H](C)[C@H](O)C[C@@H]([C@@H](C)CCCC[C@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 253665410 JKARYSQDCYPQGG-SPKZCENISA-N 454.608 2.008 0 1 JEAF Cc1c(O)ccc2c1[C@@](C)(c1ccc(-n3cc(C(=O)[C@H](C)n4cncn4)nn3)cc1)N[C@H](C(=O)O)C2 963527819 QYFRMNMGRJYDKN-AMBFMVRQSA-N 487.520 2.179 0 1 JEAF O=S1(=O)CCN(Cc2ccc(-c3nc(O)c4c5c(sc4n3)C[C@H](CO)CC5)cc2)CC1 1772641009 OFBMFGKADIDNRU-OAHLLOKOSA-N 459.593 2.392 0 1 JEAF C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(C(N)=O)ccc32)C1=O 1857632077 FEPDYVAGHNCHJR-QMTYFTJSSA-N 460.534 2.306 0 1 JEAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2cc(O)c(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C 1857655751 GINUMNWJZFEWRM-WBADGQHESA-N 463.502 2.127 0 1 JEAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1ccc(OC)nc1 13681460 GWGHONLCHRTMPN-ZVDOUQERSA-N 458.540 2.118 0 1 JEAF N[C@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 27557080 AZBAOXFFFLMUBH-DSITVLBTSA-N 487.556 2.028 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C 95708489 BNYBXDVGMPRXQX-YVHKJVDXSA-N 472.561 2.128 0 1 JEAF CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95753724 GOTBAIXNEHVFNA-FOUBCARRSA-N 485.647 2.073 0 1 JEAF O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1C(=O)C1CCOCC1 95881273 SVIXMLMOQGMEHD-HFOXQMJASA-N 495.620 2.391 0 1 JEAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1 169324893 ZBSURXIIEJERBJ-LWGIEYQJSA-N 474.414 2.217 0 1 JEAF CC1(C)S[C@H]2[C@@H](N=c3ccn(COCC(Cl)(Cl)Cl)cc3)C(=O)N2[C@H]1C(=O)O 377576685 RFKZNYLVMBCSJO-GVXVVHGQSA-N 454.763 2.249 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1F 473170712 KYXVVLWRZVDBNP-DKICVRJWSA-N 492.490 2.200 0 1 JEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2nc(Br)c[nH]c-2n1 586946808 SSCZBWZCAXIPRR-NSHDSACASA-N 452.334 2.500 0 1 JEAF CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)n1 1772576945 CNZLAHITQXPOEJ-YLTWVVNKSA-N 474.627 2.150 0 1 JEAF CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@H](O)[C@]3(C)[C@H]1OC(=O)c1ccccc1 2356352326 RMLHAXMHDFQHQT-GGWMNCRISA-N 490.549 2.165 0 1 JEAF CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](O)C(=O)[C@H](C)[C@@]21CC[C@@](C)(CCO)O1 2356606214 HMFMAEXXECBEBP-BZTFVSEUSA-N 454.560 2.174 0 1 JEAF CC(=O)Nc1ccc(S(=O)(=O)Nc2cncc(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1 33048588 TYWMSYAHTXSKPL-UHFFFAOYSA-N 468.491 2.500 0 1 JEAF O=C(Nc1ccc(Cl)cn1)[C@H]1CNC[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F 58575813 FTQZLCSFOJPPMA-HOTGVXAUSA-N 455.877 2.438 0 1 JEAF O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[nH]c2c1C(=O)CCC2 58576056 HXIVCBZYBQNXPZ-LGMDPLHJSA-N 499.545 2.065 0 1 JEAF CN1CCc2nc(C(=O)NC[C@H](CC(=O)O)NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 71296531 MBXYCGUSMVLQGG-ZDUSSCGKSA-N 475.958 2.269 0 1 JEAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 82193733 HQGXFFOGVFUJPZ-JAXLGGSGSA-N 482.606 2.340 0 1 JEAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95891743 ZDWZTRPKJFMKIW-KAGYGMCKSA-N 467.522 2.464 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95900587 UITZQDWRSZBATF-HYWXBTQMSA-N 472.563 2.398 0 1 JEAF CCOC(=O)N1CCC(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]4C2=O)CC1 169299963 RDEGGAFXQVIETE-UWHHFBIGSA-N 469.538 2.427 0 1 JEAF COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(NS(C)(=O)=O)C4(C)C)c(C(N)=O)cnn3c2)cn1 169710843 SOEFLHKERSTVLR-JPYJTQIMSA-N 486.598 2.412 0 1 JEAF CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3C(=O)[C@@H](O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 255214456 HAHDMPYVICRDBK-KGUULMIJSA-N 474.550 2.077 0 1 JEAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4cc(C(=O)O)[nH]c4-c4c(C(=O)O)cc(C(=O)O)nc41)[C@@H](C2)C3=O 587438302 NDPDSFIKLKIMQP-BUBHHJDNSA-N 490.380 2.019 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCS[C@H]2C 961950506 MECNRVGZQQYTBQ-ZTPXZGBASA-N 467.591 2.099 0 1 JEAF NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(F)cc2)cc1 1857574011 KNISJBIRKZDEOX-UHFFFAOYSA-N 488.541 2.205 0 1 JEAF O=C1N=C2NNC(C3CCN(c4ccc(-c5ccccc5)nn4)CC3)=C2[C@@H](C(F)(F)F)[C@H]1O 1857599601 IMYXKSKTQWBLIW-IEBWSBKVSA-N 458.444 2.200 0 1 JEAF CC(=O)NCCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356393960 YWUNZTBWUWLUMY-PWMVDUFBSA-N 486.638 2.263 0 1 JEAF COc1ccc(CCN(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC 13151240 LZDOPVWJNORBDQ-UHFFFAOYSA-N 484.557 2.245 0 3 JEAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](Cc1ccccc1)C(=O)N2 756153 AKSMVEVDMRIHHP-LOSJGSFVSA-N 492.620 2.474 0 1 JEAF O=C(O)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1 13803133 ZCBCTVUDWUBKKH-QFBILLFUSA-N 495.418 2.495 0 1 JEAF CC(=O)OCC1=CO[C@H](OC(=O)[C@@H](OC(C)=O)C(C)C)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]21CO1 14771183 VSUJAXGURPSNJL-UXURVUHGSA-N 480.510 2.204 0 1 JEAF endogenous,in-man CC(C)NC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@H](CC1CCCCC1)C(N)=O 25421496 JFFUKTGGUOJWBB-RTWAWAEBSA-N 489.592 2.011 0 1 JEAF biogenic CCCc1nc(C)n2c(O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 28352946 IORIFVGSXLSIDK-UHFFFAOYSA-N 474.587 2.093 0 1 JEAF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O 40976126 JMKIURAPINPYAD-VABKMULXSA-N 496.652 2.303 0 1 JEAF COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CO)CC2)cc1NC(C)=O 73293838 RILUGKNQULOTLJ-UHFFFAOYSA-N 477.583 2.349 0 1 JEAF COc1cc(OC)cc(-c2ccc3c(c2)[C@@H](CC(=O)OC[C@@H]2CO2)C(C(=O)OC[C@@H]2CO2)=C(N)O3)c1 95560382 YIOXJOBFDHDPDY-IRFCIJBXSA-N 497.500 2.291 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95690499 UPGINRWREGYSMW-PNCHPQGNSA-N 498.580 2.313 0 1 JEAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 104638831 RWPCALOBXOVMQX-HOJAQTOUSA-N 450.576 2.310 0 1 JEAF C[C@@]12CC[C@@H]3[C@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 169721730 KFAGDIJESKSELW-PKWAOOJPSA-N 482.614 2.059 0 1 JEAF COCCc1cc(CC[C@]2(C)Oc3cc4oc(CO)cc(=O)c4c(O)c3C[C@@H]2O)ccc1N 2356305529 MBMBOIYKOVJDJR-DHLKQENFSA-N 455.507 2.449 0 1 JEAF C[C@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C(=O)CC[C@]12C 2356671212 RAWNWCYNFNDOCX-COIIOYCMSA-N 452.548 2.114 0 1 JEAF C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N3CCN(C)CC3)cn2)C[C@@H](C)N1 5742211 YBKKWAYASIEQIJ-CALCHBBNSA-N 494.571 2.161 0 1 JEAF COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 38751527 RZRAMVRYNHVTFQ-LJQANCHMSA-N 469.517 2.231 0 1 JEAF CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCO)C(N)=O 82191222 ZSFYBGUEEVKWIB-IBGZPJMESA-N 451.527 2.301 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O)OCC 82219055 OWWQSOKJUGGCHG-GIVPXCGWSA-N 484.530 2.368 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN(C)C)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95693235 REUNTGUOEHKOBZ-FGSXEWAUSA-N 476.618 2.319 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888810 PGLLJCKXISNIGD-KJXAQDMKSA-N 481.549 2.359 0 1 JEAF CO[C@H](CN(C)Cc1nccs1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899161 HDBUQVYPKWOJFH-GPMSIDNRSA-N 459.609 2.437 0 1 JEAF O=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 95906428 VQUMIWADEAIOKY-SXLOBPIMSA-N 457.568 2.035 0 1 JEAF CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)Cc1cn(CCF)nn1 96905507 UIYACEHVURDGPJ-UHFFFAOYSA-N 497.316 2.047 0 1 JEAF CN1CCN(CC(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)CC1 167083064 QYJBHOUPUZXJFO-UHFFFAOYSA-N 460.582 2.492 0 1 JEAF CO[C@H]1[C@@H](O)[C@@H](OC)[C@H](O)[C@@H](OC(=O)c2cc3c(c(CC=C(C)C)c2)OC(C)(C)C=C3)[C@@H]1O 238737191 PCJVKZNPSRQIEC-TYKCCMTFSA-N 462.539 2.031 0 1 JEAF COc1ccc(C=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)n(CCN(C)C)c2=O)c(OC)c1 299808184 CNMRAJDAYFCFSA-LSLVHRIXSA-N 485.993 2.122 0 1 JEAF COc1ccc(Cc2nc3cc(Br)ncc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957315 YBJGPCIJJABMFS-UHFFFAOYSA-N 467.345 2.341 0 1 JEAF COc1cccc(CNC(=N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1N1CCCCC1 653849097 SLPPYJQJFIENGT-IBGZPJMESA-N 453.543 2.094 0 1 JEAF CCOC(=O)[C@H]1CN(CC)C(=O)[C@@]12c1cc(OC)c(OC)cc1CCN2C(=O)c1ccccc1N 963134470 CHYCYRSNXFMTNZ-NIYFSFCBSA-N 481.549 2.221 0 1 JEAF CC[C@H](C(=O)NCCN1CCN(C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C 20416986 TUEUIIQDTDWKIT-JOCHJYFZSA-N 450.587 2.119 0 3 JEAF CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@H]12 14952591 LDOGEZTUWBORPG-KXOXPVICSA-N 458.602 2.276 0 1 JEAF COC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(OC)c3)CCC[C@H]2O)cc1 15671951 IEEGGXFKBIKGLA-NHCUHLMSSA-N 471.510 2.034 0 1 JEAF biogenic COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1 26575601 MEIQYGINPYGNOM-LWGIEYQJSA-N 476.430 2.441 0 1 JEAF CC(C)c1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 39183660 UJSBQFQPTRDCFW-XDXGNBCUSA-N 486.517 2.256 0 1 JEAF CN1[C@H](C(=O)N2CCc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21 95879746 IKWLAANTJJYJON-HFOXQMJASA-N 456.546 2.089 0 1 JEAF O=C(NCCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)C1CC1 95881767 OYSHQHUZVWGKJD-VHCQPULKSA-N 498.583 2.169 0 1 JEAF O=C(Nc1ccccc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO 95905058 WUBVHKKTSJJLMH-YTQUADARSA-N 451.520 2.224 0 1 JEAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C(C)(C)O)n(CCO)c3n2)cc1 96283248 RNSKAEKUJPCTAD-HNNXBMFYSA-N 483.573 2.080 0 1 JEAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C/N=c3\c(N4CCC(C)CC4)c(O)c3=O)cc2)C1 102548606 KOQYAEBKNBEEHQ-SQWATYMUSA-N 467.566 2.381 0 1 JEAF CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169705984 QOVXPTCADXFNFV-PZPBNIOOSA-N 469.504 2.316 0 1 JEAF CC(C)(CC(=O)N[C@H]1[C@H]2C[C@@]3(C)C[C@@H]1C[C@@](C(N)=O)(C2)C3)NS(=O)(=O)c1ccccc1F 473084067 QERVWPGFRRKIGI-WPMSQMOVSA-N 465.591 2.459 0 1 JEAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ncccc12 473179089 MAPIBLOTGVAZPL-XEKGUZQTSA-N 499.930 2.266 0 1 JEAF N[C@@H](Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587224715 MPYLUZSTQWLTOG-WFASDCNBSA-N 467.507 2.144 0 1 JEAF CC(C)(c1cc([C@@]23CCOC[C@@H]2C3)nc(-c2ccc(NC(=S)NCCO)cc2)n1)S(C)(=O)=O 1857610588 JBSBDFMWCBMKAU-QMHKHESXSA-N 490.651 2.380 0 1 JEAF Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)ccc1C(=O)Nc1ccc(S(=O)(=O)O)cc1 1631316 KQGPQPBNCNVIOV-UHFFFAOYSA-N 491.503 2.267 0 1 JEAF CNc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1 13800254 BJICCIKPCNFXBO-NRFANRHFSA-N 451.552 2.245 0 1 JEAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC1 27423991 XRVFWDDJBBPNJM-FGZHOGPDSA-N 488.629 2.394 0 1 JEAF O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N1CCC[C@](O)(c2ccccc2)C1 28131602 CMZFRWLURZZDEI-LEAFIULHSA-N 494.636 2.129 0 1 JEAF COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNCCO 28822232 HXZRUSOYDCGMMF-UHFFFAOYSA-N 460.897 2.395 0 1 JEAF Nc1nc2c(ncn2CCN2CCN(c3ccc(Cl)cn3)CC2)c2nc(-c3ccco3)nn12 28877557 AJXQVNAXZUVYGP-UHFFFAOYSA-N 464.921 2.187 0 1 JEAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)CCCC(=O)OC)C3 82196325 BMYSFCKKCHTYFT-UHFFFAOYSA-N 472.464 2.094 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@H](CO)O2)cc1 95675965 BXPDQGCNKCQIEP-JQVVWYNYSA-N 471.510 2.160 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)CC(=O)N4[C@H]3CO)cc2)c1 95794978 NXDZZIAGJJMBGZ-CUYJMHBOSA-N 461.562 2.353 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)c2ccncc2)CC1 95796626 ZQHFVYJIDWKTHE-FQEVSTJZSA-N 484.578 2.054 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@@H](O)[C@@H](O)CO1 216885502 SMMUTNAPPXJCAI-HZSPNIEDSA-N 465.482 2.230 0 1 JEAF CC(C)c1ccc([C@@H]2[C@@H](c3ccc4c(O)nc(O)nc4n3)C(=O)C(=O)N2CCC(=O)O)cc1 587558232 PABLSKUXRCSERP-QZTJIDSGSA-N 450.451 2.270 0 1 JEAF O=C(O)[C@@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccccc1 1772590772 SUILACMIIAYROZ-RUZDIDTESA-N 497.617 2.488 0 1 JEAF COc1cc(C(=O)NC2CCN(C)CC2)ccc1N=c1ccc2c([nH]1)N1CCCC[C@@H]1C(=O)N2C 1857612231 AVGGLPRMVXANOV-OAQYLSRUSA-N 478.597 2.415 0 1 JEAF C[C@@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356623492 JBQJBUSSZCBEON-ZGEPVIBBSA-N 468.675 2.468 0 1 JEAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCCC[C@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356865387 WKMDKBCYZLPPGF-RQXWZZHUSA-N 474.646 2.190 0 1 JEAF Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O 786772 SHPSNUFSLKCGOE-ZCYQVOJMSA-N 492.620 2.474 0 1 JEAF Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cnn1-c1ccccc1 1826632 VGSSQYZDGJLNCI-FGZHOGPDSA-N 462.506 2.057 0 1 JEAF COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC 1904744 PWHDGYLJKZMWQU-UHFFFAOYSA-N 482.541 2.454 0 1 JEAF CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13746811 VPJBKVTWSWWWOO-UFYCRDLUSA-N 494.658 2.159 0 1 JEAF CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 27648815 LESFYNZFQZTKFT-IBGZPJMESA-N 482.493 2.006 0 1 JEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)nccc12 28826966 ARHPJYQUPRCXQA-MRXNPFEDSA-N 450.524 2.284 0 1 JEAF COc1cnc(-c2ccn[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819947 ONTWBTUBVAJZCV-UHFFFAOYSA-N 458.478 2.129 0 1 JEAF COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CCC(=O)[C@]21C 35903073 BUWTXIVQINCIKO-ONTAUUTISA-N 476.522 2.328 0 1 JEAF biogenic,in-vitro Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1 43527434 MWSWUOBSHMSRJT-XPWALMASSA-N 469.655 2.201 0 1 JEAF biogenic COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)CCCC(=S)N[C@H](c1nc(CO)no1)CSC2 71329430 IOSILJJJXXHYEV-JSGCOSHPSA-N 497.595 2.178 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cncnc1)[C@@H](C)CO2 95689004 LMAOWKPBCKGOJC-STSQHVNTSA-N 485.585 2.068 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)C 95834057 RKLGLMCQNZIRBW-MRUHUIDDSA-N 479.574 2.408 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95865273 BCMMZURQTUEPCC-WCJKSRRJSA-N 469.542 2.081 0 1 JEAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)c1ccccn1 95881122 MRFLBDYAAXNIQU-QPAOKJHLSA-N 463.465 2.026 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCc1cccc(F)c1 95885297 FBAZHLCJNPGVMX-AFXVXQJMSA-N 456.514 2.282 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95886464 ZUVDOMVQNVGOKA-ACZWYYKOSA-N 461.386 2.255 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1Cc2ccccc2C1 95887790 JKLIXGQQXOXZKK-ROXDYWFKSA-N 478.589 2.039 0 1 JEAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95888251 ZADQECABAFRODQ-UCLAIMLFSA-N 458.540 2.302 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95891740 SYGWJDNQUITLCA-ZEYPLWLESA-N 499.539 2.498 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 100678666 RSTBAYLBZBFSKD-XMUBIYBFSA-N 455.990 2.475 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO)OCC 299876547 FWKYGVULGQDVGQ-NRSPTQNISA-N 484.530 2.368 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 299883736 RWPCALOBXOVMQX-SXLOBPIMSA-N 450.576 2.310 0 1 JEAF NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(Br)cc2)cc1 1857566770 MJFQIAOXMSGAGY-UHFFFAOYSA-N 491.367 2.422 0 1 JEAF CCCCC[C@H](O)[C@H]1O[C@@H](Oc2cc(OC)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O 2356360572 IWMIDPSROIPQSB-NAPQKZHBSA-N 478.538 2.193 0 1 JEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@@](C)([C@@H]2O)[C@H]3OC(C)=O)c1C 2356550466 UKPVUEBWITXZRF-ZUIDWRROSA-N 476.522 2.071 0 1 JEAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]21C 2356761119 KCBQUTGDLFZEIG-LQLPQUJBSA-N 478.626 2.340 0 1 JEAF COc1ccc(CNC(=O)c2cn(Cc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)s2)cc1 61925575 CKAWMWPTZNCOPN-UHFFFAOYSA-N 461.565 2.147 0 3 JEAF CCOC(=O)CNC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1 8604119 UEPSQUXAWUDDPL-UHFFFAOYSA-N 471.949 2.480 0 1 JEAF CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)COC)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 33915863 CVKHCZRTWQQZHF-IATNUCJSSA-N 467.632 2.402 0 1 JEAF biogenic C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/[C@H](O)[C@H](O)CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 45484705 JIGPCDTWTJZFFF-NYHFOVKDSA-N 455.573 2.025 0 1 JEAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)[C@@H]12 59063305 UQSHHWKIQCOPBU-CMKQCQJWSA-N 482.581 2.044 0 1 JEAF CC1(C)C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CO[C@@H](CF)[C@H]2S1(=O)=O 217101099 WBKZBNDBMVILOR-CSODHUTKSA-N 482.484 2.109 0 1 JEAF CC[C@@H]1CC2(CCN(C[C@@H](O)c3ccc4c(c3C)COC4=O)CC2)C(=O)N1C1=CC(=O)OC1 220386998 OGTISSLCALEKCM-IIBYNOLFSA-N 454.523 2.233 0 1 JEAF CCNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 221364682 GZMCDKYNELBFSQ-AWEZNQCLSA-N 472.571 2.125 0 1 JEAF O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1 230837487 JYMWKNLROMAJBX-UHFFFAOYSA-N 494.596 2.080 0 1 JEAF Cc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 1857535914 XSUMFWATWKFKKX-GOSISDBHSA-N 463.586 2.358 0 1 JEAF O=S(=O)(NC[C@@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)c1ccc(F)cc1 2356531783 MLKYRJFBSOTQFM-VQFNDLOPSA-N 464.437 2.099 0 1 JEAF COC(=O)[C@H](NC(=O)[C@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CSC)C(C)C 2356691470 KXAGRYRBTVJZSD-QXAKKESOSA-N 496.655 2.176 0 1 JEAF Cc1nc2ccc(N[C@H](C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 13822827 QQBCHAHZEXPAHK-BLVKFPJESA-N 452.467 2.452 0 1 JEAF N=C(N)Nc1cccc(C(=O)Nc2ccc(C[C@@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)c1 29247122 DTCHSFYIOSVBQO-HXUWFJFHSA-N 481.534 2.218 0 1 JEAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4snnc4C)[C@H]2C(=O)N3)cc1 33935505 KSDXYYKGWXAKQV-MOPGFXCFSA-N 463.519 2.487 0 1 JEAF biogenic COc1ccccc1N1CCN(CCCON2C(=O)[C@@H]3[C@H]4C=C[C@](OC)(CC4)[C@@H]3C2=O)CC1 38909217 UIPXVRQAUIPYIL-DHDULZGNSA-N 455.555 2.105 0 1 JEAF CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCN)cs1 82072519 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CCC[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O 299844770 ZGJNKQZPUFODJQ-IRXDYDNUSA-N 457.464 2.430 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 299879729 LDOBOJSJGOWBDP-ZWULTAFUSA-N 464.559 2.009 0 1 JEAF COc1ccc([C@H]2NCCO[C@H]2Oc2cc(F)c(S(=O)(=O)N=c3nc[nH]s3)cc2F)cc1 1857640045 KQGHIFONBGUSMR-MSOLQXFVSA-N 484.506 2.114 0 1 JEAF O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@@H]2c2ccc(Cl)nc2)cc1F 1857754557 XUXADYQVXIOPJZ-CVEARBPZSA-N 489.913 2.153 0 1 JEAF S=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C2=CC=C[CH]N2)CC1)Nc1ccccc1 2356867186 YLFISDCXFZSADK-XPNTWCBSSA-N 451.664 2.464 0 1 JEAF O=c1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]1 28526427 IHWNCZRHSNSIGL-QWFCFKBJSA-N 460.379 2.468 0 1 JEAF COC(=O)[C@@H](N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1)C(C)C 29465850 MWYOTFYZEYNJJL-CUQICHCMSA-N 493.453 2.290 0 1 JEAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 82197613 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473.574 2.071 0 3 JEAF CCc1nc(N)nc2[nH]c(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c12 1553988 IKBNTIZRQVNJHZ-KRWDZBQOSA-N 453.499 2.244 0 1 JEAF NCCC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)[nH]c(=O)c3c2C(F)(F)F)cc1)C(=O)O 13728861 QMDKLKMYZJMJMO-HNNXBMFYSA-N 492.458 2.058 0 1 JEAF CCO/C(O)=C1\C(COCCNC(=O)NCCN)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 27656499 YUXUKCPWKUVEBQ-ABDBUPHLSA-N 494.976 2.406 0 1 JEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC[C@H](C)O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 28772001 PRAUGPOASIDSIX-TXRVJJSJSA-N 457.479 2.084 0 1 JEAF C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(CCO)CC1 40641347 RQPOWAWQZPTSDT-FJWAISFTSA-N 456.627 2.349 0 1 JEAF COCCNC(=O)[C@H](CNC(=O)c1ccc2c(c1)OCO2)NC(=O)c1ccc(-c2ccccc2)cc1 45210427 VVGKRTJBEWZSQX-QFIPXVFZSA-N 489.528 2.373 0 1 JEAF O=C(OCc1ccccc1)[C@@H]1CC(=O)N1[C@@H](C(=O)NC[C@H]1N=Cc2cncnc21)c1ccccc1 49817610 JNWQKDDZYBIYPR-ZFGGDYGUSA-N 469.501 2.152 0 1 JEAF CC(C)NC(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 95884601 LYKIZZQLQMQPAT-PJIZGREPSA-N 482.556 2.405 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@@H]2CO)cc1 95906806 IWFADUYKPOSHQE-KJXAQDMKSA-N 490.557 2.370 0 1 JEAF Cc1cnc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 586933956 AAVWYUSZGXZTEE-KRWDZBQOSA-N 452.540 2.381 0 1 JEAF O=C(CCCCOc1ccccc1)OC[C@@H]1COCCOCCOCCOCCOCCO1 1772634226 YIEOKHYLUUBVSZ-QHCPKHFHSA-N 470.559 2.261 0 1 JEAF CC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)C2=O)cc1 84518547 DPDAKJGXIXBZMA-QFIPXVFZSA-N 469.563 2.144 0 3 JEAF Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2cn[nH]c2c1 13818788 OOEDYDVJKMTCKN-UHFFFAOYSA-N 493.545 2.085 0 1 JEAF NS(=O)(=O)c1cc(S(N)(=O)=O)c(NCc2cc(=O)oc3cc(Cl)ccc23)cc1Cl 27739782 AJSYJBAIWGZFQK-UHFFFAOYSA-N 478.335 2.007 0 1 JEAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1 82198129 KOJGYRIPFOVACA-JKLQHZFJSA-N 475.586 2.071 0 1 JEAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCN3CCCC3)CC[C@H]21 95892138 DJWUINUNXYVHRW-XKCSPQBFSA-N 484.597 2.018 0 1 JEAF Cn1c(N2CCO[C@@H](c3ccc(CN4CCOCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113089877 YFWPIOVIKUBXJN-HSZRJFAPSA-N 465.529 2.392 0 1 JEAF NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cc(OCCN4CCOCC4)c3)nc12 169271260 LTPGETLXOCVLEF-HXUWFJFHSA-N 454.506 2.020 0 1 JEAF CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 169317803 BVEPBUNOHOWLPF-UDPIOQTASA-N 479.426 2.044 0 1 JEAF O=C(Cc1ccc(Cl)cn1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1 169707855 VSDANFYVBCNALT-UHFFFAOYSA-N 478.896 2.005 0 1 JEAF CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@@H](OC(=O)C5CCCCC5)[C@@]3(C[C@H](O)[C@@]21O)C[C@@]4(C)O 253686309 OHTMTBZXUAHCHO-QVIMIJFFSA-N 480.642 2.300 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1 299879343 KOJGYRIPFOVACA-ZHHKINOHSA-N 475.586 2.071 0 1 JEAF CC(=O)Oc1ccc([C@@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1S(N)(=O)=O 962768408 RJPIAPROXJHHJJ-HNAYVOBHSA-N 456.442 2.169 0 1 JEAF CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1cccc(Br)c1)N1C(=O)c3ccccc3NC(=O)[C@@H]21 12726579 QBBSPBYBDQBJKJ-YYIAUSFCSA-N 454.280 2.198 0 3 JEAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)CN(C)C(=O)c2ccccc2)C1 4229591 LOCKQOBPSWUTMF-GMAHTHKFSA-N 466.582 2.443 0 1 JEAF COC(=O)[C@H]1C[C@H]1NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 6005328 MMNWPZHESHCHSV-ZCNNSNEGSA-N 454.479 2.093 0 1 JEAF CCCC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)(O)O 13733515 FCGWBYAFJPFQLP-SLFFLAALSA-N 471.535 2.167 0 1 JEAF CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@@]2(CC[C@H]3[C@@]1(C)CC[C@@H](OC(C)=O)[C@@]3(C)CO)CO2 28382786 FXWYVDKGRUPVAN-PMBMUIEASA-N 450.528 2.317 0 1 JEAF C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCN(C)C 44681441 FVVYNAFUROGDAP-CXXPOSQYSA-N 450.649 2.224 0 1 JEAF biogenic Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C)CC2(C)C)c(C)cc1Cl 82155790 TVGQBSPGDDYQQI-MJGOQNOKSA-N 483.034 2.154 0 1 JEAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95709340 UXAVTYRKUWRXOV-SAHWJRBASA-N 482.581 2.149 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95731575 NLMWZCLTQNAKQL-WMGGKRPOSA-N 474.583 2.051 0 1 JEAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95833572 RAWZADNKXQBMBA-SXGZJXTBSA-N 465.547 2.066 0 1 JEAF CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21 95892134 OCZWICFWSGSBQG-WEYGHZABSA-N 479.537 2.168 0 1 JEAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 95904815 DFSAPNLXYMUBAT-QXAKKESOSA-N 452.960 2.347 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1 96142576 UAQIYTGUDMUJOK-CLOONOSVSA-N 486.572 2.229 0 1 JEAF O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)O)cc4)cc3cc2Cl)O1 231364834 HSLVBDMYOQHSSR-KBXCAEBGSA-N 473.869 2.470 0 1 JEAF C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O)[C@H](C)O 473168143 KPOHXWINICIAQL-ODDSCKHISA-N 480.598 2.439 0 1 JEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H](O)[C@H](O)COCc2ccccc2)N1 587832884 LATADSOFQHBTRE-MPGLJCSUSA-N 454.336 2.463 0 1 JEAF COC(=O)[C@H]1O[C@@H](Oc2ccccc2-c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356612244 ZNEYGYZTKQHGLH-WRDBPHBTSA-N 486.473 2.425 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 755890 LSYKQTPCPXBEHJ-NZQKXSOJSA-N 478.593 2.146 0 1 JEAF CC(C)C[C@H](NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819354 LDDAWLZYJRJPPR-MZLICYQSSA-N 455.511 2.172 0 1 JEAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccnc1 27332202 LKJAJQNXOPUHBI-LEWJYISDSA-N 485.585 2.194 0 1 JEAF CCC(=O)OC[C@@H](NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1)C(=O)O 28467139 GBSTVPJMHKIEJE-GOSISDBHSA-N 458.467 2.267 0 1 JEAF O=C(NCc1ccccc1)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3cccc(CN4CCCC4)c3)CO[C@@H]21 36364355 XMVJPKAQZGRHPS-QPXUXIHVSA-N 489.580 2.143 0 1 JEAF biogenic CCCCOC(=O)COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 82084396 JDRGWAFAHMDICC-HNNXBMFYSA-N 483.568 2.215 0 1 JEAF CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95781659 GOTBAIXNEHVFNA-VDNWNZSNSA-N 485.647 2.073 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1 95834809 LONVUGJOESELJY-JBYIUTFZSA-N 475.611 2.293 0 1 JEAF COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 95855308 TWZPICGCVYIJBM-JKSBSHDWSA-N 491.610 2.278 0 1 JEAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95888252 ZADQECABAFRODQ-YJLNNSPDSA-N 458.540 2.302 0 1 JEAF COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@H]2C([C@@H]2CC(=O)c5c(O)cc(O)cc5O2)=C[C@H]34)ccc1O 102945097 LNLXUVRWFZAUFM-YABZJIQYSA-N 466.442 2.020 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4c(c3)C(=O)NCCN4)nc2n1 113729704 FETQDGRYQYXTMA-IRXDYDNUSA-N 489.580 2.297 0 1 JEAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1O 169353791 BARFVEBATVBYQH-SPEDKVCISA-N 450.491 2.481 0 1 JEAF CCc1c([C@H](O)CN2CCC3(CC2)CCN(C2=C(C)C(=O)OC2)C3=O)ccc2c1COC2=O 206836324 RFPIVEMMAQJRDY-OAQYLSRUSA-N 454.523 2.098 0 1 JEAF C[C@@H](O)CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 221289178 PXVCFDHPZYVHEG-GOSISDBHSA-N 490.612 2.476 0 1 JEAF CN1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1 299824705 HIKXQLHJXVMQJK-HOCLYGCPSA-N 476.942 2.196 0 1 JEAF O=S(=O)(NCCc1nc2cnnc(O)c2[nH]1)c1cc(Br)ccc1Br 586943362 STHPTWFFLQVSBL-UHFFFAOYSA-N 477.138 2.105 0 1 JEAF CCCCCOC(=O)[C@H](CCSC)N[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1 1857655431 SSKFENGTPRDXEM-PYLBJUJXSA-N 486.535 2.419 0 1 JEAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@H]1CCCO1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 787641 TUQSCSBABRRKFM-FYYLOGMGSA-N 471.598 2.257 0 1 JEAF O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1 40575805 PTWGVYYSUNMNEA-SANMLTNESA-N 499.652 2.300 0 1 JEAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@H]2OC(=S)n1ccnc1 43511528 XMJPKUZRMPFSIZ-UQMRHDRESA-N 470.547 2.157 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2OC)/C=C\NC(=O)[C@H](Cc2ccccc2)NC1=O 56871315 HBLUGHSSFJXCOA-DEYBTNLMSA-N 492.620 2.185 0 1 JEAF in-vitro COCCCNC(=O)c1cccc(CN2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1 58592276 QSAOZDKFQFDNNG-UHFFFAOYSA-N 493.652 2.404 0 1 JEAF COC(=O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66252614 AYBPPTQVTACQNX-SLHNCBLASA-N 465.911 2.343 0 1 JEAF O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)C1CCNCC1 84726787 QSCKRBMLUAELRX-UHFFFAOYSA-N 459.558 2.025 0 1 JEAF COc1cc(C[C@H](CCO)[C@@H](C[C@@H](O)CCc2cc(OC)c(O)c(OC)c2)OCO)ccc1O 85595723 OESBHDYYSAWQHQ-IRFCIJBXSA-N 480.554 2.384 0 1 JEAF biogenic,in-vitro 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O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82208598 CKTKNLAVAQGAJK-AOHZBQACSA-N 466.582 2.376 0 1 JEAF COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)CCN4CCCCC4)[C@H](CO)O3)nn2)cc1 95677717 CTEVGNUGMCZMIF-AKFKNWHVSA-N 471.602 2.245 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O 95726423 SOYLTLXLXPLIOT-XGHQBKJUSA-N 486.656 2.304 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95891742 SYGWJDNQUITLCA-JZWVFAODSA-N 499.539 2.498 0 1 JEAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2CO)c1 95905455 WWSCTDIXSASFCN-TYPHKJRUSA-N 482.986 2.242 0 1 JEAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5coc(C)n5)C4)c3C2)cc1C 113568291 XLRHPJNXJBPHNF-KRWDZBQOSA-N 450.499 2.341 0 1 JEAF C[C@H](CO)C/C=C/[C@](C)(O)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 138532691 RYQLNXAGIAQBSV-AGNAEJEZSA-N 466.659 2.244 0 1 JEAF Cc1ccc(-n2nc(C3CN(S(=O)(=O)C4CC4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145874369 DDEVBDDPCNILDX-UHFFFAOYSA-N 477.550 2.367 0 1 JEAF O=C(NC[C@@H]1COCCO1)C1CCN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167420727 GUGAFDNULODUJQ-HSZRJFAPSA-N 465.554 2.377 0 1 JEAF CN[C@@H](CN1CCC2(CC1)CCN(C1=C(C)C(=O)OC1)C2=O)c1ccc2c(c1C)COC2=O 206812804 RZCRSNUMKFECQU-FQEVSTJZSA-N 453.539 2.071 0 1 JEAF C[C@@H]1CC[C@@]2(C[C@H]3[C@H](C[C@H]4[C@@H]5CCC6=C[C@@H](O)[C@@H](O)[C@@H](O)[C@]6(C(=O)O)[C@H]5CC[C@@]43C)O2)OC1 255258105 PCCYKZMWMSQXBK-WBBNHULHSA-N 462.583 2.474 0 1 JEAF N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)c4ccccc4)CC3)no2)cc1F 299820112 CEDDRPZFZJOAPB-HNNXBMFYSA-N 475.908 2.190 0 1 JEAF COc1cc([C@H]2CC(c3ccccc3)=NN2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 299864386 MJKDRUIDSYXTJB-QGZVFWFLSA-N 460.494 2.210 0 1 JEAF O=C(O)CCC(=O)NC[C@@]1(c2ccc(F)cc2F)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963240912 ZVWDTUCTCSQOLL-YKSBVNFPSA-N 469.444 2.337 0 1 JEAF C[C@H](N)C(=O)N1CCC(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1 1772598051 OMYRHUCIBLXTRT-AWEZNQCLSA-N 486.527 2.038 0 1 JEAF COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1F 1772629143 MZHAAXPSUZZVJO-UHFFFAOYSA-N 452.494 2.233 0 1 JEAF NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1 1772656690 QEMGOAJHYZOYKP-FCHUYYIVSA-N 459.481 2.261 0 1 JEAF Cc1c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCCC2)cnn1-c1nc(O)c2c(n1)CCC2 1857597820 BDLRDSTUCOMOLP-SFHVURJKSA-N 450.543 2.030 0 1 JEAF CCCC(=O)OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(OC)cc3)cc(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O 1857635442 VQOHNPBLFSVEIM-GLCQQNNQSA-N 488.533 2.404 0 1 JEAF CO[C@@H]1C=C[C@]23c4cc5c(cc4C(=O)N(CCc4ccc(O)cc4)[C@H]2C(=O)N(C)[C@H]3C1)OCO5 900992 SWPVBBHHDCMHLN-RMVJEJMNSA-N 462.502 2.241 0 1 JEAF biogenic COCCN[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 13473802 YDGWVSMVPVRMPM-QWIYEXKTSA-N 457.479 2.350 0 1 JEAF O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(F)c1 13489019 XSUKLBOVICZUFB-UHFFFAOYSA-N 467.835 2.190 0 1 JEAF N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 17253784 BYVCWZZBFXRPON-ZSXJVMONSA-N 491.496 2.339 0 1 JEAF COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 28347484 VGXCCIPNOCCGGN-SFHVURJKSA-N 470.522 2.330 0 1 JEAF COC(=O)C(CCCS(=O)(=O)c1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC 36179185 MJPYODFLQSSQET-UHFFFAOYSA-N 499.563 2.030 0 1 JEAF N=C1NC(=O)/C(=C/c2ccc(NCc3cccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c3)cc2)S1 72107401 NSSGJENCQPPMPW-LVSMMTLPSA-N 482.518 2.485 0 1 JEAF CCC[C@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O 73161435 YCFXVRPRVAOADN-DNQXCXABSA-N 494.636 2.072 0 1 JEAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCOCCN(C)C)cs2)c1 82083831 GJYUPWULFSRKGD-AWEZNQCLSA-N 451.545 2.067 0 1 JEAF Cc1ccc2oc(=O)n(CCCn3cc(COCCC[C@@H]4SC[C@H]5NC(=O)N[C@H]54)nn3)c2c1 87613115 KYTKGLWBLOSDRN-LSTHTHJFSA-N 472.571 2.047 0 1 JEAF CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1 95559247 OIUFXLNJYMIRPH-HWKANZROSA-N 457.499 2.274 0 1 JEAF CCOCCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 95593417 ZDVGDFZUSDPVMQ-UHFFFAOYSA-N 451.449 2.224 0 1 JEAF Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95710928 ADJWDKSGFWCYHL-SVMVAKDDSA-N 496.651 2.322 0 1 JEAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)CC5CC5)C[C@@H]34)cc2)cc1 95795079 UXHPJSJBAOCQQE-ZEVJAHDQSA-N 461.562 2.353 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NS(C)(=O)=O)cccc2C1=O 95838506 NDLVDZGCUCQDCV-KGVIQGDOSA-N 475.611 2.410 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 95889123 WLLMLOSTZXXUJY-CBQOVEMMSA-N 474.602 2.264 0 1 JEAF COc1ccccc1[C@@H]1[C@H](C(=O)c2sc(C)nc2C)C(=O)C(=O)N1CCCN1CCOCC1 100283130 PUYBXGCSCURIFO-WOJBJXKFSA-N 471.579 2.442 0 1 JEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)O 587843732 KDKQZTQVSLGZER-ABCOOTEDSA-N 469.332 2.453 0 1 JEAF Cc1c(C(=O)N2C[C@@H]3CCC[C@H](C2)N3CCC(F)(F)F)cnn1-c1nc(=O)c2cccn2[nH]1 1857599965 MKZSUTRIASDVFD-GASCZTMLSA-N 463.464 2.148 0 1 JEAF C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@]2(CCc3c(C(N)=O)cccc32)C1=O 1857637676 WOMWECZHMHKRLO-AKJBCIBTSA-N 460.534 2.306 0 1 JEAF O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@@H]2c2ccc(F)cc2)cc1F 1857753569 PDVJZLKIJAIUCL-IAGOWNOFSA-N 472.470 2.244 0 1 JEAF CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](C[C@H](O)C(Cl)=CCC=C1C)O[C@H]2[C@H](O)C=C(C)CC(=O)O 2356425051 DMHSKAXPWDBKAA-FHMQTZMYSA-N 486.945 2.383 0 1 JEAF CN1C[C@H](NC(=O)C2CCOCC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356552234 JUEFIDRUSUEBKL-FXAWDEMLSA-N 451.514 2.141 0 1 JEAF C[C@H]1C[C@@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32CO)OC(=O)[C@@H]1C 2356672972 DNJBXUBLTLZUIJ-MSKNWIBMSA-N 486.605 2.371 0 1 JEAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 760579 GKSWXEUJTWHSMJ-TZIWHRDSSA-N 474.602 2.171 0 1 JEAF O=C(N[C@@H](Cc1ccccc1)C[P@](=O)(O)CC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1 21288898 PLVGAAWTABLUDL-PMACEKPBSA-N 458.451 2.374 0 1 JEAF CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2cccc(N(C)C)c2)cc1 25225434 HZQXTEARARKYFF-LDVJMBRRSA-N 465.558 2.095 0 1 JEAF biogenic CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](Cc3cccc(CN)c3)[C@H]2C(=O)O)CC1)C(C)C 26290731 CEZMWSPVPNXFIB-UXHICEINSA-N 488.585 2.154 0 1 JEAF N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccn1 29343006 GDXHFJFHAWNAEW-JOCHJYFZSA-N 458.566 2.278 0 1 JEAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCCNC4=O)C3)cs2)c1 82081227 UJWFZCWPYIMOLC-HNAYVOBHSA-N 486.594 2.464 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)CN(C)C 95714406 AWGQNBHRTDJZPM-DNVFCKCGSA-N 493.670 2.433 0 1 JEAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]2N1Cc1nccs1 95879337 CUSSVCSQUMKXPX-PJIZGREPSA-N 480.590 2.280 0 1 JEAF O=C([C@@H]1N[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@H]1CO)N1CCc2ccccc2C1 95884498 FZFLVCQZKXFTSN-KZKYLIHBSA-N 459.521 2.491 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1 95905846 HZEWEHMDAQFUFP-FHZYATBESA-N 490.557 2.370 0 1 JEAF COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 96913694 RBQJNNSLKGYFSD-UHFFFAOYSA-N 468.533 2.433 0 1 JEAF O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ncccc23)=C1c1c[nH]c2ccccc12 103233909 KQMFPLICYTUAOQ-UHFFFAOYSA-N 456.506 2.202 0 1 JEAF CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 138553681 PWLXQPZULYSLCI-UEOSXYPKSA-N 466.659 2.243 0 1 JEAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(-n2ccnc2)cc1 205026326 YEOHRZQCEKTFLK-VQIMKDEXSA-N 470.497 2.238 0 1 JEAF COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(S(=O)(=O)c4cccs4)CC3)O2)CC1 299819775 BHUCMEWUSAGOPR-LJQANCHMSA-N 493.651 2.475 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@H](C)O)cc1 586939258 SJUUYMFIJUPUQJ-XVKPBYJWSA-N 465.841 2.386 0 1 JEAF Cc1ccnc2c1CCN[C@@H]2c1ccc2c(c1)OCCOCCOCCOCCOCCO2 963075096 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O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2C[C@@H]3O)nn1 45347358 RXCQKLVIKIJAJK-GMAHTHKFSA-N 460.534 2.275 0 1 JEAF CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196926 QHOFZAAVJQVMNO-FUDKSRODSA-N 454.571 2.232 0 1 JEAF CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O 85883677 VAPUILOXKWGXSJ-LAWGPGIUSA-N 470.614 2.300 0 1 JEAF endogenous,in-man COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888809 PGLLJCKXISNIGD-IEIRFRATSA-N 481.549 2.359 0 1 JEAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO 95904641 OIICTUIHCYAAOE-UHOSZYNNSA-N 469.510 2.363 0 1 JEAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1 95907405 SXMOEQQFULSFAY-LEEZEASISA-N 471.602 2.245 0 1 JEAF Cn1cc(-c2cc(S(=O)(=O)N3CCC(O)CC3)ccc2OCC2CC2)c2cc[nH]c2c1=O 146400491 SLIQOPPYJKGTPA-UHFFFAOYSA-N 457.552 2.468 0 1 JEAF CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169334711 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488.920 2.193 0 1 JEAF C1CCN([C@H]2O[C@@H]3[C@@H](N4CCCCC4)OC[C@H]3O[C@H]2O[C@@H]2CCO[C@@H]2N2CCCCC2)CC1 31658480 GEIVMATTYGLBGB-WMTMLEDQSA-N 465.635 2.368 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C 95686870 GUMWWISKQNLWNR-IEGUWTFLSA-N 490.626 2.459 0 1 JEAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCC(=O)n2ccnc2)c(OC)c1 103204355 QBVPJYHYESUZIO-UHFFFAOYSA-N 455.467 2.192 0 1 JEAF O=C(NC[C@@H]1CCN(C(=O)[C@H]2CCOC2)C1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 167127960 WQFJKOHQSONASL-PXNSSMCTSA-N 463.538 2.244 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CCNC[C@]2(CCO2)C1 169699524 HQPPTVXRHFOPNW-OAQYLSRUSA-N 457.535 2.086 0 1 JEAF COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)[C@@H](O)CO)c3)n2)cc1 205441924 MYTPZLULZRMKCM-IBGZPJMESA-N 457.462 2.420 0 1 JEAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3[C@H]4C(=O)C[C@@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 261101566 GKDLGHONOSJPAV-TWSVDDHJSA-N 453.583 2.444 0 1 JEAF CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 299885311 VGNHTNSYMXMLJJ-WTOYTKOKSA-N 458.603 2.277 0 1 JEAF CNC(=O)[C@@H]1C[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587234401 FJUQZSAQSKMXJO-ZIAGYGMSSA-N 457.473 2.335 0 1 JEAF COCCOCCOCCOCCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 1772621241 SLPMFNGDBYGRIZ-GDAHHXFASA-N 489.609 2.222 0 1 JEAF COc1ccc2c(c1C(=O)OCOC(=O)C(C)(C)C)OB(O)[C@@H](Sc1nncs1)C2 1911584870 RYSZCOXFZNTYDZ-LBPRGKRZSA-N 452.319 2.366 0 1 JEAF OC[C@H]1O[C@@H](O[C@H]2CCCCc3ccc(cc3)Oc3cc(ccc3O)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356730227 PKSQEEVWJOYKFZ-ONPUBHRQSA-N 460.523 2.029 0 1 JEAF C[C@@H](C=CC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356871256 XZDJHXFLHVJPMG-ANVHWGJHSA-N 463.615 2.341 0 1 JEAF O=c1nc([C@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nc2n(Cc3ccccc3)[nH]nc1-2 103984124 NKZSEMJGSKKZIS-INIZCTEOSA-N 468.514 2.222 0 3 JEAF Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)O)ccc4O3)O2)c(=O)[nH]c1=O 13561178 VEDIEJLAXGGJHK-UKIXMCEVSA-N 464.367 2.050 0 1 JEAF NCCCOCCCCOCCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)Cc1ccccc1 13835267 YKEITBBQFHKZKC-VWLOTQADSA-N 485.625 2.331 0 1 JEAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)C2)C1 15895219 ZUGGAWSIZWAEOC-CSEOROSGSA-N 456.697 2.405 0 1 JEAF Cc1cc(C)c2[nH]c(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc2n1 26937476 NHOGMSUOJBIVKK-KRWDZBQOSA-N 450.499 2.074 0 1 JEAF Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc(C(F)(F)F)cc1 27552678 WZMRVRYIYDFSRH-UHFFFAOYSA-N 483.472 2.018 0 1 JEAF C=C1C[C@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)C[C@@H](O)[C@@]32C)[C@]2(C(=O)OC)C(=O)O[C@H](C)C(=O)[C@@]12C 43077923 DXIRTOQNEFGTAD-MAUMAPJKSA-N 488.533 2.010 0 1 JEAF biogenic CC(C)[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12 43206261 OWFHUAMJYRCLKW-BIGMCNFVSA-N 496.652 2.178 0 1 JEAF CC[C@H](COC)Nc1nc(N2CC[C@H](NC(=O)c3cnccn3)C2)nc2cc(OC)c(OC)cc12 82119893 VUYHVDHDNWCJEY-CVEARBPZSA-N 481.557 2.283 0 1 JEAF Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95675188 RYZOUXVVIYMMJY-FKBYEOEOSA-N 482.562 2.079 0 1 JEAF COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CCN4CCCCC4)[C@@H](CO)O3)nn2)cc1 95677720 CTEVGNUGMCZMIF-WMTXJRDZSA-N 471.602 2.245 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C 95686769 IBQJHZUKHGABSY-STSQHVNTSA-N 490.626 2.459 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(C)(=O)=O 95854951 DBDHEQMRMVFWJH-YVHKJVDXSA-N 495.642 2.317 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(S(=O)(=O)c2cccs2)C1 95865068 JAEMVHRXGZXRKU-KRWDZBQOSA-N 461.565 2.076 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@@H]1O2 95900618 CMSFJVGZZAIMOJ-DPQLKAKJSA-N 454.523 2.015 0 1 JEAF N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@H](N)CC2CCCCC2)cc1 103258350 NXHJFYOXCGFBSY-PKTZIBPZSA-N 470.662 2.149 0 1 JEAF CC1(C)C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CO[C@H](CF)[C@H]2S1(=O)=O 217101080 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Cc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C 14977721 ZUXHCWNSICPUJO-MRXNPFEDSA-N 495.605 2.331 0 1 JEAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H]2CC/C(=C/CO)CO 34332558 IFSVQOPBRCXMSV-CMXVREATSA-N 456.620 2.135 0 1 JEAF CN(C)C(=O)C(=O)N(C)c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40848840 CRCIOZGONWLDOR-UHFFFAOYSA-N 450.430 2.166 0 1 JEAF CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(F)c1 40933453 AUHGCZBDMMKSIJ-YSIASYRMSA-N 497.589 2.129 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C 95679352 FGUJJBPBURPAEC-VWKPWSFCSA-N 481.615 2.191 0 1 JEAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Nc5ccccc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95900092 XHCVFSNWTHZPMF-VUHNXCBZSA-N 480.565 2.489 0 1 JEAF C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 253666670 PSPSPXCEGQBCDY-FQELHTAISA-N 456.483 2.115 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CCCC(=O)C2(C)C 961950712 MDMYGFGRFZBLMY-UXWDXCIHSA-N 491.588 2.353 0 1 JEAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)CCN)C4)nc3n2)cc1Br 1857577815 VNYCFLFBPHHCOD-ZDUSSCGKSA-N 489.374 2.220 0 1 JEAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](OC(=O)CC(C)C)(O3)[C@@](C)(O)C[C@H]2OC(C)=O)OC1=O 2356390460 COGUWKMLQVJUCV-LZQXYRQZSA-N 480.510 2.228 0 1 JEAF CC(=O)OCC1=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@]2(C)CC[C@]3(C)CCC(C(C)C)=C3[C@H]2C[C@@H]1O 2356549637 CKGZNZCRUPISHK-PFSPSFAKSA-N 494.625 2.234 0 1 JEAF CNC(=N)N[C@@H](CCCC(=O)CC(=O)CCc1ccc(O)c2c1CCCO2)CCN1C=CNC1 2356842194 MLRBNUKUWDSSKD-IBGZPJMESA-N 471.602 2.185 0 1 JEAF COc1cccc([C@@H](C(=O)NCc2ccccc2)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1OC 199245842 VANRJGOPBCGFKQ-GOTSBHOMSA-N 467.566 2.385 0 3 JEAF CCOC(=O)c1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)n1 201440707 MSTKKHXSQKGLTC-ZDUSSCGKSA-N 483.568 2.376 0 3 JEAF 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CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCN(C(=O)COCc4ccccc4)C3)c(F)c2)C(=O)O1 29489404 XOFFKMMELCZACJ-SFTDATJTSA-N 485.512 2.484 0 1 JEAF CS(=O)(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1 66077353 QXTFVDWIAWZYFH-OAHLLOKOSA-N 493.511 2.068 0 1 JEAF O=C(Cn1c(-c2ccoc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1 66077969 MTGXXINZSSDSCG-UHFFFAOYSA-N 466.538 2.284 0 1 JEAF COc1ccc2[nH]c(C(=O)NCC[C@@H](O)CN3CCN(c4ccccc4OC)CC3)cc2c1 66148006 SLERETJRSLMXIG-LJQANCHMSA-N 452.555 2.488 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC 82166462 VRNHBPPUZXYMAL-YUXAGFNASA-N 458.603 2.421 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95692913 REUNTGUOEHKOBZ-HMFYCAOWSA-N 476.618 2.319 0 1 JEAF CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95834434 GOTBAIXNEHVFNA-FBAVSBLXSA-N 485.647 2.073 0 1 JEAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95848696 RBXDDGURSNBVCE-DRSNIGMVSA-N 461.584 2.235 0 1 JEAF CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCCCC3)CC[C@@H]21 95892754 VOOHCFNIWPJMMM-CUWPLCDZSA-N 479.599 2.278 0 1 JEAF CC(C)[C@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 116099726 RUFARGDVDZBELE-NRFANRHFSA-N 465.572 2.006 0 1 JEAF CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1 147952834 ALSZHHMKDXFNLU-VQSMGOMNSA-N 450.528 2.317 0 1 JEAF O=C(N[C@@H]1CCN(C[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccco1 169315642 QMMHLFBJFDIZMZ-FGZHOGPDSA-N 483.590 2.336 0 1 JEAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@H]([C@H](C)O)O[C@](C)([C@H]2O)[C@@H]3OC(C)=O)c1C 238733291 UKPVUEBWITXZRF-VZDQODFMSA-N 476.522 2.071 0 1 JEAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962930106 KHWXWLQZAVCRTN-DEOSSOPVSA-N 452.486 2.225 0 1 JEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](C(=O)c2ccc(O)cc2)N1 963668782 RTZKLITYTKBPGJ-VABKMULXSA-N 460.486 2.348 0 1 JEAF Cn1ccc2cc(S(=O)(=O)NCC3(C(=O)NC4[C@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)CC3)ccc21 1772625883 DPCDCXILRSZBJO-IPUQRSMBSA-N 484.622 2.033 0 1 JEAF Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CCN(CCO)CC5)cc4)ncc3n12 1857566424 QQGDFAPFUKHJQU-UHFFFAOYSA-N 489.584 2.116 0 1 JEAF Cc1c(C(=O)N2[C@H]3CC[C@H]2CN(C(=O)OC(C)(C)C)C3)cnn1-c1nc(O)c2c(n1)CCC2 1857589337 XWXOKZVJYOHGHC-GJZGRUSLSA-N 454.531 2.389 0 1 JEAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(CCOC)CCOC)[C@H](O)[C@@H]2[C@H]1C 2356313332 ZFRSBYFJWSEHAC-KDWXAGHCSA-N 455.640 2.255 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)(C(C)=O)[C@@]12C 2356787658 VKIVNVHEEXIDMH-IVDFQBHKSA-N 462.583 2.348 0 1 JEAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)c1cccc2cccnc12 2356814736 CKTUCMPLWXXWJU-DVJXIFHOSA-N 493.545 2.091 0 1 JEAF COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2Cl)c1 61897749 LUTGDPVBUBOHFZ-OAQYLSRUSA-N 466.943 2.396 0 3 JEAF COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SC)N21 61944568 KDRLARGPAOCALN-XZWCOCNFSA-N 463.559 2.359 0 3 JEAF CCN(CC)C(=S)SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2SC1 27759636 KAOYLJBZUHISAX-WMLDXEAASA-N 485.678 2.389 0 1 JEAF CCOC(=O)c1ccc(CN2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)o1 28526542 SHKIQMFMFUKNPZ-IBGZPJMESA-N 488.516 2.379 0 1 JEAF CC(C)(Cc1ccc(NC(=O)CCCN)cc1)NC[C@H](O)c1ccc(O)c2c1OCC(=O)N2 45288901 SZSJRKLPTIBKNS-IBGZPJMESA-N 456.543 2.045 0 1 JEAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CNC(=O)OCc2ccccc2)C1 82198057 SSAUYUTZQSXJRR-FDFHNCONSA-N 477.602 2.222 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2CO)c1 95868233 MRSFTJQSJHGDQX-GIVPXCGWSA-N 480.970 2.018 0 1 JEAF CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95888952 IBXZAUSKNMVPAH-ZAAXVRCTSA-N 478.498 2.482 0 1 JEAF CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1 96909401 ZRVAEWDTJYZZHA-VXKWHMMOSA-N 452.599 2.424 0 1 JEAF CC(C)[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 116099724 RUFARGDVDZBELE-OAQYLSRUSA-N 465.572 2.006 0 1 JEAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O 169293205 AOIKFORBJLUJGZ-RYLBWSJRSA-N 465.590 2.490 0 1 JEAF CN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)NS(C)(=O)=O)cc4)n3)cc2)CC1 299830890 YPQVVVINXPIKGN-UHFFFAOYSA-N 451.552 2.252 0 1 JEAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(CCO)cc2[nH]1 586938431 VWHOHADQKULEOR-QGZVFWFLSA-N 471.988 2.205 0 1 JEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cc(I)ccc3F)N2C(=O)[C@@H]2CCCN12 963216508 DGPGVDPKLXCWKG-OFQRWUPVSA-N 466.254 2.001 0 1 JEAF Cc1c(C(=O)N2CCc3nc(-c4ccccn4)sc3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857583124 PWDROTSWNCAYNB-UHFFFAOYSA-N 458.507 2.234 0 1 JEAF CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1 2356817231 DIYZBDRBZKVDTB-NRFANRHFSA-N 472.538 2.079 0 1 JEAF CN(C)CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356855713 RSMNMSUUCLZHIS-JTAQYXEDSA-N 455.676 2.363 0 1 JEAF C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2cccc3ccccc23)C1=O 13756012 LDNPGHCBUKFSCI-FNZWTVRRSA-N 487.516 2.223 0 1 JEAF CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C[C@@H](O)COc3cccc4ccccc34)CC2)cc1 26735827 XSEDLRHNMTZLFC-JOCHJYFZSA-N 483.590 2.409 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95701360 FAMJCXHWGYJKOU-HOIFWPIMSA-N 488.610 2.171 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95701363 FAMJCXHWGYJKOU-JKSBSHDWSA-N 488.610 2.171 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95794936 NXDZZIAGJJMBGZ-SONWIMMPSA-N 461.562 2.353 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccccc1F 95848427 HYXYHDZNHQRBPW-FIKGOQFSSA-N 476.553 2.106 0 1 JEAF Nc1nc(NCCc2ccc(O)c([125I])c2)nc2nc(-c3ccco3)nn12 100057398 RVECQPQWOUQTSZ-QZIRHQCUSA-N 461.240 2.326 0 1 JEAF in-vitro C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cncs5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142968568 VSPOWGLFXRJICV-KSRUKNBBSA-N 487.925 2.495 0 1 JEAF CCOC(=O)[C@@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21 169306292 ORWYOZASCLGCCB-YCFYUYSTSA-N 468.506 2.484 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(N5CCOCC5)cc4)nc23)N1 205051336 DWYWQBUZBOHOED-WQRHYEAKSA-N 460.498 2.064 0 1 JEAF Nn1c(Cc2cccs2)nn(Cc2nnc(S)n2-c2ccc(Br)cc2)c1=O 299830052 NSGVRAAMVXCTEE-UHFFFAOYSA-N 464.374 2.091 0 1 JEAF O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccc(F)cc1 6552384 OTPAMXDJXDKOAI-HKBQPEDESA-N 451.564 2.343 0 3 JEAF COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2C(C)C)cc1 777429 NTWZTHFZFSCCQC-ZEQRLZLVSA-N 494.592 2.304 0 1 JEAF COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 2491728 YAUPMPKXTRMJLI-IFMALSPDSA-N 459.587 2.426 0 1 JEAF NCCCC[C@@H](N)C(=O)NCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)O 29124144 IOFMTYKCDCTKID-NHCUHLMSSA-N 471.687 2.158 0 1 JEAF CN(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 82196469 LPJHKXGVOYMILG-UHFFFAOYSA-N 474.521 2.341 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C 95691453 PYPATSURXBWVGX-BSRJHKFKSA-N 497.658 2.291 0 1 JEAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95709344 UXAVTYRKUWRXOV-DGGJZMOXSA-N 482.581 2.149 0 1 JEAF O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1 210467598 CREBUPLDOVFQLH-XBBUHQEBSA-N 465.525 2.166 0 1 JEAF CC[C@]1(C)Oc2ccc(cc2)/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@@H]1CCCN1C 238741920 YTDXJCOYNQNAIP-GOQZSSMUSA-N 470.614 2.445 0 1 JEAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)OCCN4)(CC1)CO2 299852246 PIDLALCLCYNTKX-WNMGUVTHSA-N 493.539 2.198 0 1 JEAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2cnccc12 473228787 MQEYKLPHIKGHLK-YUELXQCFSA-N 483.326 2.420 0 1 JEAF CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3F)nn2)CC1 1857554864 KKHYBDHMQPJJOW-UHFFFAOYSA-N 468.507 2.366 0 1 JEAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12)c1cnccn1 2356315354 QECFIPDRAPUMFL-IFMALSPDSA-N 455.474 2.318 0 1 JEAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCCC[C@@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356865384 WKMDKBCYZLPPGF-FNWDCBPWSA-N 474.646 2.190 0 1 JEAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 760590 MQXZXZBQJKORPL-RBBKRZOGSA-N 459.587 2.378 0 1 JEAF C[C@H]1C(COc2ccc3nc(C[n+]4ccccc4)sc3c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 26499454 RWSDBRAYPQPTIC-OCYQJKLISA-O 466.539 2.207 0 1 JEAF CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 26576763 NOJHFIBABLMWLY-VABKMULXSA-N 483.565 2.036 0 1 JEAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N[C@H]4CCNC4)ccc3OC(F)(F)F)ncc1CC2 64513652 VDGKVVOABLGJEI-ZDUSSCGKSA-N 488.474 2.491 0 1 JEAF C[C@H]1[C@@](NS(=O)(=O)N2CCn3c(nc4cc(F)ccc43)C2)(C(=O)O)[C@@]1(C)c1ccccc1 71329894 COXUXHHGASUMFC-KHIBUBOWSA-N 458.515 2.256 0 1 JEAF COc1cc2nc(NCCCCNC(=O)C(N)=O)nc(NCCCc3ccccc3)c2cc1OC 82118583 ZLDNKZQDBVIHDN-UHFFFAOYSA-N 480.569 2.485 0 1 JEAF CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O 85883673 VAPUILOXKWGXSJ-TVUGQUAVSA-N 470.614 2.300 0 1 JEAF endogenous,in-man CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cn2)CC1 88385437 SRWRKDGAKWGNNZ-UHFFFAOYSA-N 461.544 2.358 0 1 JEAF Cc1nc(Nc2ccc(N3CCOCC3)nn2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1 95552722 RWELDMOWSUFXDT-UHFFFAOYSA-N 470.501 2.332 0 1 JEAF Cc1c(CN2CCN(C(=O)C(C)C)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 95567957 GCUUKUTYMNHSJY-UHFFFAOYSA-N 496.641 2.176 0 1 JEAF CNC(=O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1 95572008 KKJMVQUBLXOSGK-UHFFFAOYSA-N 456.902 2.466 0 1 JEAF COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CCN4CCCCC4)[C@H](CO)O3)nn2)cc1 95677712 CTEVGNUGMCZMIF-ZDXQCDESSA-N 471.602 2.245 0 1 JEAF C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1 95920613 LZANMDGKZJPQIB-HNNXBMFYSA-N 466.571 2.256 0 1 JEAF in-vitro C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1 114686736 UYUKOVWUXCJYGS-WBMJQRKESA-N 487.879 2.182 0 1 JEAF CC(C)Nc1nc(-c2ccc(N3CCC[C@@H]3CO)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115622702 XCEQOPWWYIARST-MRXNPFEDSA-N 471.583 2.180 0 1 JEAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)n1nnnc1CN3S(C)(=O)=O 149598551 SETHAJZDJPUZDW-LLVKDONJSA-N 470.486 2.474 0 1 JEAF C[C@]12CC[C@H]3[C@@H](C=C[C@@]4(O)C=C[C@@H](O)C(=O)[C@]34C)[C@@H]1CC[C@@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O 255217715 HLGBVMDJNZGRMZ-UJUYHZRUSA-N 486.605 2.060 0 1 JEAF C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O)[C@@H](C)O 473168146 KPOHXWINICIAQL-RLUBRLRKSA-N 480.598 2.439 0 1 JEAF CCOC(=O)Cc1ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2c1 587180011 BVYFBJXDKWPPMB-UHFFFAOYSA-N 454.224 2.372 0 1 JEAF CC(C)CCOc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587218915 MGUPJIUCAYTKCI-CHWSQXEVSA-N 499.362 2.054 0 1 JEAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccc(Cl)cc3)CC2)C1=O 653715007 VNBNTYXBGMTGOU-REWPJTCUSA-N 460.937 2.429 0 1 JEAF O=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1C[C@H]2C[C@@H](CN(Cc3ccccc3)C2)C1 653803308 RHENZKAQJAIFBS-FUDKSRODSA-N 467.591 2.347 0 1 JEAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1c2ccccc2CS1(=O)=O 1772598031 MUJNRQSOVQJBPK-VQTJNVASSA-N 461.971 2.076 0 1 JEAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C(=O)N1Cc1cccc(Cl)c1 2356518275 LJVKANLTOVZHLX-FYYLOGMGSA-N 476.964 2.447 0 1 JEAF COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1CC(=O)NC[C@@H]1CCCO1)n2C 8592018 VYRDDLOFKJDMGA-IBGZPJMESA-N 476.533 2.256 0 1 JEAF CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 13718753 FEBLZLNTKCEFIT-SOFLAVMJSA-N 452.494 2.367 0 1 JEAF O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1ccncc1 29413318 WKMYFMYQGXBZCX-UHFFFAOYSA-N 493.010 2.142 0 1 JEAF CCc1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@H]12 34718178 LDOGEZTUWBORPG-UPSZCFJUSA-N 458.602 2.276 0 1 JEAF CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2cc(OC)ccc2nc1-3 84710988 HOCXVLPCEYHGKN-URXFXBBRSA-N 450.447 2.020 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S1(=O)=O 95709215 IMUGBLOBDDUTMS-IEGUWTFLSA-N 489.638 2.386 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccccn1)O2 95730323 QZTHWNUUUJWOTB-YWOJKNMPSA-N 452.555 2.431 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)CC1CC1 95754642 OZMCOUMVBNIWNY-WZOHSFFVSA-N 488.673 2.458 0 1 JEAF COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1 95899260 LXXNPIFUGFIEOS-GUBFDYSESA-N 461.559 2.288 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 95901590 NURZYHIHZDJTSB-MWLAQPAQSA-N 488.544 2.359 0 1 JEAF O=C(NC1CCCCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 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O=C(O)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cc(Br)c(Br)[nH]2)CC1 1857744057 WTPYNPGLNUVEAV-KYZUINATSA-N 465.142 2.419 0 1 JEAF O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@H]2c2ccc(F)cc2)cc1F 1857753568 PDVJZLKIJAIUCL-DLBZAZTESA-N 472.470 2.244 0 1 JEAF CNc1cc(F)cc2c3c(N4CC[C@H](CN)C4)[nH]c(CNC(=O)c4cnc(C)o4)nc-3nc12 1857767803 XHOAIHFBHWAAJR-GFCCVEGCSA-N 452.494 2.255 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3ccc(F)cc3)[C@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356289733 YMOLMUSFVCSJAD-WJJPVSRMSA-N 461.465 2.079 0 1 JEAF CON(C[C@H](C)CCCCCCCCCCc1cccnc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356531162 QTNAFZASVRWZNR-AJXPKPSKSA-N 468.635 2.434 0 1 JEAF CC[C@H](C)[C@H](NC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O)C(=O)O 2356744731 DABMKTQTCGRKMS-TYOOCMKMSA-N 470.526 2.216 0 1 JEAF NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CN)CCCCC2)CC1 28462270 BSIBTRDYFYLVNT-HXUWFJFHSA-N 484.472 2.175 0 1 JEAF CN1C(=O)[C@@H](N)CCCC/C=C/C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 71295812 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458.603 2.277 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C 95686873 GUMWWISKQNLWNR-YZZKKUAISA-N 490.626 2.459 0 1 JEAF COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C 95687691 KQEUCTQAEXLXLE-JLHGSKIFSA-N 475.586 2.404 0 1 JEAF CCC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1Cc2ccccc2C1 95881764 SUYOEXJQLWDMBI-SVPNHEPISA-N 498.583 2.094 0 1 JEAF COCCOc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1 112930557 ALNSNMBSENGUSM-UHFFFAOYSA-N 483.546 2.324 0 1 JEAF CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 195112731 BVEPBUNOHOWLPF-NCJUUPKBSA-N 479.426 2.044 0 1 JEAF COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(CO)c(S(=O)(=O)NC3CC3)c2)n1 206762298 MNVBRBXCQZDFJZ-UHFFFAOYSA-N 473.530 2.274 0 1 JEAF O=C(C[C@@H]1CC=CCC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO 254047176 WFWFNPMEAYYDAZ-ONTIZHBOSA-N 460.546 2.374 0 1 JEAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12 299826964 IVCJHUDFISLQGI-HNNXBMFYSA-N 487.507 2.047 0 1 JEAF CNS(=O)(=O)c1cc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)n(C)c1 586947531 QWIPMQRAFRDQJY-UHFFFAOYSA-N 475.552 2.286 0 1 JEAF C[C@@H](c1ccc(C(=O)O)cc1)n1cc(CCSC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)nn1 653842891 ZSBHGJSXSITEQJ-KIHUKQFUSA-N 486.550 2.015 0 1 JEAF COC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)[C@](C)(C(=O)OC)C1 962634985 NJPVZPISNSSFCZ-ZOCIIQOWSA-N 460.405 2.031 0 1 JEAF O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1F 1857591251 JRUPWWCGTBJDNY-HJUABUFYSA-N 465.525 2.289 0 1 JEAF CNC(=O)c1cc(C(=O)NCCC[C@H]2OC[C@H](N)CO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1 1911580153 LIGIXEDRXVGJNJ-CIQXWFTPSA-N 471.529 2.119 0 1 JEAF COC(=O)C[C@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356873070 YEVMVBMMMYNPOX-YJMBLLCNSA-N 455.599 2.485 0 1 JEAF OC[C@H]1O[C@H](n2cnc3c(NCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49018067 JTYXAUTVTBTIHT-DNRBGDKYSA-N 475.549 2.462 0 1 JEAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@@H]3COC4)n2)cc1)Nc1ccnnc1 64528110 FFDWULSGZGFIQJ-BGYRXZFFSA-N 489.540 2.177 0 1 JEAF NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081285 PYOXPEFXSXPDPG-JOCHJYFZSA-N 480.565 2.143 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC 82236940 JDKCFISCVRPKIU-VQTJNVASSA-N 497.061 2.473 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO 95677424 XDPGLRIFEVLTPI-BSIFCXSSSA-N 463.556 2.094 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)CC5CC5)CC(=O)N4[C@H]3CO)cc2)c1 95795784 LXXWWLHOTJSDTI-MVERNJQCSA-N 461.562 2.353 0 1 JEAF COCC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95879349 RLZBBFVLQAOLMW-MHOPESGUSA-N 473.529 2.291 0 1 JEAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)NC1CCCCC1 95899280 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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cc(C)cc(O)c1 961949391 JGTKLIJRHVPZNY-GSDHBNRESA-N 487.556 2.482 0 1 JEAF CN(C)S(=O)(=O)n1nc(C(F)(F)F)cc1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962702502 AHPYCRQRNVAFCC-BXUZGUMPSA-N 470.395 2.292 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cn1)c1ccc2nccn2c1 1772657444 SSFBJLXOWQPPTG-UHFFFAOYSA-N 483.594 2.076 0 1 JEAF COc1c2c(c(C)c3c1[C@H](O)[C@@H]1[C@](C)(C[C@H](O)[C@@]4(O)C(C)(C)OC(=O)CC[C@@]14C)O3)COC2=O 2356346907 CUNPJMRNOPWCFF-SMVRKZORSA-N 476.522 2.092 0 1 JEAF COc1cc(CC[C@H](C[C@H](O)CCc2cc(OC)c(O)c(OCO)c2)OCO)ccc1O 2356353039 GVPGYUPJJUSRRH-QZTJIDSGSA-N 452.500 2.095 0 1 JEAF CCC[C@@H]1NC(=O)[C@H](CCC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O 2356562700 AMUAGNPIOKLCDR-CJRSTVEYSA-N 492.620 2.025 0 1 JEAF COc1ccccc1CNC(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1 203475280 PNEOPAIBJZOSGW-UHFFFAOYSA-N 454.527 2.369 0 3 JEAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(Cl)nc1 13803230 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1 JEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)NCCCN3CCN(C)CC3)C2)co1 82069503 KEAVAKDLLOBIFP-HXUWFJFHSA-N 453.587 2.256 0 1 JEAF COc1cc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc(NC[C@H](C)O)c2cc1OC 82119484 QIPMUTRYAYLYRE-AWEZNQCLSA-N 469.546 2.098 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 82193207 GQXUTICLVZWWBZ-JCTONOIOSA-N 495.576 2.241 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95688164 IRMFYZDMRJSMLH-QZMQVMSPSA-N 475.586 2.404 0 1 JEAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCN3CCCC3)CC[C@@H]21 95892143 DJWUINUNXYVHRW-IEIRFRATSA-N 484.597 2.018 0 1 JEAF O=C(N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc(O)c1 169692989 RADQAFQERVHJIF-BGGLDNQRSA-N 462.546 2.461 0 1 JEAF CC1(C)[C@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(N)=O)c3ccccc32)C1(Cl)Cl 210841013 GEHBNVKWGZLOPJ-FWYOQMDTSA-N 478.380 2.071 0 1 JEAF Cc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1 586939093 ZWFAKADAIBLAJN-QGZVFWFLSA-N 452.540 2.381 0 1 JEAF NC(=O)c1cccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587139407 JSWFIYIINYQLJT-UHFFFAOYSA-N 483.319 2.251 0 1 JEAF CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)[C@@H](C)CO3)cc1 1772639285 YWRATFWUMIZXFG-YOPFPUSXSA-N 464.942 2.340 0 1 JEAF Cc1c(C(=O)N2CC[C@H](OCc3cnc(Cl)s3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857583324 RFNQXVUUASQVAI-LBPRGKRZSA-N 459.919 2.058 0 1 JEAF C/C=C/Cn1cc(-c2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2Cl)n2cncc2c1=O 1857615478 MYVBTCFURMAXEK-ONEGZZNKSA-N 489.985 2.110 0 1 JEAF CN(C)c1cccc(Oc2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCCCc2ccccc2)c1 2356818148 DQTLDASONAHOCL-ODAXIHTASA-N 450.543 2.461 0 1 JEAF CCC[C@@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1 2356827520 ZDIVKLSXMUQHHI-QUGAMOGWSA-N 473.590 2.445 0 1 JEAF Nc1nc(N2CCN3C[C@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585817 FARQWWRBQXFTDH-WBVHZDCISA-N 464.505 2.480 0 1 JEAF Cn1c(=O)n([C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)c2ccc(O)cc2)c(=O)c2ccccc21 15968930 WQUZFTGPCXYBEJ-FGZHOGPDSA-N 473.485 2.132 0 1 JEAF biogenic CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)N[C@H](CC(C)C)P(=O)(O)O 29414102 SHCPGGYTZOGZJG-AABGKKOBSA-N 471.535 2.023 0 1 JEAF CC(=O)OC[C@@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(COC(=O)CC(C)C)[C@H]2C[C@H]1OC(C)=O 31169174 ZQPPJHUOJWNFMW-JQIUZPNUSA-N 484.542 2.267 0 1 JEAF biogenic OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45386709 XAVCFEWOCYDCSA-CUWKQTPXSA-N 454.957 2.026 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](C)C(=O)N2 82167521 QNHHIXSZVYIORK-QTEQDKRBSA-N 468.598 2.260 0 1 JEAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2 82210132 QSLVVRJIRKSJFI-NRFANRHFSA-N 481.597 2.266 0 1 JEAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82236025 VGNHTNSYMXMLJJ-BULFRSBZSA-N 458.603 2.277 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C 95687785 YSOWHKIPUJOSQK-YGKZAACZSA-N 475.586 2.404 0 1 JEAF CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O 100771564 VAPUILOXKWGXSJ-BKAAPXRMSA-N 470.614 2.300 0 1 JEAF endogenous,in-man COc1cnc(-n2nccc2C)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 146096279 LBRPKKIHKCPRBS-UHFFFAOYSA-N 472.505 2.233 0 1 JEAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 299875355 CUVCTVRYFUODRM-KCZVDYSFSA-N 495.580 2.402 0 1 JEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccc(O)cn1 587409742 JIBCCTIEQKJYLR-VWNXMTODSA-N 494.529 2.180 0 1 JEAF COc1nc(N)nc(N2CCOCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594656 NMIDLEDALOSMFA-OXQOHEQNSA-N 450.451 2.313 0 1 JEAF CC1=C(C)[C@H](O)[C@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13 2356482892 AOIKFORBJLUJGZ-GTTWSHJASA-N 465.590 2.490 0 1 JEAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 15937369 QVZNZBQIMTYJOG-KRWDZBQOSA-N 472.542 2.369 0 3 JEAF CCCCCCN1CCN([C@H]2CN(Cc3cn(Cc4ccc(F)cc4)nn3)S(=O)(=O)C2)CC1 95570582 KLSMTXUIWPWZRJ-QHCPKHFHSA-N 478.638 2.177 0 3 JEAF CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 777378 HPLHNSDSDOXZBK-ZEQRLZLVSA-N 478.593 2.165 0 1 JEAF CCCCNC(=O)CC[C@]1(c2ccc3[nH]cc(C(=O)OCC)c(=O)c3c2)CCC(=O)NC1=O 28251906 YEKXMZOODRJMBW-XMMPIXPASA-N 455.511 2.076 0 1 JEAF CCOc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 34474361 VBBDDLGGGRZQAZ-QMBPOEKNSA-N 498.492 2.216 0 1 JEAF N=C(N)c1ccc2nc(-c3cc(CC(=O)O)cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1 34804685 NDYQPLTWPUWITG-UHFFFAOYSA-N 474.477 2.388 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 95701471 IRAGYFZHYSRSKH-OGHNNQOOSA-N 454.365 2.323 0 1 JEAF CC(=O)Nc1cccc2c1S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccccc3)c1-2 112943375 RNCSZOVDVWMJEE-UHFFFAOYSA-N 466.519 2.257 0 1 JEAF NC1=N[C@@](c2cc(NC(=O)c3cnc(OC[C@@H]4CCOC4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220655834 XWQLHWXUPYZIOB-OHVUOPDHSA-N 477.443 2.477 0 1 JEAF CC1=C(N2C[C@H](C)C3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 221415696 HEWPEKJZIFHLOI-QKKBWIMNSA-N 454.523 2.090 0 1 JEAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)nc2c1 586936114 HJEYBTRYHJAQMV-HWPZZCPQSA-N 453.904 2.412 0 1 JEAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(O)c2[nH]1 587045437 IRFFPHPKSJRNQL-GGLFYADGSA-N 460.604 2.281 0 1 JEAF O=C(O)CNC(=O)[C@H]1CC[C@H](NC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772656600 LIZZZXKMCHBETO-ZKCHVHJHSA-N 451.115 2.029 0 1 JEAF CO[C@@H]1C=CC=C[C@H](O)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356843498 NMKQNXBBNIRHCE-BBXNZUHDSA-N 475.582 2.211 0 1 JEAF Cc1cccc(C)c1NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccccc1F 199237150 VOUBALYNZUJTIW-HSZRJFAPSA-N 461.559 2.486 0 3 JEAF COc1ccc(CCN2CC(=O)N3CCc4ccc(N5CCOCC5)cc4[C@H]3CC2=O)cc1OC 199736465 DQIFWDXDQLREBN-HSZRJFAPSA-N 479.577 2.441 0 3 JEAF COc1ccccc1[C@H]1[C@H](C(=O)c2sc(C)nc2C)C(=O)C(=O)N1CCCN1CCOCC1 1800581 PUYBXGCSCURIFO-UXHICEINSA-N 471.579 2.442 0 1 JEAF CC(C)[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O 2131934 FOQWEGLHHJIBBB-LLJLJFOGSA-N 454.527 2.453 0 1 JEAF biogenic O=C(NCCc1c[nH]cn1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 28655525 XWOFEKRKUIFGQQ-UHFFFAOYSA-N 473.459 2.153 0 1 JEAF COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCOCC1 34121918 UJJPOFOETYBJGU-UHFFFAOYSA-N 454.575 2.233 0 1 JEAF Cn1nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)nc1-c1ccccc1 40952905 QHERGPYYNCCIJX-IBGZPJMESA-N 472.571 2.413 0 1 JEAF CCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 45288418 JJDOZOOTJKBPCU-UHFFFAOYSA-N 459.474 2.166 0 1 JEAF COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)O)c1ccc(O)c(I)c1 45349856 OGJKLURHBXZFKE-WCQYABFASA-N 464.256 2.009 0 1 JEAF CC(C)(C)NC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(c4ccccn4)CC3)C2)CC1 89454771 UFTRDCWGZFGNMU-FQEVSTJZSA-N 456.635 2.415 0 1 JEAF CC[C@H](CO)Nc1nc(NCc2ccc(OCc3nonc3C(N)=O)cc2)c2ncn(C(C)C)c2n1 95602568 TYDZRMSENVXFKJ-OAHLLOKOSA-N 495.544 2.263 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)C 95860798 WIJHLCNCWFONNF-DRSNIGMVSA-N 461.584 2.269 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(C(=O)Nc2ccc3c(c2)OCO3)C1 95865041 MZYGTXRLCJIEAJ-QGZVFWFLSA-N 450.495 2.338 0 1 JEAF COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1 95886784 BFMUKDQHXWTQHE-IMIIHFCZSA-N 498.576 2.240 0 1 JEAF CCOC(=O)[C@@H]1CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1 96271573 YGKMGDKPJYTHKT-PBHICJAKSA-N 473.555 2.260 0 1 JEAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1OC1CCC1 101584895 IPMLXGOWSYFXAV-QUJJGTNASA-N 490.626 2.066 0 1 JEAF COc1cc(OCC(F)(F)F)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1 103199162 BLVITQVOHYBCFU-UHFFFAOYSA-N 488.441 2.484 0 1 JEAF O=C(NC[C@@H]1N=Cc2cncnc21)[C@H](c1ccccc1)N1C(=O)C[C@@H]1C(=O)OCc1ccccc1 169367480 JNWQKDDZYBIYPR-IMSXRSKXSA-N 469.501 2.152 0 1 JEAF CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 195427204 SCLJDCVGHJFJAL-XJRMGRDKSA-N 469.538 2.066 0 1 JEAF NC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccc(Cl)cc12 210832070 ZIAWRWDRIKKFAN-IDMWTJEOSA-N 484.771 2.088 0 1 JEAF O=C(CCc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)N1C[C@@H](O)[C@H](O)C1 1772610132 CZIIUBMPMGURTA-QZTJIDSGSA-N 458.458 2.003 0 1 JEAF CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CC(C)C)C(=O)N[C@H](CO)CCSC 2356324210 HIXISXYUWMIRCH-DFPDZIMCSA-N 495.686 2.227 0 1 JEAF C[C@@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356582925 CJQRVJNKQSUIFP-WJIXVWGLSA-N 468.675 2.324 0 1 JEAF CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 27853285 OQKXMXZVLQMOGV-XZOQPEGZSA-N 477.609 2.186 0 1 JEAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N1[C@H](C(=O)NCC(C)C)c1ccccc1 33818999 DKRURVICFIISLG-FUDKSRODSA-N 465.550 2.001 0 1 JEAF CN(C)CCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 35820896 PPJYGEMHAMYMKM-JOCHJYFZSA-N 453.518 2.500 0 1 JEAF Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(S(C)(=O)=O)CC3)n2)n[nH]1 43200681 OEQWYBMMCJIJKN-ZDUSSCGKSA-N 493.544 2.180 0 1 JEAF Nc1nc(OCC2CCOCC2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1 68245679 PREMIBSOLFPXLY-UHFFFAOYSA-N 452.559 2.419 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCC(C)(C)N(C)C 82071213 GBNFJAFTGHWFEM-IBGZPJMESA-N 476.599 2.459 0 1 JEAF CCCCNC(=O)OC[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 95586559 XBIATPMTUUXULB-AWEZNQCLSA-N 460.506 2.478 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCC1 95701472 PQRWLNWOSIXFLD-HBUWYVDXSA-N 489.432 2.476 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1ccccn1 95702705 YYRPEDKAYMDRII-AXHZCLLHSA-N 497.621 2.439 0 1 JEAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1 40892876 RMXYGIHJODGJHN-UHFFFAOYSA-N 469.972 2.289 0 1 JEAF C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)O 44359961 CGVAZDBZAZTTNH-HKTJFOJJSA-N 466.659 2.243 0 1 JEAF CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1 84688109 WBQNJPBYOGNEQC-UHFFFAOYSA-N 453.525 2.032 0 1 JEAF CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1 85595021 BHCYNXPINZKHLY-WMOXZNGPSA-O 485.557 2.451 0 1 JEAF biogenic,in-vitro COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC1CC1)[C@@H](C)CO2 95687646 BTKTWSKQBWPIDP-PNLZDCPESA-N 475.586 2.404 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN(C)C)C[C@H](C)[C@H](OC)CN(C)C2=O 95693043 REUNTGUOEHKOBZ-NPPFBWRTSA-N 476.618 2.319 0 1 JEAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@@H]34)cc2)cc1 95866113 CFRPUEYNOJMOSZ-ARNLJNQMSA-N 450.535 2.286 0 1 JEAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2nnn(CC)n2)n2c1COCC2)c1ccccc1 146113931 GHUUZVRVKNSLLP-CRAIPNDOSA-N 451.531 2.397 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(C(=O)NC5CC5)cc4F)nc23)N1 205051588 WLDSUPWCKMSYBI-IUXPMGMMSA-N 476.472 2.259 0 1 JEAF CCCC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@@]12[C@H]43 255261585 QTGGBLZJPCUAQM-UDAAAHQPSA-N 494.581 2.307 0 1 JEAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261164027 RLOVIKKRXMGNFP-UWJYYQICSA-N 463.542 2.185 0 1 JEAF COc1ccc2ncc(F)c(CCN3C[C@H](O)[C@H](CNCc4ccc5c(c4)OCCO5)C3)c2n1 299807617 KTETZVGDWLNMRZ-UTKZUKDTSA-N 468.529 2.174 0 1 JEAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4ccc(Cl)cc4)CC1)[C@@H](C3)C2 1772603064 UNHVQPBLPNTHHP-UAASOLKGSA-N 466.003 2.195 0 1 JEAF COC(=O)C1(C(=O)OC)[C@@H]2CCCC[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(C)=O 199249900 YXUQQZMXMFBCCI-CEXWTWQISA-N 451.541 2.238 0 3 JEAF CCOC(=O)C1=CN(Cc2cccc(I)c2)S(=O)(=O)N(C)[C@H]1C 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C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43CO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2356625238 FHVGMXVCRMOQAV-JEYDOBMXSA-N 470.584 2.404 0 1 JEAF COc1cc([C@@H]2Oc3c(O)ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)c3[C@@H]2CO)ccc1O 31159709 QYCJAWYDGRZSTO-FUZOOZNDSA-N 482.441 2.405 0 1 JEAF endogenous,in-man CCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)[nH]c1=O 40918511 ZILHHRSTJXVDBQ-GDNBJRDFSA-N 479.274 2.169 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCc1ccco1 82070984 VQVUNVYUGLOJGA-IBGZPJMESA-N 456.524 2.485 0 1 JEAF CNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)c3ccncc3)cc(N3CCOC[C@@H]3C)n2)cc1 88244349 BYDVLIHZUFMNNC-INIZCTEOSA-N 482.566 2.489 0 1 JEAF O=C(Nc1ncns1)[C@@H]1C[C@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 95550953 VQVALOPSIFAZLL-FZMZJTMJSA-N 454.495 2.480 0 1 JEAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95708611 CRVXPUSNHZIWJK-LLGFUMIMSA-N 461.584 2.386 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1cncnc1 95714586 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JEAF CC(=O)OC[C@@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1[C@H](O)C(=O)[C@@H](C)[C@]2(O)CCc1ccoc1 238772639 JZHOSKVGCDOWCU-UBIOLHTPSA-N 450.528 2.440 0 1 JEAF CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4n3C)n2)c1 653851545 JONIGSIXPCHLPF-UHFFFAOYSA-N 456.554 2.391 0 1 JEAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]34C=C[C@@H](O)OC4)c(O)c2C(=O)O1 962968815 NQHPBBUIWOUJOM-GJCDFYNSSA-N 499.903 2.399 0 1 JEAF CCOC(=O)C(C)(C)C[C@]1(c2cccc(OC)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963204619 MOHFPNAGJOIQHV-DYLHXGEVSA-N 480.565 2.399 0 1 JEAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1N[C@@H]1CCCOC1 1772657829 KVRIQDQUDMYPLM-CRAIPNDOSA-N 460.485 2.384 0 1 JEAF CC[C@H](C)C=CC(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@H](N(C)C)[C@H](C)O3)[C@@H](C)O2)c(O)n1 2356795883 MPDUJVGJGRTVAW-MXDQNQRCSA-N 492.617 2.127 0 1 JEAF COC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1 17254240 NHCFIOGJPAMIPQ-SZMVWBNQSA-N 466.531 2.003 0 1 JEAF CNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1 22940151 ZJSOFJRIJVTWTE-UHFFFAOYSA-N 484.560 2.489 0 1 JEAF O=C(CN1CCN(c2ccnc(Nc3ncc(-c4cccnc4)s3)c2)CC1)N1CCOCC1 84602340 QCBHCZCWZWNPGE-UHFFFAOYSA-N 465.583 2.325 0 1 JEAF in-vitro C[C@@H](NC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1ccccc1 95678067 YLLZUOSUTCBCJJ-WUHBCXKYSA-N 450.532 2.280 0 1 JEAF CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)NC(C)C)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868874 WIOQNSDOWBYIFO-FQEVSTJZSA-N 492.642 2.337 0 1 JEAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 95891734 PNACHAAVUHSKPV-UZKOGDIHSA-N 474.602 2.120 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)c1 95906842 GMGZOHIVCLZLKK-JJXUHFIVSA-N 499.536 2.372 0 1 JEAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O 101699431 AOIKFORBJLUJGZ-NIOUNHJPSA-N 465.590 2.490 0 1 JEAF C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118915330 ZFFFJLDTCLJDHL-PJXWVDTOSA-N 496.641 2.304 0 1 JEAF endogenous,world CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)C3=C[C@@H]4CCO[C@H]4C=C3)c3ccccc32)CC1 253992074 PTMJIKPPEHPYSH-LXBDKUERSA-N 457.596 2.331 0 1 JEAF CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(C)cc4)on3)c(O)nc2=O)C[C@@H]1OC(C)=O 473089920 MWNRCWYIIRMHNQ-PWRODBHTSA-N 469.450 2.362 0 1 JEAF NS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586949914 GLJPPDHENDEIOW-UHFFFAOYSA-N 486.531 2.449 0 1 JEAF CN1[C@H](C(=O)O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O 587613212 NFXLOMLTVZAXOP-AAIMPIBUSA-N 467.455 2.337 0 1 JEAF CNc1cc(F)cc2c3c(N4CC[C@H](NC)C4)[nH]c(CNC(=O)c4ocnc4C)nc-3nc12 1857651636 SNBSDIROXMUJOA-ZDUSSCGKSA-N 452.494 2.268 0 1 JEAF COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2)C(=O)OC 1857758282 FTBPCMZOZCHJRR-MJSCBBHESA-N 483.477 2.047 0 1 JEAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccccc3)CN21)NCc1ccccc1 15707829 SBQVBNKEFDEGEA-HBMCJLEFSA-N 451.596 2.011 0 1 JEAF biogenic COC(=O)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 27406952 BGCBNMVZAIPJRP-LPHOPBHVSA-N 466.469 2.286 0 1 JEAF COc1cc2nc(N3CCCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC 27651932 XNMGDFNKSSQIGK-NRFANRHFSA-N 465.510 2.108 0 1 JEAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc5nccnc5cn4)CC3)CN(C)[C@@H]1C2 28950340 PBAMQOGRZCXSFW-YOSAUDMPSA-N 472.593 2.417 0 1 JEAF CCO/C(O)=C1\C(COCCN2CC(=O)N=C2N)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 29487885 JKLJBBVJBVZOJE-QGWGWZPUSA-N 490.944 2.305 0 1 JEAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 82193475 SNYLZKWSTNGNDN-HJOGWXRNSA-N 479.577 2.161 0 1 JEAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]1CO2 95888733 NLCOCXNIJVSGRX-NBHGPNQESA-N 455.515 2.096 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cc(F)ccc3F)O[C@H](CO)[C@@H]1O2 95902102 IELDZLYSVNRCSJ-WEMWZYORSA-N 482.505 2.037 0 1 JEAF COc1ccc(CNC(=N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c(N2CCCCC2)c1 653849868 GGRDKTARURFFGN-FQEVSTJZSA-N 453.543 2.094 0 1 JEAF CC(C)(C)OC(=O)N1CCC(NC2CCN(C(=O)c3nc4c(C(N)=O)cccc4[nH]3)CC2)CC1 1772570832 LDXDJEHVEREBOO-UHFFFAOYSA-N 470.574 2.256 0 1 JEAF CC[C@@H](C)n1ncn(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c1=O 1857640525 JSTLGIKLCDQCQI-XCLFUZPHSA-N 492.437 2.345 0 1 JEAF CCN(CC)C(=O)C[C@@H]1c2nc(NS(C)(=O)=O)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356634298 BUARJLWJDNQHJL-RIDVTSBRSA-N 473.661 2.189 0 1 JEAF CC(C)=CCC/C(C)=C/CC[C@H](C)CCO[P@@](=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 4095599 RHJMCOLWMXJOGE-ITKOZAIFSA-N 466.508 2.419 0 1 JEAF in-vitro,metabolite COC(=O)/C=C1\C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3 13433164 IHGCEHKNZOZFOE-XSCVLTKZSA-N 474.462 2.167 0 1 JEAF CC[C@H](c1cnc2c(n1)c(=O)n(C)c(=N)n2C)[C@@]12CCN(C)[C@@H]1Nc1cc(Br)ccc12 14826089 OAMCMYOSSAKFJX-ZTHZXAOBSA-N 484.402 2.428 0 1 JEAF biogenic NCCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)CCCCCc3ccccc3)CC2)[C@@H]1C(=O)O 26376121 FZCXOMLYZLZTFX-IRLDBZIGSA-N 472.586 2.094 0 1 JEAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)c1 33684938 NEMZLLFUPGMYBS-NSISKUIASA-N 454.552 2.336 0 1 JEAF biogenic CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCCCN(C)C 82071215 ALBKCDHMZJJUKR-FQEVSTJZSA-N 476.599 2.460 0 1 JEAF COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C 95687688 KQEUCTQAEXLXLE-JKSBSHDWSA-N 475.586 2.404 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 95699908 XJFPYXIDHKEXHL-IECBHUPTSA-N 489.576 2.460 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@@H]1O2 95900658 AANFNNZNKVIOFO-XZFMWLAQSA-N 471.529 2.027 0 1 JEAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NC[C@H]3CCCO3)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103238594 FVSPETSCQROHQP-HMFYCAOWSA-N 493.564 2.037 0 1 JEAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CC[C@H](O)CC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1 148965653 KYAUJNJHFXCSOK-NOLJZWGESA-N 477.926 2.405 0 1 JEAF C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 169294246 ZNGRROXWWVADQO-DFEOGRTESA-N 454.662 2.439 0 1 JEAF CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1F 215349152 VDLPYSDCYJORAO-WMZOPIPTSA-N 492.504 2.115 0 1 JEAF COc1cc(F)ccc1N1CCN(CCCN=c2c(C(=O)N(C)C)cnc3c(Cl)c[nH]n23)CC1 377823692 QYNXTURZXKWDKW-UHFFFAOYSA-N 489.983 2.278 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(F)cnc(Br)c3[nH]2)[C@H](C)O)cc1 586937727 NBPRJXKUYBULQK-QPUJVOFHSA-N 459.297 2.269 0 1 JEAF CC(C)CCCCCCCCCCCCOC[C@@H](O)CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356328018 MZLBDHUQJGACEY-PVNAXAEOSA-N 478.623 2.220 0 1 JEAF CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 756150 AKZAFYKBJAXGAD-VLCRHTCISA-N 458.603 2.277 0 1 JEAF O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C=C[C@H]12 28770292 XHCZDLXBOGRRTI-VSJSMKOKSA-N 453.974 2.251 0 1 JEAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccc3ccccc3c2Br)[C@H](O)[C@H](O)C1)C(N)=O 33873263 ZBTUWMIAZPMVLR-ZDWTUXFCSA-N 491.382 2.418 0 1 JEAF biogenic CC(=O)Nc1nc(OCc2ccccc2)c2ncn([C@@H]3C[C@H](OC(C)=O)[C@H](OC(C)=O)O3)c2n1 40461547 GRTJBNSSRQFMFG-XGHQBKJUSA-N 469.454 2.104 0 1 JEAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1Cc1ccccc1F 95881062 WEXSNILURATMRW-MYSJAJEPSA-N 462.525 2.301 0 1 JEAF CC(C)(CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1 103270345 NITFULNJHLDIPX-CWKZMSMFSA-N 451.564 2.069 0 1 JEAF COc1ccc(N2N=C(C(N)=O)[C@@H]3CCN(c4ccc(N5CCCCC5=O)cc4)C(=O)[C@H]32)cc1 114367793 HPROUOWNFHBVDH-REWPJTCUSA-N 461.522 2.295 0 1 JEAF O=C(O)/C=C\C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118514915 FRRXOTYUJZBGQM-SREVYHEPSA-N 475.954 2.381 0 1 JEAF CC1(C)S[C@@H]2[C@H](NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3CO)C(=O)N2[C@H]1C(=O)O 197100882 BKFXQQUYRJTASJ-JKIFEVAISA-N 486.333 2.386 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NNc4cccc(C(F)(F)F)c4)nc23)N1 205042833 ZPCBGHZYZTUNHR-MLPAPPSSSA-N 459.392 2.337 0 1 JEAF O=C(c1ccc(Cl)cc1)C1CCN([C@@H]2CCN(Cc3nc(=O)c4c([nH]3)CCOC4)C2=O)CC1 207771918 LJLQEWDFIMKBSL-HXUWFJFHSA-N 470.957 2.192 0 1 JEAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 299875063 CKVHYZVERQEHJC-PMOQBDJRSA-N 489.613 2.366 0 1 JEAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc5c(cc4[nH]3)OCO5)c2c1)N1CCOCC1 586961417 RCILWYDRFGNHGM-UHFFFAOYSA-N 454.464 2.233 0 1 JEAF O=C(c1ccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c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c1cccs1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 28653174 LBRNAVPZTFNANT-INIZCTEOSA-N 456.503 2.467 0 1 JEAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4snnc4C)[C@@H]2C(=O)N3)cc1 33935506 KSDXYYKGWXAKQV-RTBURBONSA-N 463.519 2.487 0 1 JEAF biogenic COC(=O)c1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](C)CN3)cc1 82211665 JUYJBPVVQPFIFO-ZDUSSCGKSA-N 455.540 2.403 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)c(OC)c1OC 82218462 JQPJRVXGCGFWJF-GRJBSCDOSA-N 498.576 2.409 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]2CO)c1 95905545 MRSFTJQSJHGDQX-SESVDKBCSA-N 480.970 2.018 0 1 JEAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3cccnc3)CC2)C1 101441507 YBQZLWPFQRLDTC-JKIUYZKVSA-N 476.499 2.461 0 1 JEAF C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 116101482 VGDHMYHTGGTKMC-OAHLLOKOSA-N 453.536 2.315 0 1 JEAF COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nc(NC(C)=O)nn3c2)cc1C(N)=O 299837322 JUJWFKLXJMITAA-UHFFFAOYSA-N 498.496 2.402 0 1 JEAF CN(C)S(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586941851 FQWDDSIWQCAUOL-UHFFFAOYSA-N 479.403 2.116 0 1 JEAF O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)nn1 1772587747 UAUOYPLPRRWOLB-UHFFFAOYSA-N 455.515 2.057 0 1 JEAF C[C@@H]1C(=O)O[C@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32CO)C[C@H]1C 2356672974 DNJBXUBLTLZUIJ-ZCTZDOKMSA-N 486.605 2.371 0 1 JEAF Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O 786650 VHMJQPHDSWADCO-NFBKMPQASA-N 478.593 2.228 0 1 JEAF O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCc1ccco1 2498344 ALFPUUPAVJYGJH-UHFFFAOYSA-N 474.445 2.051 0 1 JEAF Cn1nc(C(F)(F)F)c(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c1Cl 3963002 BTPRCXIXYZWERG-UHFFFAOYSA-N 482.858 2.089 0 1 JEAF Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2[nH]c(=O)sc12 26974516 DKZCNTUIWJUSFA-UHFFFAOYSA-N 485.653 2.256 0 1 JEAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)N[C@H]3CCCCNC3=O)cs2)c1 82085163 IKQGBKKIDKEKKZ-HKUYNNGSSA-N 472.567 2.217 0 1 JEAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 82220699 OESNBAPJLVPMTF-BUKVSMQUSA-N 472.538 2.009 0 1 JEAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 82236475 HMPNDEWVKMKXCZ-QFIPXVFZSA-N 452.555 2.097 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C 95691819 PYPATSURXBWVGX-IEGUWTFLSA-N 497.658 2.291 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(Br)ccc2S1(=O)=O 95731745 QHGLBWHFCGZTIC-IGCXYCKISA-N 475.405 2.086 0 1 JEAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccc(C)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95834479 ACRMXICSGCOWJN-FIKGOQFSSA-N 461.584 2.235 0 1 JEAF CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1 95875732 JSFVUSSOUYFVJM-WEWMWRJBSA-N 478.637 2.368 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCOCC2)O1)NCc1ccc(Cl)cc1 95886711 BAOGUHJCPJUNNL-BXXSPATCSA-N 467.006 2.382 0 1 JEAF CC(C)[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21 96170028 OWFHUAMJYRCLKW-ADXHGGABSA-N 496.652 2.178 0 1 JEAF Cc1ccc(NS(=O)(=O)CC2CC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12 166157221 PHOORNZDVSHFBB-UHFFFAOYSA-N 468.587 2.375 0 1 JEAF O=C(O)CCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2nccs2)c1O 169711041 RWSILZVVKLSBIW-UHFFFAOYSA-N 450.476 2.478 0 1 JEAF Cc1ccc(-c2csc(Cn3nc(CC(=O)NCCC(N)=O)c4ccccc4c3=O)n2)cc1 209647378 IUJUTTKSPMEVJM-UHFFFAOYSA-N 461.547 2.411 0 1 JEAF CCOC(=O)[C@]1([C@H]2CCOC2=O)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962623157 KQUYBUYARXHECS-KEWLPNKHSA-N 475.494 2.457 0 1 JEAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)NC2CCCCC2)C4)cn1 1772613330 RYRMURUCOHBZKP-UHFFFAOYSA-N 477.573 2.006 0 1 JEAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\NC(=S)NC4=O)cc3)c(F)c2)C(=O)O1 1857610979 DZUVYCGNAQWKNN-ASTMVQESSA-N 454.483 2.299 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCC(F)(F)CC4)[C@H](O)[C@H]3O2)cc1 2356288573 HLBJIYWRJGNCFM-GVMRPCBKSA-N 454.514 2.155 0 1 JEAF CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C5=C(O)C(=O)OC5)CC[C@@]34O)[C@@]2(CO)C[C@@H]1O 2356675116 HXJMBMYSFCHTLQ-YEALPYTMSA-N 464.555 2.004 0 1 JEAF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4[C@@H](OC(C)=O)C(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 4896882 NAIGEJFMLKYORU-LPYLYWSYSA-N 462.539 2.182 0 3 JEAF CCOC(=O)c1ccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1 9407294 LNHPGMJXNGSPEX-UHFFFAOYSA-N 469.538 2.153 0 3 JEAF CCOC(=O)C1=C(C(=O)OCC)[C@@H](C(=O)OCC)N(S(=O)(=O)C(F)(F)F)c2ccccc21 13813630 YUVAEMSBDZQESI-HNNXBMFYSA-N 479.429 2.168 0 1 JEAF COc1cccc(-n2c(=O)n(Cc3ccccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F 28115495 VIKTVRIXBXCIGI-IBGZPJMESA-N 480.471 2.196 0 1 JEAF O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCOC2=O)CC1 49071631 QAJWUNCBHVDNKI-HXUWFJFHSA-N 480.970 2.461 0 1 JEAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198683 QCPSLIOEIRMPDS-FKBYEOEOSA-N 461.603 2.068 0 1 JEAF CN(C)C(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1 95585514 BFDPMSKSQADYCT-UHFFFAOYSA-N 469.567 2.197 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(C)cc2)O[C@@H]1CO 95666596 YUJIZKQOPWWXBX-RBDMOPTHSA-N 477.583 2.402 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)NC[C@@H]1C 95688225 XVLGMTQTOKWBDK-AHIWAGSCSA-N 467.510 2.084 0 1 JEAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95855780 LIDWFCLAMCLFLQ-GTQRCTGISA-N 470.526 2.499 0 1 JEAF CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)O 96270468 ZEBMJHGBRIEULL-CUWPLCDZSA-N 497.080 2.005 0 1 JEAF CN1CCN(CCCN2Cc3cc(-c4ccc(/C=C5/NC(=S)NC5=O)s4)ccc3C2=O)CC1 103238458 ZDAYCZZUPJPGIU-XSFVSMFZSA-N 481.647 2.354 0 1 JEAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCCCCC4)[C@H]3[C@H](O)[C@]12C 144222622 GZVMKFUJYSPWJA-LKXCXNPFSA-N 465.587 2.311 0 1 JEAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(CF)COC2)o1 207416532 GDRHSCXKKDHHCK-NRFANRHFSA-N 457.458 2.474 0 1 JEAF CN(CC(=O)NC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)CCO1)S(=O)(=O)c1ccc(F)cc1 209397209 IDPIVZXQDBCGRG-GOSISDBHSA-N 489.491 2.487 0 1 JEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 256516391 ZHYCSYOPFIUANO-BQAIBWAHSA-N 463.615 2.102 0 1 JEAF CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OC[C@@H](N)CO)cc4Cl)n3)CC2)C1 299836905 ORPQQIBFLWCGKE-AWEZNQCLSA-N 481.956 2.312 0 1 JEAF Cc1c(O)ccc2c1[C@@](C)(c1cn(OCc3ccc(Cl)cc3)c(=O)nc1O)N[C@H](C(=O)O)C2 963507009 HCZBQVOAHNBIBA-GAJHUEQPSA-N 471.897 2.108 0 1 JEAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NC[C@H](C)O)cn3)[C@H](C)C2)c1C 1772638979 RGTBFZDODFBZGR-MSOLQXFVSA-N 475.597 2.300 0 1 JEAF C[C@@H](Oc1cc(/C=c2\sc3nccn3c2=O)c(Br)c(F)c1O)c1cnc(=N)[nH]c1 1857595050 HWOHITMJQVEGRI-ZXWSLBRVSA-N 478.303 2.253 0 1 JEAF CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2356285939 ASVJAWCTJGRONQ-TXKDOCKMSA-N 489.664 2.474 0 1 JEAF COc1ccc(CCn2nnnc2[C@H](C(C)C)N2CCN(c3ncccn3)CC2)cc1OC 57681202 JHGJYJPWMJSJJX-NRFANRHFSA-N 452.563 2.242 0 3 JEAF O=C1N[C@H](CC2CCCCC2)C(=O)N2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C[C@H]12 36355572 IIVJVANDEGJBIC-BHIYHBOVSA-N 453.992 2.447 0 1 JEAF biogenic CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]21CO1 40163011 WQKBMPNNRRZQLG-UWSZBUKDSA-N 480.510 2.348 0 1 JEAF CN1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)S1(=O)=O 40380058 UWICSTGPMDAVEC-UHFFFAOYSA-N 456.459 2.112 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](C)C(=O)N2 82167523 QNHHIXSZVYIORK-ZRCGQRJVSA-N 468.598 2.260 0 1 JEAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95680967 UZIFITQVLPAXSK-HYFFOGBASA-N 483.569 2.472 0 1 JEAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95875318 TYHXJDUMAFQFOP-OARDWFSCSA-N 479.621 2.446 0 1 JEAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CC1CCOCC1 95881045 WVIWXYTZFVOSIF-PJIZGREPSA-N 456.514 2.218 0 1 JEAF Cn1c(N2CCO[C@@H](c3ccc(OCCN4CCOCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113077174 MZXWVSFUMMNWHU-XMMPIXPASA-N 495.555 2.270 0 1 JEAF CC[C@H](C)[C@H]1CN2C[C@H](O)C[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114183680 DASAHBQSOPCQOW-MIALQEHNSA-N 481.601 2.393 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(N3CCOCC3)c2)cn1)c1cnc2[nH]ncc2c1 223403433 FMJJRMQGJCYIEX-UHFFFAOYSA-N 496.524 2.091 0 1 JEAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(I)cc2)CC1 261115086 IQFUBDUMFIQJND-RCBQFDQVSA-N 473.380 2.440 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 299885806 WBMWBNMQJPPMCQ-HLIPFELVSA-N 496.004 2.494 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C 473171456 XWWASDINVKNEND-GTCCEBARSA-N 488.527 2.370 0 1 JEAF CCOc1ccccc1[C@](N)(c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(F)(F)F 587091941 JNQBURLMPYALAV-QHCPKHFHSA-N 491.514 2.476 0 1 JEAF NC(=O)CCC12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4ccccc4F)CC1)[C@@H](C3)C2 1772628466 ACCGNMHZUXWQJW-BRFMOOIASA-N 477.602 2.461 0 1 JEAF N=C1NC(=N)N(Cc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)C2(CCCCC2)N1 1857537423 UWSABYFBEFWYHW-UHFFFAOYSA-N 464.530 2.378 0 1 JEAF NS(=O)(=O)c1ccc2nc(C(O)(c3ccccc3F)c3ccccc3F)n(CCO)c2c1 1857584242 FATXCIJIEXCKEM-UHFFFAOYSA-N 459.474 2.238 0 1 JEAF CNS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1 1857648575 IJZSGMVOLJAGJO-UHFFFAOYSA-N 461.975 2.227 0 1 JEAF CCOC(=O)N1CCc2sc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](F)[C@H](O)[C@H]4O)c(O)cc3C)cc2C1 1857774167 JRDIMDDSSRRUQI-IFPLKCGESA-N 495.569 2.360 0 1 JEAF CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C(=O)N1C 27107626 LYZWUIAAVDUETF-QKKBWIMNSA-N 472.492 2.107 0 1 JEAF O=c1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]1 28526426 IHWNCZRHSNSIGL-NSHGMRRFSA-N 460.379 2.468 0 1 JEAF O=C(c1cnn2cccnc12)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1 28870245 IKIIWEIQRKOLJV-UHFFFAOYSA-N 462.554 2.473 0 1 JEAF COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC 29042391 CMBPHJUXDXPUCR-UHFFFAOYSA-N 493.568 2.256 0 1 JEAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cc(C)n(C)n4)[C@@H]2C(=O)N3)cc1 33935518 MFGFGYJRFRLCPP-IFMALSPDSA-N 459.506 2.369 0 1 JEAF biogenic C[C@H](Cc1ccccc1)Nc1nc(Nc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272655 JXNOTTMWZSCCPG-VZPNWZCSSA-N 476.537 2.225 0 1 JEAF C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(CCN3CCCC3=O)c(=O)n21 82211599 KYQAYOMAYBXHQE-ZDUSSCGKSA-N 467.448 2.130 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 82219265 LDOBOJSJGOWBDP-KDRKUNPHSA-N 464.559 2.009 0 1 JEAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 95678439 WVRHSCPXBJSNMQ-YRISNDGFSA-N 496.969 2.076 0 1 JEAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95714298 KUCZJNRUIPQNPK-FIKGOQFSSA-N 455.559 2.415 0 1 JEAF O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCO[N+](=O)[O-] 96273325 OQRSILUAVKQWCS-UHFFFAOYSA-N 459.363 2.067 0 1 JEAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCC1 101584440 VVMKXWIWUUSDNV-SAOICPEJSA-N 474.627 2.403 0 1 JEAF O=C(CO)N1CCc2nc(NC(=O)N3CCC(N4CCc5ccc(F)cc54)CC3)sc2C1 103241443 ZZKPGGXACUXCPF-UHFFFAOYSA-N 459.547 2.218 0 1 JEAF CN(Cc1ccccc1)C(=O)[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169694448 PIQAWHRDGOBTAS-LKAHNZHJSA-N 488.584 2.410 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CC[C@@H](N)CC(F)(F)C1 169699311 ZZBJYTBWZCWFCE-GFCCVEGCSA-N 460.464 2.414 0 1 JEAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1Cl 194872494 KTAGXYUYBSTYKU-GRWJXKGYSA-N 499.844 2.307 0 1 JEAF N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCNC(=O)C4)nc3)n2)cnc1N1CC[C@H](F)C1 221138899 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CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)N(C)C)ccc1O2 787955 LTONCTAADJWQSB-QHCPKHFHSA-N 498.624 2.454 0 1 JEAF COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1 26253516 BABQBPWZRXVDNQ-IBGZPJMESA-N 472.567 2.045 0 1 JEAF COc1cccc(-n2c(=O)n(CC[C@H](N)CC(C)C)c(=O)n(Cc3c(F)cccc3F)c2=O)c1F 28112913 GPDKIJOYDSUDNV-HNNXBMFYSA-N 492.498 2.399 0 1 JEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4nccs4)CC3)c(F)c2)C(=O)O1 29128610 KNVRZCGPZDBEEV-HNNXBMFYSA-N 462.507 2.098 0 1 JEAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C 82235194 MLSQJQFCBIMSOL-STZQEDGTSA-N 490.670 2.454 0 1 JEAF COCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1 95554716 DTVAIVFZXBLGOR-RAKLQZGLSA-N 488.614 2.117 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccc1 95731421 QDRMLRNWHHCLDG-JXQFQVJHSA-N 489.576 2.460 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O 95834162 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JEAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C(=O)N1Cc1cccc(Cl)c1 2356708639 XHWHBZOFFPBQJP-UGKGYDQZSA-N 464.953 2.380 0 1 JEAF CCNC[C@](O)(CCCCCCC[C@@H]1CCN2[C@H](C)[C@H](O)C[C@@H](N3CC=NC3)[C@H]2C1)CC(=O)O 2356864777 VZIUIRFFVUDODJ-XQYJRPLHSA-N 480.694 2.479 0 1 JEAF Cc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 100209702 YRBTUIBMTXMQGX-XQBPLPMBSA-N 473.574 2.242 0 3 JEAF CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976279 QLFFWDQEWFNAKS-HMXCVIKNSA-N 492.513 2.159 0 1 JEAF COc1ccc(CN(C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]2CCN(C(=O)C(=O)O)[C@H]2C(=O)O)cc1 25229005 XFEGFJIXYQTMHQ-WOJBJXKFSA-N 483.477 2.071 0 1 JEAF biogenic COc1cccc(-n2c(=O)n(Cc3cccnc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F 28112407 LPQHIVMWBVQIOM-KRWDZBQOSA-N 497.914 2.105 0 1 JEAF CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO)C(=O)c1ccccc1 82213600 OHOSHKDENOJDRH-DNQXCXABSA-N 495.620 2.351 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 95677291 SBFIZHFYYISGJV-CZAAIQMYSA-N 450.532 2.141 0 1 JEAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)C1CCOCC1 95901435 SADUCKDCBXEUGG-USHXRURQSA-N 458.555 2.449 0 1 JEAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(F)c1 103270331 XOJHKDOLNQRWMT-JFDPBRROSA-N 451.564 2.069 0 1 JEAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Cl)c2)[C@@H]1C(=O)c1ccc2c(c1)OCO2 108541428 SUBKVTVZAAKWCQ-RTWAWAEBSA-N 470.909 2.352 0 1 JEAF Cc1noc(C)c1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 142011702 HMKWGQWWWHJDRK-GZRYAQGVSA-N 483.456 2.129 0 1 JEAF O=C(N[C@@H](CO)CN1CCc2cc(F)ccc21)O[C@H](CC1CCCCC1)C(=O)N1CCOCC1 142397487 XUJLISIHNHPVBN-FYYLOGMGSA-N 477.577 2.473 0 1 JEAF CCS(=O)(=O)NCCCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586944365 UJMIFOAVZVAEFZ-UHFFFAOYSA-N 452.558 2.244 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2C12C=C(C)OC(C)=C2 961947469 DCFQYYKVOSDLQN-ZEQRLZLVSA-N 475.545 2.411 0 1 JEAF CN1CCN(C(=O)c2ccc(CSc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)cc2)CC1 1857595547 FCSQUUFPNCZBEA-OAQYLSRUSA-N 492.601 2.128 0 1 JEAF C[C@@H]1C[C@@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32CO)OC(=O)[C@@H]1C 2356672971 DNJBXUBLTLZUIJ-MEPIWRDXSA-N 486.605 2.371 0 1 JEAF CO[C@H]1[C@]2(C(=O)Nc3c2ccc2c3C=CC(C)(C)O2)C(C)(C)[C@H]2C[C@@]34CCCN3C(=O)[C@]12NC4=O 2356836238 KYOGJHMTXUTNJJ-SCGDHHBVSA-N 477.561 2.365 0 1 JEAF CN(C)CCNC(=O)C[C@@H]1c2[nH]c(=Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356844769 NZBJXCLUNOIHPQ-OFHXDSJMSA-N 487.670 2.187 0 1 JEAF COC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)Nc2ccc(OC)cc2)SC1(C)C 12479030 HSIDVVSJWXKYSZ-JAXLGGSGSA-N 487.578 2.180 0 3 JEAF O=C(CCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 16025397 USFKNIMTAXUHHL-NHCUHLMSSA-N 460.490 2.059 0 1 JEAF biogenic O=C(CF)[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCOCC1 25667935 AZSXOQSYRMGNPE-FGZHOGPDSA-N 455.530 2.296 0 1 JEAF CSCc1nc2c([nH]c1=O)[C@@H](C)[C@]1(C(=O)N(C)c3ccccc31)[C@@]1(O)CCC(C(=O)O)=C21 39145182 HFXOVDHQTGZBCE-FJCUIQBMSA-N 453.520 2.028 0 1 JEAF C/C=C(/CO)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 85595280 HHUBEQMTOGWRAI-HXORNZSJSA-N 496.516 2.145 0 1 JEAF biogenic,in-vitro COc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1 95577454 OBUFHLXWKKVZEG-VFYYNSAKSA-N 477.561 2.159 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95680185 YFZSHGIIPPPJHG-WCJKSRRJSA-N 469.542 2.081 0 1 JEAF CCC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95710229 NNUDPGVLDAOUED-WWGRRREGSA-N 463.394 2.086 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccccn1)O2 95731172 QZTHWNUUUJWOTB-QCCQOXKASA-N 452.555 2.431 0 1 JEAF CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NCC1CCCCC1)[C@@H]2CO 95879333 ZVXDCZQAZNKFQX-KUSCKROYSA-N 496.652 2.164 0 1 JEAF CCc1cc(-c2noc(-c3ccc(CN(C)C)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 115392916 JGEUKJGCYAIMFP-QFIPXVFZSA-N 482.581 2.493 0 1 JEAF NC(=O)c1cc(N2CCNC[C@@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1 142449773 RUCRJESLFWTKNO-GOSISDBHSA-N 486.454 2.317 0 1 JEAF Cn1cc(-c2cnc([C@H]3CCN(C(=O)OC4[C@H]5CC6C[C@H]4CC(C(N)=O)(C6)C5)C3)nc2)ccc1=O 147398351 FNBQZTUAMWQKCC-GDFXGSGQSA-N 477.565 2.448 0 1 JEAF COCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br 169705081 IAOLIVIEEKNOBQ-UHFFFAOYSA-N 467.320 2.489 0 1 JEAF C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CCN)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O 261190844 ZCWJCQNKDMJZMG-JCGFMOHNSA-N 481.674 2.322 0 1 JEAF Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)n(C)c1=O 299819361 BVGGPTURHSQQFW-UHFFFAOYSA-N 465.385 2.343 0 1 JEAF COC[C@H](C)N1C(=O)[C@@]2(N[C@@H]1N)c1cc(Br)ccc1CC21CCC(OC)CC1 1772647056 RAWWIFMNAGVQOZ-DPKYVYNOSA-N 452.393 2.485 0 1 JEAF CC1(C)C=Cc2c3c(cc(Cl)c2O1)[C@]1(C(=O)N3)[C@H](O)[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@H]3C1(C)C 2356415720 TVZRVAVYSDCSKC-JWHPPBCRSA-N 497.979 2.365 0 1 JEAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)[C@@H](O)[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 2356491307 HAHDMPYVICRDBK-YYJWOTTGSA-N 474.550 2.077 0 1 JEAF CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 61947204 YRWNIYYRLQJLQZ-SBZFUYPRSA-N 469.582 2.120 0 3 JEAF CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)CN(C)C)c2=O)cc1 25428033 SAJPVOOAESCUTF-AEFFLSMTSA-N 451.527 2.202 0 1 JEAF biogenic Cc1ccc([C@H]2CC[C@@H](NC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)NC2)cc1 28827325 PIQUKGNTPLBCHF-AZUAARDMSA-N 462.554 2.442 0 1 JEAF O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 34846307 RZIVGMQLIWOSLN-UHFFFAOYSA-N 471.945 2.046 0 1 JEAF OC[C@@H]1O[C@@H](n2cnc3c(NCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272759 UTTUJAQDFZEXAM-SCIUHPPWSA-N 461.522 2.072 0 1 JEAF OC[C@@H]1O[C@@H](n2cnc3c(NCCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36273013 KPHZIZQRBICTDT-SCIUHPPWSA-N 459.506 2.052 0 1 JEAF NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)C1CCCCCC1 39346348 COTVKWOXLHNTPV-UHFFFAOYSA-N 492.597 2.282 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cnccn2)C1 82199488 ONDMJKCCTQCCSN-TZIWHRDSSA-N 456.543 2.253 0 1 JEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95678399 VZUMNNKKGVSTKF-XPIZARPCSA-N 475.448 2.206 0 1 JEAF CCO[P@@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)NCCc1ccccc1 169347799 FDMOYURKVGUXMH-HMJJTBFXSA-N 463.427 2.497 0 1 JEAF O=C(NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)c1ccccn1 219850844 NSNXSEDSTAXTCS-WIVXBSKCSA-N 459.546 2.196 0 1 JEAF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(N)nc1 220877737 AFXCIEBLRXCDNI-QMMMGPOBSA-N 466.868 2.155 0 1 JEAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 299875047 CKCBGQFQHREIHJ-UEVCKROQSA-N 489.613 2.366 0 1 JEAF Cc1c(NS(=O)(=O)c2ccc3nc(-c4nn(C)c(O)c4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587155429 LWIADGCYGSYPHT-UHFFFAOYSA-N 497.512 2.407 0 1 JEAF Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 1772650934 PKNTYCATHVXDGX-UHFFFAOYSA-N 464.507 2.082 0 1 JEAF CC[C@](O)(C1CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1)C(F)(F)F 1857602575 MFFFQNABZRGATB-IBGZPJMESA-N 452.437 2.072 0 1 JEAF CO[C@]1(C)C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]21C 2356445366 ACIOZHFRIMBHBS-LTVRELKPSA-N 480.554 2.024 0 1 JEAF C[C@](O)(CC(=O)O)CC(=O)OC[C@]1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]12)C[C@]4(O)CO 2356809156 ANWUFUZNDVSTAG-IKIYNJOCSA-N 480.598 2.461 0 1 JEAF c1ccc(CCCN[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1 2356873832 YJGFLVCFNIJSDR-UBBRYJJRSA-N 451.483 2.124 0 1 JEAF Cc1c(N/N=C2\C(O)=NN=C2c2c(O)n(C)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 4293202 HBPVEROTLVRQGG-UHFFFAOYSA-N 471.477 2.184 0 1 JEAF biogenic O=C(O)C[C@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1 13441538 UFJUFUWNIIBKKK-KRWDZBQOSA-N 465.466 2.058 0 1 JEAF CCOC(=O)[C@@]1(C)CSC(c2ccc(OCCCCNCCCNCCCN)cc2O)=N1 13645798 GTIJBBLOXBDBNS-HSZRJFAPSA-N 466.648 2.285 0 1 JEAF CC(C)[C@@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 13835715 BFQPYKDOXQIVNB-QGZVFWFLSA-N 470.505 2.336 0 1 JEAF CN1c2ccccc2S(=O)(=O)n2nc(C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc21 28948645 CRRBFYSNJNWUTF-UHFFFAOYSA-N 477.543 2.304 0 1 JEAF CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CO 34064703 CKFVDHQBDIXHOT-PGQNDPHJSA-N 452.544 2.301 0 1 JEAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C 82167532 BTHBUUWSILULQJ-GCJKJVERSA-N 458.603 2.339 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95687911 RZHOBMBJAVRNAN-MRUHUIDDSA-N 481.615 2.191 0 1 JEAF CNC[C@H]1Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95708599 JUUXNAQYRKADDB-PNLZDCPESA-N 475.611 2.043 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@H]2CO)cc1 95906809 IWFADUYKPOSHQE-NWSQWKLXSA-N 490.557 2.370 0 1 JEAF CN1CCN(c2cnc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1 96175466 YZWITWIIFHPURC-UHFFFAOYSA-N 470.541 2.183 0 1 JEAF C[C@H](N[P@@](=O)(Oc1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OCC(C)(C)C 96928032 SLURYJXIGGSWJV-HYGHNIJWSA-N 467.402 2.471 0 1 JEAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1 104497897 UMSKSWDTJOHMBJ-OYDLWJJNSA-N 497.592 2.029 0 1 JEAF COC(=O)N1[C@H]2C3[C@@H]4N(C(=O)OC)[C@@H]5C([C@H]1C5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)C24CO 137990994 AGQNXHHKILGVSY-PSROWNOESA-N 490.556 2.423 0 1 JEAF C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc21)c1cccc(Cl)c1F 143957294 YAALCKJNOOFODD-SONRMIBWSA-N 484.919 2.190 0 1 JEAF NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1 168427315 YJEMWPRLYQSXOQ-LTCOOKNTSA-N 464.335 2.024 0 1 JEAF Cn1ncc(NC(=O)c2nc(C3CC3)c([C@H]3CCCO3)nc2Nc2cncnc2)c1C(=O)NCCF 169701783 KILCKYDWVCBAIW-MRXNPFEDSA-N 495.519 2.424 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cccnc4[nH]3)cccc12 586938070 UKWKUXMSLYIKIO-SFHVURJKSA-N 480.598 2.460 0 1 JEAF CN(C1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(F)C3)n2)C1)[C@@H]1CCOC1 653685070 WCKMPQXWTDOMJH-CQSZACIVSA-N 497.497 2.477 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@H](NC)Cc2cc(ccc2OC)C=CNC(=O)[C@@H](Cc2ccccc2)NC1=O 2356553587 HBLUGHSSFJXCOA-HSEVWJGZSA-N 492.620 2.185 0 1 JEAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 61921573 KRPAMDJISYPLOJ-IBRSFNOQSA-N 451.472 2.184 0 3 JEAF O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 9692374 AHAVCFVTEOPZSB-GOSISDBHSA-N 453.549 2.292 0 1 JEAF CC(C)n1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)cc21 13860271 DNHOZBARQJWCQC-KRWDZBQOSA-N 485.437 2.445 0 1 JEAF CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)C(C)C 14853439 DLKMHHMITXDUFJ-QIGHUWCUSA-N 497.636 2.326 0 1 JEAF biogenic NS(=O)(=O)c1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 29569138 VQWNSCMNFOXMTO-YNIBOWSTSA-N 494.613 2.261 0 1 JEAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CNC(=O)OCc2ccccc2)C1 82198049 VHPKEOHQFFZWDB-JKLQHZFJSA-N 477.602 2.222 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198672 QHOWSDCPDBCWQW-WSWWRLHASA-N 461.603 2.068 0 1 JEAF CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 82237172 BHQJKJRJVSTZJJ-JTSKRJEESA-N 484.622 2.193 0 1 JEAF COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C 95687687 KQEUCTQAEXLXLE-HYFFOGBASA-N 475.586 2.404 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)C 95822636 VCRKNKMPQDEVAF-QZMQVMSPSA-N 493.601 2.337 0 1 JEAF CCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO 95879082 COESVXAOHVRBHK-QRRACGJLSA-N 453.514 2.223 0 1 JEAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 95891731 PNACHAAVUHSKPV-SYYKKAFVSA-N 474.602 2.120 0 1 JEAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NS(C)(=O)=O)c2)c(OC)c1 169338505 HEBBDGMHRHUJRY-VOTSOKGWSA-N 472.541 2.073 0 1 JEAF in-vitro Cn1ncc(NC(=O)c2csc(-c3cnn(CC(C)(C)O)c3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205656701 XIGCVSCFDWAQJW-CPUCHLNUSA-N 477.566 2.280 0 1 JEAF CNCCn1cc(-c2ccc(F)c(C)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1 206950586 MRYHAUHEHQAMRQ-UHFFFAOYSA-N 452.538 2.072 0 1 JEAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccnc(C4CC4)c3)cn2CCN2CCC2)CC1 219765935 KNMURETUMRHPHG-UHFFFAOYSA-N 487.612 2.383 0 1 JEAF CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C=CCCNC(=O)C=C[C@H](C(C)C)NC1=O 1857743420 QYUMNZVHLBXHOT-VJBWXMMDSA-N 482.625 2.162 0 1 JEAF CC(C)CCc1ccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@](O)(CO)[C@@H](O)[C@H]3OCc3ccccc3)c2c1 2356294372 OSSNGVDDHISTRN-ZJMAKVHZSA-N 499.560 2.180 0 1 JEAF COc1ccc(-c2cc3c(=O)n(CC(=O)NC4CCN(Cc5ccccc5)CC4)ncn3n2)cc1 2960615 WETFFGUZGUZRAJ-UHFFFAOYSA-N 472.549 2.347 0 3 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 61947842 DJIXJENXBPUHIX-RZQQEMMASA-N 460.575 2.305 0 3 JEAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 787545 QEIAGPVAORLZBW-CTNGQTDRSA-N 472.586 2.414 0 1 JEAF Cc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H](N)C(=O)N2CC[C@H](F)C2)n1 14948503 CEWVNHNPAHLVTK-WBAXXEDZSA-N 450.536 2.230 0 1 JEAF COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN3CCOCC3)on1)CC2 15673798 PSNBZJUSTSQJSQ-FPOVZHCZSA-N 498.624 2.267 0 1 JEAF biogenic COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C)CC1)C(C)=O 22938252 METKAKBIYIJIEG-XMMPIXPASA-N 491.636 2.500 0 1 JEAF CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1 43014568 BVXFRYOYMGWVSD-MOPGFXCFSA-N 478.014 2.424 0 1 JEAF CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)c2ccccn2)CC1=O 72176225 ZLPJZJIBBLLPIY-AOIWGVFYSA-N 454.527 2.198 0 1 JEAF COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NCc3cccs3)c2cc1OC 82119521 ZQTJIOVBAALIGS-UHFFFAOYSA-N 472.571 2.360 0 1 JEAF OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O 84708413 GNDNCDCGBOAGFS-ZDXOVATRSA-N 479.562 2.244 0 1 JEAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCC4)cc2)CC1 95579411 RXJMEOXPHVITEA-UHFFFAOYSA-N 483.590 2.049 0 1 JEAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO)c1ccccc1F 95678311 INJNPRWYOQJIJD-FCEUIQTBSA-N 474.558 2.285 0 1 JEAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccc(C)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95837995 ACRMXICSGCOWJN-LZJOCLMNSA-N 461.584 2.235 0 1 JEAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1 95862661 IFPHIOSYEQPMRT-QZMQVMSPSA-N 491.610 2.278 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(CC2CCCC2)C1 95865760 SDNQKWNRTSREFX-HSZRJFAPSA-N 482.625 2.128 0 1 JEAF COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95888100 FVIUGJIVDURANE-RCZSKKKRSA-N 473.570 2.349 0 1 JEAF COCc1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1 112941769 PEQASWCNDKRNPZ-UHFFFAOYSA-N 453.520 2.445 0 1 JEAF CC(C)Oc1ccc(Nc2nc(=O)n(CC(N)=O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200510095 XUQJWMNWTZFCLU-UHFFFAOYSA-N 461.881 2.262 0 1 JEAF CC(C)NS(=O)(=O)c1ccc(CN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 206316823 ZTENIXPKPIBSFX-QFIPXVFZSA-N 479.553 2.263 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1 299878344 IWWWPXFJXIFSFN-BDKRGJGYSA-N 475.586 2.071 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C 473179609 XWWASDINVKNEND-WVBUVRCRSA-N 488.527 2.370 0 1 JEAF CCOC(=O)[C@]1(c2nnc3c(Cl)nccn23)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962671134 RYHBVHPQEXNIPS-XZOQPEGZSA-N 480.912 2.231 0 1 JEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)(F)F)n2)C[C@H]1c1ccccc1F 1772586124 IPGJQGGLNODRMX-HNNXBMFYSA-N 476.452 2.442 0 1 JEAF CC1(C)[C@]2(C(=O)NC[C@H]3CN(c4ccc(N5CC6(COC6)C5)c(F)c4)C(=O)O3)CC[C@@]1(C)C(=O)O2 1772599622 UBWOSCBDVDZMHJ-GVHPLLPZSA-N 487.528 2.226 0 1 JEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)F)n2)C[C@H]1c1ccc(F)cc1 1772610177 XUJWZSIBPVKFRW-HNNXBMFYSA-N 458.462 2.361 0 1 JEAF COc1ccc(S(=O)(=O)CCNC(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)cc1 1857545697 VHVYAUSXFDGZTK-UHFFFAOYSA-N 494.616 2.252 0 1 JEAF Cc1noc(C)c1S(=O)(=O)N[C@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356299072 VCKPIBJURQCRPA-LPHOPBHVSA-N 498.552 2.182 0 1 JEAF C[C@H](C=CC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356871259 XZDJHXFLHVJPMG-VHUZIYNXSA-N 463.615 2.341 0 1 JEAF Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2 13151229 ODCUCSJBRHGYIA-UUWRZZSWSA-N 487.578 2.359 0 3 JEAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O)C(=O)[C@]31C 15957795 GEFJLMCTXLRSRL-DDVPAQIKSA-N 470.526 2.216 0 1 JEAF biogenic CCOC(=O)C[C@@H](NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCC)nc1 26404926 OFJIPVDCRZNLMC-GOSISDBHSA-N 455.515 2.294 0 1 JEAF 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JEAF in-vitro O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O)c(=O)[nH]1 96928947 HUAMLKURDATAHW-VNSJUHMKSA-N 486.524 2.165 0 1 JEAF CN1CCN(C(=O)C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)CC1=O 101693177 LZAIGCZEEXVVAC-HDICACEKSA-N 492.580 2.063 0 1 JEAF C[C@@H]1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O 103240906 XAMUUSXIEMJRLI-LLVKDONJSA-N 465.373 2.361 0 1 JEAF Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCCC4)cc3)nc(NC3CC3)c2c1=O 115625149 GLFQMOCNNSBIFD-UHFFFAOYSA-N 453.568 2.439 0 1 JEAF Cc1nn(C(F)F)cc1S(=O)(=O)Nc1c(N2CCC(Cc3ccccc3)CC2)c(=O)c1=O 299852077 MYZIUSKJIHVRIO-UHFFFAOYSA-N 464.494 2.443 0 1 JEAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccc(OCc4cn5ccccc5n4)cc3)N2C(=O)[C@@H]2CCCN12 963201438 GNHUNFZZKJGCPU-HFMPRLQTSA-N 468.517 2.484 0 1 JEAF CCOC(=O)CCCCN1C[C@@]2(N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@@H]2CCCN2C1=O 963510345 PYLRVEIIVLEVKS-WVMBUTMQSA-N 459.543 2.128 0 1 JEAF Cc1cnc([C@H]2CN(c3cnc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1 1772639185 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COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H]1C 95868062 HLZNZOORYNMGAS-FIKGOQFSSA-N 478.590 2.196 0 1 JEAF COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCCCC4)CC[C@H]32)cc1 95887081 LFKOFJMZKCAIMA-ZDFPQIBNSA-N 461.559 2.239 0 1 JEAF O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO 95904728 QVAFTGDFIPFDRJ-RYGJVYDSSA-N 451.520 2.224 0 1 JEAF C[C@H](N[P@](=O)(Oc1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OCC(C)(C)C 96928033 SLURYJXIGGSWJV-SWQFXDATSA-N 467.402 2.471 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(CN5CCOCC5)s4)nc23)N1 144887188 OYOCDZLFPKERPX-MFOYZWKCSA-N 465.539 2.045 0 1 JEAF C=[S@](N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3ccc(F)cc32)n1 169694627 JCKTXKJJRSYCSD-FZAOIFNZSA-N 461.567 2.047 0 1 JEAF CO[C@]1(C)C[C@@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cncc4F)sc3N)cnn2C)C1 169699487 LFCBFVWYQIEPJT-WIUDPPPLSA-N 492.556 2.384 0 1 JEAF O=C(c1ccc(Cl)cc1)C1CCN([C@H]2CCN(Cc3nc(=O)c4c([nH]3)CCOC4)C2=O)CC1 207771960 LJLQEWDFIMKBSL-FQEVSTJZSA-N 470.957 2.192 0 1 JEAF O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1nc2ccccc2[nH]1 299823510 DUIRBXPVLFRKAL-FZMZJTMJSA-N 450.293 2.277 0 1 JEAF CN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(=Nc5cnn(C)c5)[nH]c4cn3)nc2)CC1 1857762150 PMSDVXVWWVNOSY-UHFFFAOYSA-N 485.600 2.414 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(S(C)(=O)=O)CC1 95664481 DBTKNLZAYUVKAU-FQEVSTJZSA-N 484.578 2.054 0 1 JEAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95847225 LUEPMRNQGZCFGP-PZPWOCDFSA-N 470.526 2.499 0 1 JEAF O=c1[nH]c(CSc2nc3cc(-c4ccc(Br)cc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1 103288899 RXYRFKXESXMFOG-UHFFFAOYSA-N 481.719 2.169 0 1 JEAF CCn1cnc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)c1 149135048 VGPFSSURZJROQU-KRWDZBQOSA-N 498.632 2.482 0 1 JEAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5 299839755 TWHOEFFOOYPJNA-FZYDWYOPSA-N 488.584 2.471 0 1 JEAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1Br 586979959 LFSPCBYRVZOPJH-UHFFFAOYSA-N 456.322 2.135 0 1 JEAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc3ccccc3cc2[nH]1 587227595 YNDQKPVOOYUPMK-ZOCZFRKYSA-N 494.596 2.209 0 1 JEAF CCC1([C@@]2(C)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)COC1 961955803 WILFMXAVPGUWFM-JCYRPKCISA-N 479.577 2.020 0 1 JEAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)O)C1CCCCC1 13780843 CJKKHYGCZDXTCF-FXAWDEMLSA-N 451.951 2.318 0 1 JEAF O=C(c1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 28653083 CUKPTMJXXTVPSU-IBGZPJMESA-N 450.474 2.405 0 1 JEAF OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C5CCC(CC5)[C@H]4c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 31490691 QCIKUTXSFDIBHH-ZYGQLNLVSA-N 485.972 2.476 0 1 JEAF C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccn2)s1 40914489 IPSHVCFQVNADNZ-NSHDSACASA-N 452.462 2.241 0 1 JEAF COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2 45291025 CLZGVQMOEWULAZ-XSEFMFLKSA-N 473.522 2.430 0 1 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C 82235192 MLSQJQFCBIMSOL-QIJUGHKUSA-N 490.670 2.454 0 1 JEAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82236996 XXDCHGXEJULWMJ-IBGZPJMESA-N 450.967 2.132 0 1 JEAF C[C@H]1CCCC[C@@H]1N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)OC(C)(C)C 95603922 CSBWMHOCLXBLJJ-ZOJFBHTKSA-N 458.640 2.122 0 1 JEAF COc1cccc(-c2cn(CC[C@@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)[C@H](CO)O3)nn2)c1 95677549 LQIYJTVMCFCXBS-SSPYTLHUSA-N 486.594 2.372 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95730854 PQYRKZJHUJLFNK-XFQAVAEZSA-N 459.518 2.213 0 1 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95850303 DCTUMTORVFHGKV-GSHUGGBRSA-N 474.602 2.234 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 95889121 WLLMLOSTZXXUJY-RCZSKKKRSA-N 474.602 2.264 0 1 JEAF 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CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1 43068063 HRGYHCLHXQJDHS-UHFFFAOYSA-N 494.556 2.485 0 1 JEAF CCOCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 84587972 RNJLQFONCHBSIZ-LRHNDGHRSA-N 459.572 2.025 0 1 JEAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)CC5CC5)C[C@@H]34)cc2)cc1 95795081 UXHPJSJBAOCQQE-PPJWLVRDSA-N 461.562 2.353 0 1 JEAF Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCC4CCCCC4)CC[C@H]32)cc1 95885706 SAYNGBVDCYLSDA-JSRBNTPPSA-N 494.654 2.380 0 1 JEAF O=C(NC1CCCCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 95906434 VQUMIWADEAIOKY-RLLQIKCJSA-N 457.568 2.035 0 1 JEAF Nc1ncc(-c2cccc(-c3cnn(CC(=O)O)c3)c2)nc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101503587 IERPKLDKOLPHCD-BNNPLGAASA-N 488.548 2.343 0 1 JEAF O=S(=O)(N[C@H]1CC[C@H](NS(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2 102026223 STNNXSAIRWJEPA-OKILXGFUSA-N 488.534 2.304 0 1 JEAF CC1(C)[C@H](O)C[C@H]2[C@@]1(O)[C@@H](O)C[C@]13C[C@@](C)(O)[C@@H](CC[C@@H]1[C@@]2(C)O)[C@H]3OC(=O)C1CCCCC1 169373002 OHTMTBZXUAHCHO-CRQDXFEISA-N 480.642 2.300 0 1 JEAF CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@H]3CC[C@H]4[C@@H](OC(=O)c5ccccc5)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O 253683889 ILFZIIZVYOINKM-SONCSWBJSA-N 474.594 2.033 0 1 JEAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 299883556 RNLMNZGYQITUQW-NKRSRWBGSA-N 454.571 2.232 0 1 JEAF CCCCOc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br 587222532 YXYXFPDFZFXFLK-RYUDHWBXSA-N 485.335 2.328 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCOCC3)c2)cn1)c1ccc2nccn2c1 1772612400 TZGKNGWBHVWRNA-UHFFFAOYSA-N 477.546 2.329 0 1 JEAF CS(=O)(=O)C[C@H](NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1 1772614193 KCKMSWQMOOGRQJ-AWEZNQCLSA-N 458.418 2.234 0 1 JEAF C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)c(C(F)(F)F)c2)C1=O 1857601843 GRZOUCPYVZOEBU-SFHVURJKSA-N 473.404 2.142 0 1 JEAF COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c(OC)c1 8603600 UAVPJBYBBBZXSU-CQSZACIVSA-N 475.523 2.188 0 3 JEAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1 95880188 CZVPMRDNYNOPGF-AIIMPHFFSA-N 473.529 2.057 0 3 JEAF CC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccc(N(C)C)cc3)CC[C@H]2CC(=O)O)CC1 12481064 GDCMBACGSSWOLO-VXKWHMMOSA-N 458.603 2.250 0 1 JEAF biogenic CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13762511 ARQVSCNROQWZDA-BBWFWOEESA-N 470.492 2.099 0 1 JEAF COc1cc([C@H]2c3cc4c(cc3[C@@H](NCCN(C)C)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 22026832 PGHGGOHEWBODPG-FBAPQVDSSA-N 470.522 2.265 0 1 JEAF COC(=O)[C@H](N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1)C(C)C 38191983 MWYOTFYZEYNJJL-WDYYYKGMSA-N 493.453 2.290 0 1 JEAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82236997 XXDCHGXEJULWMJ-LJQANCHMSA-N 450.967 2.132 0 1 JEAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCCc1ccccc1 84654167 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450.528 2.072 0 1 JEAF O[C@]12CO[C@@H](c3cc4c(cc3Br)OCO4)[C@H]1CO[C@]2(O)c1ccc2c(c1)OCO2 2356682035 DKLMKYXMXBXNQQ-KFTCGEBBSA-N 465.252 2.201 0 1 JEAF O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1 13177638 IEXBFZKQQYNEHO-UHFFFAOYSA-N 469.313 2.421 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 95677289 SBFIZHFYYISGJV-HBGVWJBISA-N 450.532 2.141 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95702552 FFVZECVPVNUGRI-IXFSTUDKSA-N 482.581 2.249 0 1 JEAF CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@@H](OC(=O)c5ccccc5)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O 253683868 ILFZIIZVYOINKM-FIRYSDBDSA-N 474.594 2.033 0 1 JEAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)O2 587408090 DZWVELLQJLPOPW-HSZRJFAPSA-N 474.535 2.324 0 1 JEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)C[C@@H]1c1cccc(F)c1F 1772625851 ZCCOGQWRXQUWDB-QGZVFWFLSA-N 454.474 2.109 0 1 JEAF Cc1cc(C(=O)N[C@@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)nn1C 2356298791 BKJBFQMOUUNXHC-QFBILLFUSA-N 461.513 2.070 0 1 JEAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 777401 DBPCQXXXGYQHSD-ZEQRLZLVSA-N 478.593 2.165 0 1 JEAF CC(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(N)=O 28702217 NPXJSJNUNMUAIS-VABKMULXSA-N 488.604 2.195 0 1 JEAF COC(=O)CCCNC(=O)[C@@H]1[C@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)CC(C)(C)C 33604628 LSMHPKGCXRCICK-NQIIRXRSSA-N 476.574 2.292 0 1 JEAF biogenic CC[C@H](COC)Nc1nc(N2CCCN(C(=O)COC)CC2)nc2cc(OC)c(OC)cc12 82118915 FHXADDVOJSFHJK-MRXNPFEDSA-N 461.563 2.169 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)CC1CCOCC1 95700807 DWFBZOXTTZRRKF-BSRJHKFKSA-N 469.586 2.117 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccccc1 95821742 FPTGZRBRZNZGFM-IECBHUPTSA-N 489.638 2.339 0 1 JEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)c(Cl)c3)nc(N3CC[C@H](CO)C3)c2c1=O 115624696 JSHGLGUZIUXOHC-HNNXBMFYSA-N 455.946 2.304 0 1 JEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C(F)F)CCC3)cc1 206124322 NAKDEPKSRUKKMY-IFPLKCGESA-N 450.478 2.227 0 1 JEAF [C-]#[N+]c1c(C)c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc(C)c1F 1772641050 QYAGKPBZLUVXHN-UYAOXDASSA-N 476.516 2.191 0 1 JEAF CC[C@@H](C)[C@@H](N[C@@H](C)C(F)F)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911579560 OSRSLXKXTGQYBB-URPJTMKHSA-N 491.583 2.273 0 1 JEAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCC[C@@H]3CO)[C@H](O)CC[C@@H]2[C@]1(C)CO 2356343668 RVKISTJELODJEX-XMGUHBHNSA-N 454.608 2.049 0 1 JEAF C[C@H](OC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1)C(=O)NCCN1CCOCC1 2356862591 AFCPQFFALKOXIZ-KRWDZBQOSA-N 471.537 2.395 0 1 JEAF CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1 15935513 IJPAQFKJXODMEB-UHFFFAOYSA-N 487.557 2.436 0 3 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl 14680915 PSCSRVBGZZBKIW-TWKXTRPBSA-N 482.957 2.100 0 1 JEAF endogenous,in-man COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2 28949873 GYCOZFHSVQYDLZ-DBXWQHBBSA-N 478.622 2.479 0 1 JEAF CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(C)C)CC3 82201180 UEZOOFMWWVMZTM-QGZVFWFLSA-N 471.602 2.464 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccccc1 95826541 FPTGZRBRZNZGFM-KHCICDEESA-N 489.638 2.339 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F 95901965 QSBPACLFOOFXHF-PFSLXQJOSA-N 472.460 2.115 0 1 JEAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@@H](O)[C@@H](CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C 169290423 UNBZAUBSKHTVIH-RWUKKBFXSA-N 482.658 2.355 0 1 JEAF COc1ccccc1N1CCN(CCCON2C(=O)[C@@H]3[C@@H]4C(=O)C[C@@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 169370865 VARSBEQERZZGBX-QJHLOFPWSA-N 469.582 2.375 0 1 JEAF CC(C)C(=O)c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@@H](C)N(O)[C@@H]12 238771937 KKKXNFWTLBZDAQ-ZGWKEAHDSA-N 488.500 2.385 0 1 JEAF CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)C2)n1 584905269 LVIYMOOJJGCMCP-KRWDZBQOSA-N 479.507 2.770 0 1 JEAF in-vitro CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)NS(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587667690 QCTFJFLVYCHXJD-AWEZNQCLSA-N 458.540 2.193 0 1 JEAF C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nn(-c4ccc(F)cc4)c(=S)s3)O[C@H](C)[C@@H]12 618014909 NBWPGAYTLFUEFZ-WCHKGIOSSA-N 469.589 2.011 0 1 JEAF CC(C)(C)OC(=O)CN1CC[C@]2(C[C@H]1C(=O)O)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21 962662704 IYGFLRIWVXOCGH-CNVLFFCLSA-N 483.565 2.419 0 1 JEAF COC(=O)c1nc(N)sc1[C@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963489920 IUKWOJSGRDYRLS-NPMXOYFQSA-N 469.519 2.425 0 1 JEAF CC(=O)[C@@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C 2356599603 GQDQWQRPCUUAFD-ZOFZDPPZSA-N 485.577 2.091 0 1 JEAF COc1cc(C=C(Cc2ccccc2)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@H]3CC=C[C@@]2(O)O3)ccc1O 2356779476 SWTVQNHDEMIVOS-NYZPJPFGSA-N 496.512 2.279 0 1 JEAF Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3F)cc2c(=O)[nH]1 13724748 RQAICJOIQDIWAH-INIZCTEOSA-N 488.447 2.194 0 1 JEAF COc1cc(OC[C@H](O)CN2CCN(c3ccccc3NC(C)=O)CC2)cc(OC)c1OC 26743824 LTJYZWQQRYXGOE-GOSISDBHSA-N 459.543 2.233 0 1 JEAF NC(=O)c1cc(C(=O)N2CCc3cc(-n4ccccc4=O)ccc32)n(-c2ccc3onc(N)c3c2)n1 28959583 UQHLDZFSQPJXIW-UHFFFAOYSA-N 481.472 2.048 0 1 JEAF CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCCOC)c1=O 43120357 AKVYMVYDFPHFKS-UHFFFAOYSA-N 493.520 2.333 0 1 JEAF CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(Cl)c(=O)[nH]1 73166495 HVJOKVUJWQTZFF-UHFFFAOYSA-N 454.980 2.378 0 1 JEAF in-vitro O=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO 95906430 VQUMIWADEAIOKY-DFQSSKMNSA-N 457.568 2.035 0 1 JEAF C[C@H](NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101557856 OVEWVTVJIZIPJT-RJJVWVDVSA-N 478.611 2.124 0 1 JEAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)C(=O)N1CCOCC1 118396204 VLFSZVZHXCUVBY-GOSISDBHSA-N 456.453 2.146 0 1 JEAF CC[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc2c(c1)OCCO2 145104181 WCDQIBFAYOHRGI-HVVQPJKBSA-N 476.497 2.213 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(c5cccc(O)c5)C(=O)[C@H]43)[C@H]2C(=O)N1c1cccc(O)c1 169300907 QFYHQOVFUCVDIL-JUAQWZRASA-N 456.454 2.071 0 1 JEAF N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)/C=C/c3ccco3)[C@@H](COC(=O)/C=C/c3ccco3)O[C@H]12 169330064 QNMZDHPBFPGVEG-GAWWWBCQSA-N 465.418 2.089 0 1 JEAF CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 504051790 KPZZHNGDVHDUTQ-CZAAIQMYSA-N 494.548 2.006 0 1 JEAF biogenic COc1nc(N)nc(N2CCOCC2)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587775719 UDWOWFDBYRBJGJ-MGPLVRAMSA-N 452.328 2.429 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1C(C)(C)CN(C)C 961952328 PYPMCJYHFQYQBG-HJOGWXRNSA-N 480.609 2.007 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)cc4C)C[C@@H]3CO2)c1C 1772621324 AVPSFGWNHXBFAB-WIYYLYMNSA-N 476.516 2.191 0 1 JEAF O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc12 1772656709 QUUFDJZHDLIECK-UHFFFAOYSA-N 465.510 2.165 0 1 JEAF COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2ccccc2)cc1 1857582251 NQZOJXGMQPORJH-QHCPKHFHSA-N 481.574 2.364 0 1 JEAF C[C@@]12CC[C@H](O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12 2356454109 YXVVBZMPFWHCQW-NCWIQTQLSA-N 450.572 2.473 0 1 JEAF CCOC1=C(c2ccc(O)cc2)[C@@](Cc2ccc(O)c(C[C@H](O)C(C)(C)O)c2)(C(=O)OC)OC1=O 2356717403 QUSUCMRGJBZSBW-FNZWTVRRSA-N 486.517 2.231 0 1 JEAF CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCOCC1)C2 95566505 VBKQXOFAGGSRCC-CJAUYULYSA-N 470.522 2.240 0 3 JEAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)[C@@H](N)C(C)C)CC2)CC1 13440001 USQJXBGHAMZWMX-QFIPXVFZSA-N 480.053 2.347 0 1 JEAF CC(C)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C)C(=O)O 15968907 WPMOEVMARARLFO-KHODDQBWSA-N 488.544 2.368 0 1 JEAF biogenic COc1cc2nc(N3CCN(C(=O)[C@H]4CCOc5ccccc5O4)CC3)nc(N)c2cc1OC 27651944 COBCQWZIQJMHAX-LJQANCHMSA-N 465.510 2.108 0 1 JEAF O=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)s1 43013820 AUIIGMITYOISJV-UHFFFAOYSA-N 482.031 2.419 0 1 JEAF COCc1cc(C[C@@H]2CNCC[C@@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1 50714512 HIGKQRSCOGRDHO-QZTJIDSGSA-N 467.570 2.486 0 1 JEAF biogenic CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC 82236248 NJFTXBTVNLXGIX-VXKWHMMOSA-N 490.670 2.456 0 1 JEAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)C1CCC1 95666024 CNTUTNWFCNZCEY-LBVMUVSTSA-N 467.541 2.471 0 1 JEAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1 95675415 NLJLXKOEVYKMMF-HLAWJBBLSA-N 450.532 2.141 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(-c3ccncc3)cc2C1=O 95699905 XJFPYXIDHKEXHL-YDIMBITNSA-N 489.576 2.460 0 1 JEAF COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)NC[C@@H]4CCCO4)C3=N2)cc1OC 96131693 VTIVDPDRTVFXRL-JOQOYGCGSA-N 454.449 2.477 0 1 JEAF O=C(O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1 96271560 FJUJZGZXOCKUHP-NRFANRHFSA-N 493.520 2.446 0 1 JEAF Nc1nc([C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ncc[nH]4)nc3)cnc12 103145855 ORFHOOYRQSXWRQ-PHZGNYQRSA-N 481.524 2.433 0 1 JEAF CCS(=O)(=O)[C@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103182440 OQNDNBLBRDHGBY-AWEZNQCLSA-N 469.463 2.279 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(-c4nnn[nH]4)cc3)nc2n1 142706062 FORKQCXVRMTRNW-HOTGVXAUSA-N 473.541 2.322 0 1 JEAF CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O 169294195 RYALUUUTOTWBTP-UQTXJCNBSA-N 488.581 2.200 0 1 JEAF CC(C)(Oc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O)C(N)=O 209697911 FJVHPSWCAREAHC-QGZVFWFLSA-N 463.490 2.328 0 1 JEAF COc1cc(C)cc2cc(-c3c(CNC(C)=O)c(CN4CCNC(=O)C4)n4ncnc(N)c34)sc12 217847535 MZDGOELKRMAQFI-UHFFFAOYSA-N 493.593 2.078 0 1 JEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ncccn5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 253637180 FHOAIIUVJNMYMA-XJKRFLSHSA-N 478.593 2.354 0 1 JEAF CO[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O 1772648527 BESHBYBBAJBMPC-GIDFYXQGSA-N 492.952 2.127 0 1 JEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(O)c(C(=O)O)c2)o1 1857613528 KQFXPMDLKBVKFX-OAHLLOKOSA-N 461.471 2.198 0 1 JEAF CC(=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@@H]1O)CC[C@@H](O)C(C)(C)O 2356428874 ARJSGSALIJXTLS-CZSZKKDXSA-N 463.571 2.033 0 1 JEAF C[C@@H](C=C[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO 2356786536 AVQGJLHNQFQHQR-DVTHIDRUSA-N 480.686 2.490 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc2ncc(Br)cc2C1=O 61922112 IXUVZJKEHCKOLX-VCBZYWHSSA-N 491.386 2.160 0 3 JEAF CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(NC(=O)Cc4ccccc4)n3)c(F)c2)C(=O)O1 28109764 FFEFMQGHNHUSNF-KRWDZBQOSA-N 452.446 2.049 0 1 JEAF CC(=O)Oc1cc(O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc2c1 40918547 YLTZBZKQLUKUJJ-ACESQOTJSA-N 460.435 2.295 0 1 JEAF O=C(N[C@H]1CCN(C[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccco1 45367625 QMMHLFBJFDIZMZ-FCHUYYIVSA-N 483.590 2.336 0 1 JEAF COc1cc(CC[C@H](OCO)[C@@H]2CC[C@@H](O)[C@@H](Cc3cc(OC)c(O)c(OC)c3)[C@@H]2O)ccc1O 85595669 UGXSOWISUWYQIM-UQPHHGQPSA-N 492.565 2.382 0 1 JEAF biogenic,in-vitro COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95730863 PQYRKZJHUJLFNK-CKJXQJPGSA-N 459.518 2.213 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2cn(nn2)CCCC1=O 95810387 VTXUSJLMEZRIOV-LLGFUMIMSA-N 476.553 2.106 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)C 95845709 XNSONGOOZVNCQJ-FVJLSDCUSA-N 461.584 2.269 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)C 95846130 XNSONGOOZVNCQJ-CBGDNZLLSA-N 461.584 2.269 0 1 JEAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2 95849951 ITPCCQBPFPEMTD-CBGDNZLLSA-N 477.606 2.486 0 1 JEAF COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4Cc5ccccc5C4)N[C@@H]32)c1 95881477 CTULAYPPZYFJRD-LJCOXQHRSA-N 471.557 2.059 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2 95888738 AMSSWJQUQURQDM-FJIJXJHWSA-N 495.576 2.401 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1 95905843 HZEWEHMDAQFUFP-HYVJGQCMSA-N 490.557 2.370 0 1 JEAF COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 100994153 OLLUCAONWRRCBA-NHEZYTHKSA-N 481.593 2.488 0 1 JEAF COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cnc5c(c4)OCCO5)CC3)c2n1 101459063 WOGGPRMRZBMKOI-ONEIWYMKSA-N 465.510 2.207 0 1 JEAF CC(C)Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)(C)O 169701759 PWFYNEAJXLVQMG-UHFFFAOYSA-N 493.572 2.493 0 1 JEAF CC1=CCC[C@@H]2[C@@]1(C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)CC[C@H](C)[C@@]2(C)CCC1=CC(=O)OC1 238776310 HXIWGPICAFPUEN-YFCRTGJWSA-N 464.555 2.011 0 1 JEAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C1 299886774 XTIJSXJTSFGAIP-CQOQZXRMSA-N 493.608 2.311 0 1 JEAF CC(C)(C)OC(=O)N(Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C[C@H]1CCCO1 587197680 SJMHKBGOYKFCDE-LJQANCHMSA-N 487.601 2.229 0 1 JEAF O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C2CCOCC2)CC1 1772575527 ZKLIHPOOFUHXRM-UHFFFAOYSA-N 458.526 2.353 0 1 JEAF FC(F)(F)c1cc(Br)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 1772611677 NVKSPLMJOBBCPQ-UHFFFAOYSA-N 475.269 2.388 0 1 JEAF COc1ccccc1N1CCN(C[C@H](O)COc2c(OC)ccc3c2CO[C@@H](C)C3=O)CC1 1857567577 PQVABFDPXSNCOI-ROUUACIJSA-N 456.539 2.367 0 1 JEAF CCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)cc3)c2n1 1857638599 QMQTZRFPTKPEII-UHFFFAOYSA-N 460.991 2.435 0 1 JEAF CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](CCC(Cl)=CCC=C1CO)O[C@@H]2[C@H](O)C=C(C)CC(=O)O 2356714814 KQAVQMQEPIWDEG-ISKJSYKVSA-N 486.945 2.385 0 1 JEAF COc1ccc([C@@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)cc1O 2356778021 KDMGQPNVTKUNHV-PQVVKJAFSA-N 482.441 2.363 0 1 JEAF COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCN(Cc4ccccc4)CC3)CC[C@@H]2O)cc1 2356874892 ZWGHJOHHIDVHBY-KKUQBAQOSA-N 467.610 2.428 0 1 JEAF CC(C)[C@@H](C(=O)Nc1ccccc1C(=O)O)N(C)C(=O)CNC(=O)c1ccccc1N(C)C 14829743 DGRWNZJELMBHCI-NRFANRHFSA-N 454.527 2.302 0 1 JEAF biogenic COc1nc2ccc(COc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2nc1OC 17249042 QBKWTOQVYHOPMC-KRWDZBQOSA-N 469.450 2.274 0 1 JEAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1 26657037 FUPVQKDKIXJWIU-AWEZNQCLSA-N 463.972 2.313 0 1 JEAF CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27307441 JQOFUZAKCVQZTH-CIEVZJJWSA-N 498.709 2.122 0 1 JEAF COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN)n4)c3n2)cc(OC)c1OC 36348647 JYWIBQWNQFPUGO-UHFFFAOYSA-N 463.498 2.273 0 1 JEAF Cc1cc(CN2CCN(c3c(Cl)cnc4nc(N5CCN(Cn6cccn6)CC5)[nH]c34)CC2)no1 49055237 GROSWGMOLRNWTL-UHFFFAOYSA-N 497.007 2.206 0 1 JEAF CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O 73161431 YCFXVRPRVAOADN-BJKOFHAPSA-N 494.636 2.072 0 1 JEAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5C[C@H](O)[C@H](O)[C@H](CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C 95553376 UNBZAUBSKHTVIH-GWHVIZPNSA-N 482.658 2.355 0 1 JEAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95691769 LUHNOTAECPFVLC-JKSBSHDWSA-N 483.569 2.472 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1 95702612 MTDZHLXXPWNADT-GLDPYIMESA-N 489.576 2.460 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@@H]1CO2 95891475 PPCLRAZUBKQSDP-SLYNCCJLSA-N 459.543 2.101 0 1 JEAF COC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4cccc(OC)c4)ccc3O[C@H]2[C@H](CO)O1 95901304 XGRVZSSSNYUCOS-LAKFJOCUSA-N 463.508 2.054 0 1 JEAF C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\[C@H](O)[C@H](O)CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 101644250 JIGPCDTWTJZFFF-FLEVLNCLSA-N 455.573 2.025 0 1 JEAF O=C(NC1CCN(C(=O)c2ccccn2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 140172496 IOEAJLBLWIKTLE-UHFFFAOYSA-N 490.539 2.288 0 1 JEAF CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O 143513628 YWHDHVUZZPMSQD-UHFFFAOYSA-N 463.947 2.343 0 1 JEAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H]1O 202795046 IDVXTFYPPUNLDO-PVXIVEMSSA-N 469.308 2.010 0 1 JEAF CC(C)C(=O)c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@@H](C)N[C@@H]12 238744978 FDESYNZCSDCHOM-NOWSOLKISA-N 472.501 2.283 0 1 JEAF CC(C)[C@@]1(n2cc(CNC(=O)c3cc(O)cc(O)c3)nn2)Oc2cc3oc(=O)ccc3cc2C1=O 473090187 VMRQGJWNUAUPQE-XMMPIXPASA-N 476.445 2.310 0 1 JEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccc(O)cn1 587409740 JIBCCTIEQKJYLR-UPVQGACJSA-N 494.529 2.180 0 1 JEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](C(=O)O)(c2ccccc2)N1 963701794 JCIMULNZLJLFSY-MCEYFSPLSA-N 460.486 2.047 0 1 JEAF COc1cc2c(cc1OC[C@H](O)CN1CCN(c3ccccc3OC)CC1)CO[C@H](C)C2=O 1857591642 OJCXGWWREDEZIB-IEBWSBKVSA-N 456.539 2.367 0 1 JEAF Cc1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 756130 KTGFHCGSDFUHQU-LOSJGSFVSA-N 492.620 2.474 0 1 JEAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O 14964042 RBLGKKZTMVKMNE-XIGKFDRGSA-N 498.653 2.445 0 1 JEAF C[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O 28377452 HEXLPALBHRZUKM-NBCNXNJRSA-N 471.529 2.245 0 1 JEAF O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 40874906 XTWIHJARHCYNFX-FQEVSTJZSA-N 461.522 2.004 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95714408 AWGQNBHRTDJZPM-SELNLUPBSA-N 493.670 2.433 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CC1 95726161 UUVXFWGYFWUHDE-JKSBSHDWSA-N 473.595 2.386 0 1 JEAF COc1ccc(CN2CC3(C2)CN(C(=O)CN(C)C)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 95865737 WNDAWMYOEXWEEQ-HSZRJFAPSA-N 478.593 2.376 0 1 JEAF COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)N(C(=O)C3CCC3)[C@@H]21 95881377 YUIRHGYVZCXVPY-MHOPESGUSA-N 491.588 2.483 0 1 JEAF O=C(O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1 95887753 WUYMKGAOXGWOLL-VHHKXPHXSA-N 477.535 2.252 0 1 JEAF CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95888949 IBXZAUSKNMVPAH-QKYXUNIQSA-N 478.498 2.482 0 1 JEAF CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCCC3)CC[C@@H]21 95892752 VOOHCFNIWPJMMM-LMNJBCLMSA-N 479.599 2.278 0 1 JEAF CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1 204875545 IMXJHHQPHUBYBA-UHFFFAOYSA-N 467.349 2.209 0 1 JEAF in-vitro COc1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)cc1 205885409 WYDCMVXKNPFTKH-SFHVURJKSA-N 478.596 2.000 0 1 JEAF CC(C)Oc1cc2c(-c3cc(N4CCN([C@@H]5CCS(=O)(=O)C5)CC4)ncn3)n[nH]c2cc1F 225565659 IJROUGFFEKCLJU-OAHLLOKOSA-N 474.562 2.255 0 1 JEAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(S(N)(=O)=O)c3)cc2[nH]1 230574405 IZJNTXFWJNCGNB-HSZRJFAPSA-N 493.501 2.242 0 1 JEAF COc1cc2c(cc1OC)[C@]13CCN(C)/C=C(/[C@H](C)O)[C@H](CC1=O)[C@@H](COC(C)=O)[C@@H]3N2C(C)=O 238746013 CBMRXUBLKLUUQW-TYQONQPISA-N 486.565 2.045 0 1 JEAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4cccc(Cl)c4F)CC1)[C@@H](C3)C2 1772646636 VTDHXQYEKOLKPR-UDKJKFEDSA-N 483.993 2.334 0 1 JEAF S=C(NCCN1CCOCC1)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1 2356298582 MGOYJTQYRXBMFM-PVHODMMVSA-N 499.769 2.448 0 1 JEAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2ccc3c(c2)OCO3)C[C@H]1O 2356452751 CEWWKQVFVIVYFK-MYDTUXCISA-N 463.534 2.475 0 1 JEAF CC(=O)OC[C@H]1O[C@H](O[C@@H]2OC=C(C)[C@@H]3CC[C@H](C)[C@@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356771388 WRILMBKQMSIVJG-DLXNNNTJSA-N 498.525 2.009 0 1 JEAF CCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)NCCCOC)CC3)c(=O)c2cc1OCC 4003888 UGZXEPWCTNRJAS-UHFFFAOYSA-N 461.559 2.446 0 3 JEAF CCOC(=O)CO[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26748568 WRNCLQKVQCFBJY-FROAJHJGSA-N 466.383 2.082 0 1 JEAF C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 34892441 ZNGRROXWWVADQO-MTNOOBJLSA-N 454.662 2.439 0 1 JEAF COc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)no2)cc1S(=O)(=O)N1CCCC1 71928034 FYGRGXFMJVGPSA-UHFFFAOYSA-N 497.577 2.492 0 1 JEAF CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CC1)CC3 82196422 ISVBSNPYCGAPPU-AWEZNQCLSA-N 451.527 2.442 0 1 JEAF COC(=O)Cn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](C(C)C)N2 82206455 PPVJLKDBKPBDTK-CQSZACIVSA-N 456.421 2.144 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95730513 GOVSZGQIERTMRS-LLGFUMIMSA-N 466.600 2.127 0 1 JEAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95832743 GWFBEMQSOCTAIO-PNCHPQGNSA-N 475.611 2.164 0 1 JEAF CC(C)c1ccc(CO[C@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 96169082 HEHPEMPIIGZAPY-YOEDQDSCSA-N 483.569 2.111 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 149611271 XWCZQRUALJBHHW-UHFFFAOYSA-N 453.524 2.123 0 1 JEAF CNS(=O)(=O)Nc1ccnc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1 169345269 MGQRMXXEZZEACZ-UHFFFAOYSA-N 460.512 2.332 0 1 JEAF NCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 169346891 RBDZECKGFOVRHO-UHFFFAOYSA-N 486.638 2.254 0 1 JEAF CN(C)CCNC(=O)c1cc([C@@H]2c3ccc4cccnc4c3NS(=O)(=O)N2C)ccc1F 201627022 KQXJVTVHGQZIEG-OAQYLSRUSA-N 457.531 2.357 0 1 JEAF Cc1ccnc2c1CCN[C@]21C=C(CO)O[C@@H](CN(Cc2cccnc2)Cc2cccnc2)C1=O 963071761 KZVKOLIZAIYOLK-RPLLCQBOSA-N 471.561 2.068 0 1 JEAF CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c(C)nc3ccccc3c2=O)cc1 1772594411 ZXBMQWSCGROWJY-UHFFFAOYSA-N 471.539 2.132 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cnccc4C(F)(F)F)[C@H](O)[C@H]3O2)cc1 2356290440 SGKOUKZEDFQBFY-YCSIXTNKSA-N 495.498 2.191 0 1 JEAF 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467.566 2.025 0 1 JEAF CC1(C)S[C@@H]2[C@@H](Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3)C(=O)N2[C@H]1C(=O)O 27523644 RFKZNYLVMBCSJO-GMXVVIOVSA-O 455.771 2.246 0 1 JEAF Cc1c(CNc2ccc(Cl)c(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)ccc2nc(N)nc(N)c12 27525172 SGUMXALIXOMJSH-HNNXBMFYSA-N 472.889 2.026 0 1 JEAF CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)N)CC2)cc1 33974949 MSTBTADMALYDMR-HSZRJFAPSA-N 494.596 2.358 0 1 JEAF NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccc(O)cc1 36376748 OZYAXRAYTJEYCW-UEQSERJNSA-N 478.593 2.027 0 1 JEAF CC(=O)Oc1cc2ccccc2cc1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 40917836 DHSBZSMXKDCJRH-ACESQOTJSA-N 460.435 2.295 0 1 JEAF CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 82235996 WRGOFTXOCLQQJV-LEWJYISDSA-N 490.670 2.374 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccccc1 95848323 LRGQRQSILJGYFZ-YZZKKUAISA-N 475.611 2.410 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)S(C)(=O)=O 95855667 DBDHEQMRMVFWJH-PNLZDCPESA-N 495.642 2.317 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95900809 YINZFYFDFIPTOU-YIPBLFEHSA-N 488.544 2.359 0 1 JEAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1 95907412 SXMOEQQFULSFAY-XZDHIHRUSA-N 471.602 2.245 0 1 JEAF CNc1c(Nc2ccccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O 101090025 VBIHCYZJLGLWHY-MRXNPFEDSA-N 466.513 2.319 0 1 JEAF O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1O 101394069 UAFBQETUXPWPCQ-UHFFFAOYSA-N 465.506 2.273 0 1 JEAF CCNCC(=O)N1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 115622530 BMNYYLARDIQPKS-UHFFFAOYSA-N 463.586 2.074 0 1 JEAF CO[C@]1(C)C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4ccncc4F)sc3N)cnn2C)C1 169699495 MANBEQADBDICGR-XUSGNXJCSA-N 474.566 2.245 0 1 JEAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)Nc1ccc(OC)nc1 195344331 GWGHONLCHRTMPN-SBHAEUEKSA-N 458.540 2.118 0 1 JEAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 299884201 SQDMGXZGCNEHHZ-WAABAYLZSA-N 495.620 2.468 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1F 473170721 KYXVVLWRZVDBNP-YYFZDKIDSA-N 492.490 2.200 0 1 JEAF O=C(NCCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 4896047 JZNYYJFKKQLQES-UHFFFAOYSA-N 462.558 2.110 0 1 JEAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCC1CCCCC1 13589593 HGAUHJYHPRSZGO-GOSISDBHSA-N 454.545 2.215 0 1 JEAF C=CC(C)(C)[C@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@@]3(O)C(=O)N12 14615697 DMIIGSHOFYCWKW-LDFQAZLFSA-N 465.550 2.318 0 1 JEAF biogenic CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccc(C(F)(F)F)cc2)C1(F)F 19319333 IGTAANQHWGFRTO-AWEZNQCLSA-N 462.419 2.039 0 1 JEAF O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1nc(O)c2cc(Br)ccc21 45496859 XXAAVYCFABGUDJ-UHFFFAOYSA-N 466.313 2.214 0 1 JEAF O[C@@H]1[C@@H](Cn2cncn2)O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@H]1O 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COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3SC)C2)c1 299877915 IBWUVUVIPYAUST-QKYXUNIQSA-N 459.568 2.109 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CNC(=O)OCc2ccccc2)C1 299884237 SSAUYUTZQSXJRR-VSKRKVRLSA-N 477.602 2.222 0 1 JEAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(S)nc(S)nc2[nH]1 586937015 PTSNUFXWPBVXIO-JTQLQIEISA-N 494.045 2.038 0 1 JEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccnc(Br)c4[nH]3)CC2)CC1 586956133 WBXIOYAOYXHSFS-UHFFFAOYSA-N 485.408 2.033 0 1 JEAF CC(=O)Oc1ccc([C@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1S(N)(=O)=O 962768406 RJPIAPROXJHHJJ-BEFAXECRSA-N 456.442 2.169 0 1 JEAF COCCN(CCOC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@@H]1O 2356322551 OOBNKUFXMFNWTI-XHTSCRMHSA-N 490.645 2.156 0 1 JEAF CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C5=C(O)C(=O)OC5)CC[C@@]34O)[C@@]2(CO)C[C@@H]1O 2356675114 HXJMBMYSFCHTLQ-OAFWDLCLSA-N 464.555 2.004 0 1 JEAF 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492.661 2.228 0 1 JEAF biogenic C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 95810174 XWDPBYWAFGHHCX-CSODHUTKSA-N 476.553 2.106 0 1 JEAF Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCC4CCCCC4)CC[C@H]32)cc1 95885707 SAYNGBVDCYLSDA-KOVSNXQUSA-N 494.654 2.380 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 95889118 WLLMLOSTZXXUJY-VCOUNFBDSA-N 474.602 2.264 0 1 JEAF CN(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1 101441254 GSFOOWWDFGIYCT-CALCHBBNSA-N 482.672 2.365 0 1 JEAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCC(=O)N2CCCC2)c(OC)c1 103205621 FFEDGIOIQLKRPV-UHFFFAOYSA-N 458.511 2.277 0 1 JEAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CCO)CC1 221271407 GSIKJWCLXVSNDO-UHFFFAOYSA-N 455.536 2.385 0 1 JEAF N=C1[C@H](O)[C@]2(I)c3ccccc3N3C(=N)[C@H](O)[C@@H]4c5ccccc5N1[C@H]4[C@@H]32 254224215 OHXRFXUHYNXSGY-LQAKBWQZSA-N 472.286 2.181 0 1 JEAF Cc1c([C@@H](CO)NC[C@@H]2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O 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CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1 85594993 VZJWLDKYAJOWTO-WZOILOKLSA-O 471.530 2.061 0 1 JEAF biogenic,in-vitro O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1 95561248 MKTWYHLBVMOVKA-ROUUACIJSA-N 480.560 2.277 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O 95825221 FPTGZRBRZNZGFM-YDIMBITNSA-N 489.638 2.339 0 1 JEAF OC[C@H]1O[C@@H](c2cc(Cc3nnc(-c4ccco4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 96173926 FMBSCPNRSQTKCW-LHKMKVQPSA-N 473.334 2.211 0 1 JEAF COC(=O)[C@@H](C)O[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 169339767 GGTDKKGLJWETMU-IBXFNIIUSA-N 466.383 2.080 0 1 JEAF COc1ccc2c(c1OC)[C@@](CN1CCNCC1)(C1CC1)N(C(=O)c1ccccc1N)CC2 963151770 HDGLFTHUOFPCSL-AREMUKBSSA-N 450.583 2.495 0 1 JEAF COC(=O)C1=C2C[C@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857634743 QXNXJLHRKMJFIA-ZBEGNZNMSA-N 484.962 2.488 0 1 JEAF CNC[C@]12C=C[C@@H]3[C@@]4(O)C(C(=O)O)=C5C[C@H]6CC[C@H](CCCC[C@@H]4OC)[C@]53[C@@]61CN(C(=N)NC)C=C2 2356363534 MQIASWNCKJSUDH-NZWQMEHVSA-N 496.652 2.479 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)CC1CC1 61922054 CZOBGINKTLLNLZ-XNJGSVPQSA-N 454.365 2.323 0 3 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1 61947717 LONVUGJOESELJY-NJNPRVFISA-N 475.611 2.293 0 3 JEAF N=C(N)c1cccc(C2=NO[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1 13489886 SZLKLAYGGJRRDH-HXUWFJFHSA-N 463.519 2.417 0 1 JEAF CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](COC(=O)NCc3ccccc3)[C@H]2S1(=O)=O 26384998 SOUYIXOVMBRBJT-IRFCIJBXSA-N 486.546 2.016 0 1 JEAF COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c12 34821142 RCCUCBXKPONALE-HNNXBMFYSA-N 487.520 2.016 0 1 JEAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=S)n1ccnc1 44221601 XMJPKUZRMPFSIZ-SVKRIGPYSA-N 470.547 2.157 0 1 JEAF O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCC1)CC3)NC[C@H]1CCCO1 82201297 GZGGUVXXFLJUSF-LJQANCHMSA-N 489.576 2.372 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)C 95819719 IGNUTXCLUNILCJ-JXXFODFXSA-N 481.640 2.260 0 1 JEAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1cccc(F)c1 95905727 VTPITZMOCDRNKM-YSIASYRMSA-N 470.950 2.486 0 1 JEAF C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cncn3)ccc(F)c12 96917700 AVJXMYYTKYQQKC-HNNXBMFYSA-N 468.514 2.423 0 1 JEAF CCOc1ccc(-c2nc(-c3ccc4c(c3)CN(CC(N)(CO)CO)C4)no2)cc1OCC 114103325 CQHCOIAEXGGCIT-UHFFFAOYSA-N 454.527 2.199 0 1 JEAF Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)OCCNC4=O)n2)ccc1S(=O)(=O)NC1CC1 203854646 NIFOUBQQOJWBBE-UHFFFAOYSA-N 465.535 2.264 0 1 JEAF Nc1cnc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1 224755648 CPOHVIQRUYQTMI-UHFFFAOYSA-N 462.528 2.278 0 1 JEAF CC(=O)N1CC[C@@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)C1 1857772555 YVNPRQSYAIXEEB-QWHCGFSZSA-N 471.434 2.429 0 1 JEAF CC[C@H](C)[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n12 2356799873 PJWNQQLNZSOQAT-SREKHJJISA-N 485.544 2.247 0 1 JEAF O=S(=O)(N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2cccc(F)c2)n1)c1cccs1 2356815136 CPBHSHXZTXJWSI-RWQQGDIJSA-N 462.528 2.269 0 1 JEAF O=C(O)[C@H](Cc1ccccn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 13438776 GXVPFTCOOTYJRB-IRXDYDNUSA-N 472.350 2.354 0 1 JEAF O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H]([C@@H](O)CO)CCn1cc2c2c(F)cccc21 40764357 OXTPMQUSFXXOCZ-VXKWHMMOSA-N 489.503 2.444 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO 95677540 OLUPXTRBOWIZHH-IMFGXOCKSA-N 459.547 2.169 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95729649 UGYIFIGBSPEXIN-NEXDUCBOSA-N 460.600 2.410 0 1 JEAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95755185 LUEPMRNQGZCFGP-ZSDSOXJFSA-N 470.526 2.499 0 1 JEAF COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCCCC4)CC[C@@H]32)cc1 95887080 LFKOFJMZKCAIMA-JKLQHZFJSA-N 461.559 2.239 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 95887553 CDWYTZLAFHIRLQ-SKWRMQMOSA-N 498.617 2.210 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2 95888245 GVAXRWKVSZEJMW-RRPUWOKSSA-N 486.613 2.408 0 1 JEAF COc1cc(C)cc2cc(-c3c(COCCO)c(CN4CCNCC4)n4ncnc(N)c34)sc12 218053502 CGFYKMPVFSVIHD-UHFFFAOYSA-N 482.610 2.424 0 1 JEAF CN(C)C(=O)CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261103303 GXVCWWLYAQAZCU-MXVIHJGJSA-N 457.619 2.072 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1[C@H]1CCO[C@@H](C)C1 961954752 UYEXSZUTGAYVJK-HUXXWENKSA-N 479.577 2.234 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ncc(-n5cnnn5)cc4C)C[C@H]3CO2)c1C 1772644956 NYPUTKTZENJCCB-AVRDEDQJSA-N 476.516 2.191 0 1 JEAF C[C@H](CC[C@@H](O)C(CO)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356587952 DIPHJTHZUWDJIK-XMMAVYIESA-N 468.675 2.326 0 1 JEAF CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@H](CCO)C[C@H]1C 2356773134 RSPRZEXBOZVSMQ-HQXDVLPQSA-N 493.645 2.421 0 1 JEAF Cc1c2cnn(CC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c(C)n1Cc1ccc(F)cc1 3958156 ITSUOCYQSRKSPK-UHFFFAOYSA-N 475.528 2.141 0 3 JEAF CCc1nc2ccc(C(=O)N3CCN(C(C)=O)CC3)cn2c1N(C)C(=O)c1cccc(OC)c1 61928184 ZGOSLORUBYSVBY-UHFFFAOYSA-N 463.538 2.486 0 3 JEAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cnccn3)C2)c1 792430 OEHHKKAVSJQWMR-RSEQLOHWSA-N 490.560 2.005 0 1 JEAF C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1 27105349 RIPLDNAJHPDOSO-LPHOPBHVSA-N 463.538 2.386 0 1 JEAF COC(=O)c1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 27406955 BGCBNMVZAIPJRP-APWZRJJASA-N 466.469 2.286 0 1 JEAF Nc1ccccc1OCCCN1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 45288603 ZINMPVSRZAIPSM-XMMPIXPASA-N 472.540 2.113 0 1 JEAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)cs1 82071635 KJPPUWXKFFEAGA-HXUWFJFHSA-N 489.711 2.491 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(F)cc1 95662907 NCTKGAFXJZHGHT-NNLJWKLDSA-N 474.504 2.421 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C 95726568 CWOLECRZGAETIU-BSRJHKFKSA-N 489.638 2.386 0 1 JEAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95862291 LIDWFCLAMCLFLQ-HLFMIMNKSA-N 470.526 2.499 0 1 JEAF COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1 95886781 BFMUKDQHXWTQHE-ZUVQJFRASA-N 498.576 2.240 0 1 JEAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO 95904725 QVAFTGDFIPFDRJ-CDHQVMDDSA-N 451.520 2.224 0 1 JEAF COC[C@@H]1COc2cc(OC)c([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)cc2O1 103274052 DNYKSVPWPPDXOD-FEZHVSKASA-N 490.505 2.353 0 1 JEAF COc1cc(OC)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@H]3C2)n1 116822106 MVBAVBLSBRYPRO-GJZGRUSLSA-N 450.474 2.298 0 1 JEAF COc1ccc([C@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1 169687608 CHGBVULFPURFDI-PMACEKPBSA-N 458.536 2.049 0 1 JEAF [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c(F)cc1F 473179670 ZJPVWBVSAYVRHR-WCJKSRRJSA-N 492.490 2.200 0 1 JEAF O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCc2ccco2)C1 2356319362 BEEFYJMBSPGCKK-KNOXWWKRSA-N 481.666 2.235 0 1 JEAF COc1cccc2c1[C@H](O)[C@]13C[C@H](O)C[C@@]1(C(=O)NC3=O)[C@@]21Oc2cc(C)cc3ccc(O)c1c23 2356870084 XNEKJJPKHQQNCM-DUUUDZHZSA-N 473.481 2.329 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccccc1F 95849648 UGDLKAPALXLDHQ-CSODHUTKSA-N 476.553 2.106 0 3 JEAF COc1ccccc1CNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 8599559 PPDYUCYVQYNGTO-UHFFFAOYSA-N 473.551 2.340 0 1 JEAF O=C(NC1CCCCC1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1 25413096 MXBDXEVZAQWJGN-LDVJMBRRSA-N 481.601 2.275 0 1 JEAF biogenic O=C(NCc1ccn[nH]1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1 29038995 QGKQMBZEPGGEJV-UHFFFAOYSA-N 452.334 2.368 0 1 JEAF CC1(C)Cc2c(c(N3CCOCC3)nc3oc4c(NCCN5CCOCC5)ncnc4c23)CO1 34986640 XQPIGYNITVJZRB-UHFFFAOYSA-N 468.558 2.203 0 1 JEAF COc1ccc2nccc(N3CC[C@@H](NCCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 38240766 OOOOIBUVJIMLGI-MRXNPFEDSA-N 465.583 2.036 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4C[C@@](C)(CO)C[C@@]4(O)C=C(CO)[C@]23O)c(C)c1Cl 71329673 GUMAURJUFBPLHI-KSTKGONZSA-N 482.957 2.101 0 1 JEAF Cc1cn(CC[C@]2(N)OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O 72173350 IBLCIIZSKHOWNS-VWLOTQADSA-N 463.490 2.092 0 1 JEAF O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2 82210591 QYUXMCZZQQAEIM-OAQYLSRUSA-N 468.517 2.435 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95693139 REUNTGUOEHKOBZ-JBYIUTFZSA-N 476.618 2.319 0 1 JEAF O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(F)cc2)[C@H]31 102026660 XPYPCAVHRVTFLO-DLCVOAQBSA-N 460.508 2.133 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(C)c(Br)cnc3[nH]2)[C@@H](C)O)cc1 586937364 LYVXZNIZXZCBNI-MEBBXXQBSA-N 455.334 2.438 0 1 JEAF O=C(NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1cccc(C(F)(F)F)c1 587110935 GXORLJDCJOIDFN-UHFFFAOYSA-N 475.471 2.262 0 1 JEAF CCN1CCC[C@@H]1CNC(=O)c1sc2ncn(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1C 621432902 ZPHWLNFDWUPBAU-XYJFISCASA-N 473.643 2.485 0 1 JEAF Cc1cc(S(=O)(=O)NC2(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC2)c(F)cc1Cl 1772646780 JZPOVKBBDQWLHB-XFNGAMCFSA-N 483.993 2.395 0 1 JEAF Cc1c(C(=O)N2C[C@@H]3CCC[C@H](C2)N3CC(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857578328 RMTJVBJQIFAKKD-OKILXGFUSA-N 450.465 2.406 0 1 JEAF NCC1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1 1911574216 JVIPLUYJZRXSCQ-UHFFFAOYSA-N 486.580 2.129 0 1 JEAF CCO[C@H](c1cc(O)cc(OC)c1)[C@@H](CO)Oc1c(OC)cc([C@@H](O)CCO)cc1OC 2356542461 RKXAMPLTQYTKOS-VLCRHTCISA-N 452.500 2.351 0 1 JEAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc(OC)cc1)N(C)[C@H]2c1ccc(OC)cc1 13813891 CWTUNBLSCVUUKE-STPMEKMUSA-N 496.560 2.265 0 1 JEAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1 26846399 VPBNMNXCRSCEGU-RBUKOAKNSA-N 464.584 2.326 0 1 JEAF CN1CCc2nc(C(=O)N[C@@H]3C[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 28948603 PCHDFXFDIRPXNS-HUUCEWRRSA-N 465.988 2.115 0 1 JEAF Cn1c(N2CCO[C@@H](c3ccc(C(=O)N4CCOCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 35872793 MQRSMSTYRLRBBU-JOCHJYFZSA-N 479.512 2.032 0 1 JEAF Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)n1 71318540 YOYJOVLCPJZOQC-UHFFFAOYSA-N 492.584 2.252 0 1 JEAF CCCNC(=O)N1CC2(C1)CN(C(=O)NC(C)C)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95663974 GIFVBDBAENGJHQ-IBGZPJMESA-N 457.575 2.327 0 1 JEAF COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C 95691098 WEZMNWQXUMSVMO-HYFFOGBASA-N 475.586 2.404 0 1 JEAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95891971 HUYMYVHHWCSOLP-PERKRYKHSA-N 467.522 2.464 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3F)O[C@H](CO)[C@H]1O2 95900034 JARJBFCZGKRGQL-NUEVYEGOSA-N 471.529 2.027 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@H]2CO)c1 95907454 DNMHWJOQKDICNJ-HARLFGEKSA-N 490.557 2.370 0 1 JEAF CNC[C@H]1C=CN(C(=N)NC)[C@@H]2CC[C@]34CCCCC(=O)[C@]5(O)C[C@@]36C(=C5C(=O)O)C[C@@H](CC4)[C@@]126 103524618 SHNVSFIZPNCJIC-MGEPVKIWSA-N 482.625 2.400 0 1 JEAF biogenic,in-vitro CNc1nc(-c2nc3cnc(N4CCOCC4)cc3n2Cc2ccccn2)cn2c(C)nnc12 209394885 BFYPTOVDLGDJDC-UHFFFAOYSA-N 456.514 2.166 0 1 JEAF COC(=O)[C@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587451028 IGRIVPTYZLZEOX-HDMZQJPESA-N 469.924 2.229 0 1 JEAF COc1nc(N)nc(N2CCOCC2)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587775200 RMEJDEHBXQFNES-HWPZZCPQSA-N 452.328 2.429 0 1 JEAF NS(=O)(=O)c1ccc(-n2nc(-c3ccc(I)cc3)ccc2=O)cc1 653705324 NTTWKWJVMNAIGH-UHFFFAOYSA-N 453.261 2.152 0 1 JEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)F)n2)C[C@@H]1c1ccccc1F 1772579080 WVJHECPVIUHHOJ-OAHLLOKOSA-N 458.462 2.361 0 1 JEAF CCOC(=O)[C@@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772637869 CFQAJXXTBWCOMR-ZBFHGGJFSA-N 484.582 2.391 0 1 JEAF NS(=O)(=O)c1cc2c(cc1F)nc(C(O)(c1ccccc1F)c1ccccc1F)n2CCO 1857617654 YOEHKGNCOVTPQZ-UHFFFAOYSA-N 477.464 2.378 0 1 JEAF COC(=O)[C@H]1C(=O)O[C@@]2(C[C@H]3C(=O)c4c(O)cc5c(c4O[C@@H]3C2=O)C=CC(C)(C)O5)C1(C)C 1857633836 NWEMQZIKDZLKDJ-GGFOBLDLSA-N 456.447 2.220 0 1 JEAF COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)Cn2nnnc2SC)c1 1857767691 UYLOLRVVSLLOEW-SFHVURJKSA-N 470.511 2.174 0 1 JEAF CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1 2356816379 DAMRLNDQRNQQFL-WNCULLNHSA-N 497.592 2.306 0 1 JEAF COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCN(Cc4ccccc4)CC3)CC[C@H]2O)cc1 2356874891 ZWGHJOHHIDVHBY-JIMJEQGWSA-N 467.610 2.428 0 1 JEAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1cccc(F)c1 95599377 VTPITZMOCDRNKM-YZGWKJHDSA-N 470.950 2.486 0 3 JEAF C[C@H]1CCCCN1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 253966806 RCLQOLQTBKQAPR-HOTGVXAUSA-N 451.618 2.083 0 3 JEAF O=C1[C@@H](NS(=O)(=O)c2cc3ccnc(Cl)c3s2)CCN1CCNc1ccncc1 25985627 XRZREWAFRZUEBN-AWEZNQCLSA-N 451.961 2.336 0 1 JEAF COCC(=O)NCCCCNc1nc(NCCCn2ccnc2)c2cc(OC)c(OC)cc2n1 82118552 HMGIXFGGGUWKPS-UHFFFAOYSA-N 471.562 2.300 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)NC[C@H]1C 95693025 BGDCTPQGAPJUMB-XNJGSVPQSA-N 467.510 2.084 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)CN(C)C 95701331 GAGJBUIIYPNKBW-SVMVAKDDSA-N 479.643 2.043 0 1 JEAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4cccc(OC)c4)ccc3O[C@@H]2[C@H](CO)O1 95900242 YUJPPMQDMPRDFH-ZDUIBRFZSA-N 490.578 2.407 0 1 JEAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3cccnc3OCCO)cc2)no1 169695301 GLELIAKIQMPREE-RTBURBONSA-N 464.478 2.309 0 1 JEAF Cc1c([C@@H](O)CNC[C@H]2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O 205634641 XILVOFIUCIPGKQ-XATISFHKSA-N 480.561 2.465 0 1 JEAF CCCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H](O3)[C@H](NC(=O)/C=C/C(=O)OC)CC[C@]21O 253636159 VCTIVTGDNPMZLK-GUPYXKETSA-N 470.566 2.022 0 1 JEAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](OCC(C)C)[C@H]1O 473152866 WGUCBRBCJOYAQR-QPEZUHKASA-N 482.570 2.397 0 1 JEAF O=C(O)c1cc(F)cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 586958121 GHCUMVHSYABTEC-UHFFFAOYSA-N 472.454 2.342 0 1 JEAF CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(=N)[nH]4)c3)cn2)CC1 1857590561 DEOFUQJJHBXPFK-UHFFFAOYSA-N 471.949 2.409 0 1 JEAF CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCO)cc2-3)c1 1857598004 IOWSELODVHHDGW-UHFFFAOYSA-N 466.538 2.442 0 1 JEAF COCCN(CCOC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@H]1O 2356322550 OOBNKUFXMFNWTI-FXCKPMHUSA-N 490.645 2.156 0 1 JEAF CC(C)[C@H](O)CCCCCCCCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)C(=O)O 2356347754 YITLPLMNDZBHRQ-DJVGYTDISA-N 492.650 2.200 0 1 JEAF CC(=O)OC[C@H]1O[C@H](O[C@@H]2OC=C(C)[C@H]3CC[C@@H](C)[C@@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356771390 WRILMBKQMSIVJG-HEGODBSGSA-N 498.525 2.009 0 1 JEAF C=C1NC(=O)[C@H](C)[C@H](CCCCCCC[C@H](C)CCC)OC(=O)[C@@H](CO)NC(=O)CCNC1=O 2356789459 DIJCCOGBPIXGPC-UKAVVXHISA-N 481.634 2.328 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198676 YPBBWLVJACGTOK-ISJGIBHGSA-N 495.620 2.265 0 1 JEAF C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82236921 FQTIATVHRQYXNN-FIKGOQFSSA-N 474.989 2.296 0 1 JEAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCOCC4)nn3c2)c1F 84651940 WPSIDGWGWFQAAJ-UHFFFAOYSA-N 480.497 2.248 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95692722 PQYPJTAQDSWLTB-PONJGIIJSA-N 469.542 2.081 0 1 JEAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(C(=O)N(C)C)cc4)c3=O)[C@@H]2N1CCC 95879366 FVONGZJYNSKCHG-ZQRMPTRQSA-N 480.609 2.117 0 1 JEAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1 95886787 BFMUKDQHXWTQHE-IFOBJOEFSA-N 498.576 2.240 0 1 JEAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)NC1CCCCC1 95899278 AFUKQJQFZUDXJJ-AYEZKCMBSA-N 473.570 2.384 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CNC(=O)OCc2ccccc2)C1 299884238 SSAUYUTZQSXJRR-YPAWHYETSA-N 477.602 2.222 0 1 JEAF Nc1nccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 586943409 VJUILVVDQGJHCO-UHFFFAOYSA-N 475.166 2.586 0 1 JEAF O=C(c1c(F)cccc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1F 1772645784 LCWVNVDNSNRWAR-QGZVFWFLSA-N 451.437 2.210 0 1 JEAF COc1ccc(CN2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCCN4CCOCC4)cc3)C2)cc1 2356836747 LDHYFCWPCYKMRF-UIOOFZCWSA-N 483.609 2.162 0 1 JEAF Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 756097 QQAUVTJZIGJZTK-HYBUGGRVSA-N 478.593 2.228 0 1 JEAF N=C(N)N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)CC1 13473938 GTVCIMQDPDVJKE-PZJWPPBQSA-N 465.639 2.145 0 1 JEAF COc1ccc2c(c1F)[C@@]1(CC(=O)NC1=O)C(=O)N(Cc1ccc(Br)cc1F)C2=O 13737587 LZBHFGUSTFFZFW-HXUWFJFHSA-N 479.233 2.203 0 1 JEAF CCCCNC(=N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)cc1 26285979 KDVMYIGQSMTAHK-QUCCMNQESA-N 489.573 2.380 0 1 JEAF N[C@@H](Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1 28342423 MWAZFHKPZKCATC-FQEVSTJZSA-N 468.435 2.327 0 1 JEAF NCc1cccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2CN)c1 34073107 SDKPZDPPXDREME-QAPCUYQASA-N 451.502 2.206 0 1 JEAF N[C@@H](CC(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F 40917951 YWTVUFINLWIWSD-QGZVFWFLSA-N 463.456 2.437 0 1 JEAF Cc1nc([C@](C)(NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)C(=O)N2CC3(COC3)C2)no1 146299565 WENGYGXMRTYYDF-FQEVSTJZSA-N 495.458 2.096 0 1 JEAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](CO)c2ccccc2)c2ccccc21 148156869 DZOWJEFCHZNSFU-ZTNFWEORSA-N 453.474 2.362 0 1 JEAF CC(=N)[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 169729426 GHADUNXDMBCMPL-NQIIRXRSSA-N 456.483 2.101 0 1 JEAF CCOCCNc1nc(Nc2cccc(OC(F)(F)F)c2)nc2c(/C=C3\NC(=O)NC3=O)cnn12 205044098 MYPVDTRKUYGBQG-ZSOIEALJSA-N 492.418 2.395 0 1 JEAF C[C@@]1(O)CNCCN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1 224835575 GXDSAAYOXDQSQT-OAQYLSRUSA-N 472.475 2.402 0 1 JEAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5C[C@H](O)[C@@H](O)[C@H](CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C 254093921 UNBZAUBSKHTVIH-VWMGELCBSA-N 482.658 2.355 0 1 JEAF CN(C[C@@H]1NC(=O)[C@H]2SCC[C@@H]2N1)C(=O)c1csc(COc2ccc(Cl)cc2)n1 618014722 GQUWAMYRKDGDBS-QRTARXTBSA-N 452.989 2.367 0 1 JEAF C[C@@]1(c2cc3cc(Br)ccc3oc2=O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963216425 CUPXJRLVGVSNKX-PONJGIIJSA-N 483.322 2.300 0 1 JEAF CC[C@@H](CO)Nc1cc(-n2ncc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772598397 XHFWDOMTYDGSAY-WMLDXEAASA-N 464.929 2.491 0 1 JEAF Cc1csc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)N2CCOCC2)c2ccccc2)n1 1772602568 MLFFTCUWXDNEPL-ZWKOTPCHSA-N 457.556 2.164 0 1 JEAF COc1cc(C=C(CCc2ccccc2)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](C)O[C@H]2O)ccc1O 2356373646 FCZMMIQTAVSRTJ-WDKZJYTHSA-N 486.517 2.359 0 1 JEAF Cc1noc(C)c1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(Br)cc1 61907175 CWQDAMIDHBCHAG-KRWDZBQOSA-N 456.318 2.164 0 3 JEAF Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3cccc(F)c3)cc1CC2 8588882 JSQCZEWDCKUEJX-UHFFFAOYSA-N 452.486 2.478 0 1 JEAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[S@@](=O)c1ccccc12 13687624 WOUGJKDMKNEXFC-IFXFPORBSA-N 483.634 2.107 0 1 JEAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)COc1ccccc12 13687637 KECXYHGNNHLMAT-OAQYLSRUSA-N 451.567 2.378 0 1 JEAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCC(N)=O 13738589 GSJQYDZXLFBGOZ-FSSWDIPSSA-N 469.582 2.334 0 1 JEAF CCN1C(=O)c2c(nc(S(=O)(=O)CC)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28755898 NLTLQRMASFVXFZ-SJORKVTESA-N 457.556 2.306 0 1 JEAF CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O 29209447 ASRMTGCQSRDGBE-VQTJNVASSA-N 487.601 2.299 0 1 JEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CC[C@@H](O)c3ccccc32)cc1 73166226 AQQBPLGXTZEGKW-NJDAHSKKSA-N 455.536 2.030 0 1 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C 82236063 ZKKCFLLMKDDKSV-KAGYGMCKSA-N 490.670 2.373 0 1 JEAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 82236472 STAYXZAGYFVCRC-QFIPXVFZSA-N 452.555 2.241 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(cccc2N(C)C)C1=O 95776248 LONVUGJOESELJY-KGVIQGDOSA-N 475.611 2.293 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cc(F)ccc3F)O[C@@H](CO)[C@H]1O2 95901576 PTZKUMYBXIPSAJ-UALZOGQESA-N 489.519 2.166 0 1 JEAF CNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOCC4)nc3n2)ccc1OC 113729311 CJDHLHTWNMSWFZ-INIZCTEOSA-N 478.553 2.122 0 1 JEAF CCO[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)NCCc1ccccc1 169347797 FDMOYURKVGUXMH-IEDBIQLYSA-N 463.427 2.497 0 1 JEAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)(F)F 169701787 NMCIHFSHIWUWSG-UHFFFAOYSA-N 457.445 2.258 0 1 JEAF Cn1ncc(NC(=O)c2csc(-c3cc(=O)n(C)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221395889 HNJBMHZIKPPQBO-IOASZLSFSA-N 464.498 2.151 0 1 JEAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587220320 ROOWRKRFZMCOSM-DTWKUNHWSA-N 481.225 2.168 0 1 JEAF Nc1ncc(-c2cc(N3CC[C@@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653682827 DTORBOCXYSUPLD-OAHLLOKOSA-N 497.497 2.479 0 1 JEAF Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4nc(C=O)ccc43)cc2)n1 1857643442 DDBKSOHIOCICEJ-GMAHTHKFSA-N 459.506 2.177 0 1 JEAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@@H]1C(C)(C)C[C@@H]2NC1CCN(C(C)=O)CC1 2356300250 COOYSDWHNFUVFY-QKYMMTCKSA-N 451.652 2.466 0 1 JEAF Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O 786614 CKXXOYTURJELOB-UNMCSNQZSA-N 458.603 2.277 0 1 JEAF OC[C@@H](O)[C@@H](O)[C@@H](O)c1nn(-c2ccc(F)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 1622945 UOJGTRSFHPXGMP-OLMNPRSZSA-N 453.257 2.162 0 1 JEAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccn1C 13759565 PJJKGPCXAZFMMA-VXKWHMMOSA-N 484.597 2.489 0 1 JEAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCN3CCOCC3)CC(=O)N12 15956092 OQXLDLKOYDBYRU-GJZUVCINSA-N 474.561 2.194 0 1 JEAF biogenic CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 27769005 JOMMVUMCDVMUOS-HOSILWTGSA-N 493.548 2.250 0 1 JEAF in-vivo CCCCNC(=O)[C@@H](c1ccccc1)N1C(=O)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 28523944 PSIRPKZLHLWRBQ-QZNHQXDQSA-N 465.550 2.145 0 1 JEAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 82220066 CKVHYZVERQEHJC-AJSBUHFISA-N 489.613 2.366 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95711320 GWIXTHCSKGXARS-SVMVAKDDSA-N 455.555 2.382 0 1 JEAF CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1Cc2ccccc2C1 95880256 MXBCFGFWHOSZGG-ALLMYJPZSA-N 483.568 2.309 0 1 JEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](CS(C)(=O)=O)C2)CC1 169700315 WLRAEFMCWLRORX-OKZBNKHCSA-N 483.660 2.039 0 1 JEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCNC[C@@H](O)C3)n2)n1 211010399 RVQPBMWIXPQVNW-OAHLLOKOSA-N 470.459 2.370 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@@H](C)O)cc1 586939251 SJUUYMFIJUPUQJ-GMSGAONNSA-N 465.841 2.386 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587220318 ROOWRKRFZMCOSM-BDAKNGLRSA-N 481.225 2.168 0 1 JEAF COc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12 653859577 LFKREHYOYMLRSB-UHFFFAOYSA-N 468.583 2.320 0 1 JEAF Cc1c(-c2nc(SCC(=O)c3ccc(F)cc3)n[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1 1857581487 ZFRREGSGZGAQLH-UHFFFAOYSA-N 473.515 2.122 0 1 JEAF CC(=O)O[C@H]1[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]2C[C@@]3(O)OC(=O)C=C3[C@@H](C)[C@H]2[C@H]1O 2356314386 GFEOYUOTXWQYJX-HRLSREDBSA-N 450.528 2.111 0 1 JEAF Cc1cc(O)c2c3c1C(=O)[C@@H]1c4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@@]3(COC2=O)[C@H]1O 13375370 GGZMDZYQIKVYHO-WMDMVVLCSA-N 474.421 2.355 0 1 JEAF Cc1cc(COc2ccc([C@@]3(N4CCNCC4)C(=O)NC(=O)N=C3O)cc2)c2ccccc2n1 28472157 VIJGBSAWWJKQHY-UHFFFAOYSA-N 459.506 2.429 0 1 JEAF COc1ccc(C(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 28653145 RBNGETGKXOEUME-FQEVSTJZSA-N 480.500 2.414 0 1 JEAF Cc1cc(COc2ccc(C(=O)N[C@@H]3COC[C@@]34C(=O)NC(=O)N=C4O)cc2)c2ccccc2n1 28892701 CNPXAHGTJQERBN-HXUWFJFHSA-N 474.473 2.444 0 1 JEAF C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44387005 UZMSBSHNTQAMIG-OYNHBLERSA-N 480.686 2.490 0 1 JEAF Cc1cc(C)cc(CC(CN)(Cc2cc(C)cc(C)c2)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)c1 45245164 SEYUWSVGASGPSC-DEOSSOPVSA-N 494.684 2.274 0 1 JEAF OCc1cc([C@@H](O)CNCc2ccc(NC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O 73224683 XGTQULDWXUSEKM-DQEYMECFSA-N 454.523 2.051 0 1 JEAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)COCC(=O)O 73274937 SJFSUWJIKIBVTD-CQSZACIVSA-N 478.523 2.274 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)NCc1cccc(F)c1 95663529 FBAZHLCJNPGVMX-ODAXIHTASA-N 456.514 2.282 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO 95675129 IYNBDOOKZCJAQL-LRXVAGHRSA-N 452.515 2.469 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95677292 SBFIZHFYYISGJV-ZLGUVYLKSA-N 450.532 2.141 0 1 JEAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95678410 VZUMNNKKGVSTKF-KUDFPVQQSA-N 475.448 2.206 0 1 JEAF CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](O)[C@H]3[C@H](C(=O)O)c4ccoc4C[C@@H]3[C@@]12C 95909953 YBEGCLLDMDCPFH-WXRFRXGMSA-N 464.511 2.032 0 1 JEAF biogenic,in-vitro Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(CC(=O)NC6CC6)c5)n4)CCC3)cn2)cn1 96175561 BJCDYEYADPABJN-UHFFFAOYSA-N 457.498 2.116 0 1 JEAF COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(OC)cc1)N(C)[C@@H]2c1ccc(OC)cc1 100864401 CWTUNBLSCVUUKE-SZUBIPLGSA-N 496.560 2.265 0 1 JEAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCCN)ccc3N2)c(O)c2cccnc21 101085943 AGSAEKNMKLJJBT-UHFFFAOYSA-N 471.539 2.047 0 1 JEAF COCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4cnccn4)n[nH]c3C2(C)C)C[C@H]1C 114182381 YUMQMDIOTAKMOV-CVEARBPZSA-N 470.578 2.054 0 1 JEAF CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(OCC(=O)O)c3)CC2)cc1 115249972 IMCOKCLAGOKCMC-UHFFFAOYSA-N 479.511 2.356 0 1 JEAF O=C(O)CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118521508 LXPHSKWIYJFMFT-UHFFFAOYSA-N 492.985 2.398 0 1 JEAF COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(OC)c(OC)c(OC)c1)[C@@H]2C 148029003 JFEBMCSLJKMKCV-CYBMUJFWSA-N 452.529 2.423 0 1 JEAF O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(CN2CCN(c3ccncc3)C2=O)cc1 169290210 PQSFNPOPVDGSFR-WCXQMFAGSA-N 483.528 2.222 0 1 JEAF CCOC(=O)c1ccc(-n2c(O)cc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2O)cc1 169689068 LKBWVYJMULVGOJ-UHFFFAOYSA-N 491.547 2.443 0 1 JEAF COCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4CC4)nn3)c2)c2cnc(N)nc21 169708058 OOGREVBCPWBCGD-UHFFFAOYSA-N 489.540 2.129 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)O[C@H](C)C3)cc1 206067250 UOUVXFNRNZZZTL-NOUNCIRDSA-N 464.942 2.168 0 1 JEAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CNC4CCCCC4)[C@H]3[C@H](O)[C@]12C 299882326 PMALEXGFHDNFRI-UGJSVEBWSA-N 465.587 2.357 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)[C@H](C)O)cc1 586936098 HCWGGCMVEYLGKN-VFZGTOFNSA-N 484.328 2.433 0 1 JEAF COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OC 587385979 WNLZVSJIXAFZDH-HSZRJFAPSA-N 468.441 2.442 0 1 JEAF CN1C[C@@H](NC(=O)C2CCOCC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356552235 JUEFIDRUSUEBKL-PXNSSMCTSA-N 451.514 2.141 0 1 JEAF C[C@H](CO)CC=C[C@@](C)(O)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356576233 RYQLNXAGIAQBSV-BNANCYAQSA-N 466.659 2.244 0 1 JEAF CC(=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O)CO 2356743695 XMQYQZWCUZLFBV-LWMINWALSA-N 466.571 2.050 0 1 JEAF C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N3CCN(C)CC3)cn2)C[C@H](C)N1 5742214 YBKKWAYASIEQIJ-IRXDYDNUSA-N 494.571 2.161 0 1 JEAF CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3sccc3n12 20384122 IJTKROZBBAVUCD-UHFFFAOYSA-N 479.562 2.346 0 1 JEAF CN(C)C(=O)CN1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)CC1 40393160 OIPIGLANOZDFIQ-UHFFFAOYSA-N 491.527 2.326 0 1 JEAF CC(=O)Nc1c(O)cccc1/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O 85593336 RGGPZGKUAMUKLV-HBBPZQHVSA-N 453.495 2.424 0 1 JEAF NC(=O)Nc1cc(-c2ccc(CN3CCOCC3)c(F)c2)sc1C(=O)N[C@@H]1CCCNC1 95568249 MENJOVXOMFLMQL-MRXNPFEDSA-N 461.563 2.359 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(CC2CC2)CC1 95666331 XCNQRMTWOMRNRD-OAQYLSRUSA-N 499.637 2.392 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2 95687644 BTKTWSKQBWPIDP-YVHKJVDXSA-N 475.586 2.404 0 1 JEAF O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 96928946 MUTLTVXBRBHWQM-VNSJUHMKSA-N 486.524 2.165 0 1 JEAF CCNc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1 103244011 STBSJNHELOTTJC-IBGZPJMESA-N 469.542 2.258 0 1 JEAF C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=S)NC3CC3)cc2)n1 114490305 OCIFAFLXUOYULU-AWEZNQCLSA-N 461.613 2.362 0 1 JEAF C[C@@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCn4ccnn4)cc3)CC2)CC1 169703275 DGMZYMWQUFSGIC-OAQYLSRUSA-N 489.624 2.476 0 1 JEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 587869731 NLXUZJFBZNLALO-UHFFFAOYSA-N 482.488 2.293 0 1 JEAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1cn(CC(=O)OC)nn1)N2C(=O)OC(C)(C)C 962715831 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CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4ccco4)c3=O)=N[C@]12c1ccccc1 6504250 DKVFGXRFHOVIDM-SSJXVFPASA-N 471.542 2.212 0 1 JEAF COCCN(CCOC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1N(C)C 13794937 YQVKGBQHNVZCFM-UHFFFAOYSA-N 494.394 2.455 0 1 JEAF Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CC=C(c2ccccc2)CC1 20487528 QOTXCMKRQCCOND-UHFFFAOYSA-N 465.373 2.411 0 1 JEAF CC(=O)c1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2ccccc2)cc1 25408656 ZJPZERNEDAUVEA-FYQPLNBISA-N 450.455 2.197 0 1 JEAF biogenic CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27998241 JQOFUZAKCVQZTH-BLRYILKCSA-N 498.709 2.122 0 1 JEAF O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1 28524280 FCPKJXJAISQPKX-QFIPXVFZSA-N 462.550 2.312 0 1 JEAF CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12 28756924 XZTQEVXCZXCGMJ-OLZOCXBDSA-N 473.331 2.071 0 1 JEAF COc1cc2nc(N3CC[C@H](NC(=O)c4ccoc4)C3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82119110 UJVNBCPPTYXWMM-WMZOPIPTSA-N 494.552 2.329 0 1 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2.490 0 1 JEAF CN(CCN1C[C@@H]2CN(CCc3ccc(Cl)cc3)C[C@H](C1)O2)S(=O)(=O)c1ccc(C#N)cc1 142206869 DISKQMLINWSDKG-ZRZAMGCNSA-N 489.041 2.460 0 1 JEAF O=C(c1ccc2nc(C(F)(Br)Br)[nH]c2c1)N1CCN(CCO)CC1 587087091 LSWTYBMAECRDAV-UHFFFAOYSA-N 464.133 2.183 0 1 JEAF CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CSc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O 1857560672 HVFWJISRUIKNFX-YTFSRNRJSA-N 486.642 2.380 0 1 JEAF COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1OC 61905365 MTJBBKRPDRSPIP-OAQYLSRUSA-N 466.943 2.396 0 3 JEAF O=C(O)C[C@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cc(F)cc(F)c1 26154435 ZOCWVUBLRQIQFD-INIZCTEOSA-N 464.494 2.370 0 1 JEAF C[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O 28377448 HEXLPALBHRZUKM-PERKRYKHSA-N 471.529 2.245 0 1 JEAF N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)C1 40935516 QZPQYVCZRNPEQT-KKSFZXQISA-N 474.558 2.181 0 1 JEAF COc1cccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)[C@H](c2ccccc2)CN3)c1 82208565 ZQYCJSGRKQGPQV-NRFANRHFSA-N 475.549 2.268 0 1 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CNc1nc(Cl)nc2c1ncn2CC(CCCP(=O)(O)O)CCCP(=O)(O)O 27638913 IPUPQMAWWVYUDG-UHFFFAOYSA-N 455.776 2.053 0 1 JEAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](O)c1ccccc12 27724063 XPUUSHNCNMQACG-PKTZIBPZSA-N 465.594 2.423 0 1 JEAF COC(=O)CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C 72114817 JLRRUWHIOZHNPR-CYBMUJFWSA-N 461.490 2.256 0 1 JEAF CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 82213602 OHOSHKDENOJDRH-RPWUZVMVSA-N 495.620 2.351 0 1 JEAF O=C(O)c1ccc(C(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)cc1 87723573 ZXYVSSPBAVCSEA-SGENMESASA-N 490.556 2.453 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)NC(C)C)[C@@H](C)CO2 95687995 VXRVFHCAZZOOIT-WWMYMODYSA-N 478.590 2.196 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C 95702837 UUAZWUHDJYTYIZ-DNVFCKCGSA-N 489.638 2.142 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 95899628 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O=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@H]1CCN(CCN1CCOCC1)c1ccccc1 2356855742 RSUXFSCXLODOEI-XZOQPEGZSA-N 488.629 2.080 0 1 JEAF COC(=O)c1ccc(C(=O)N2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1 11969835 MQWMPHZOXGGWPS-INIZCTEOSA-N 493.516 2.426 0 1 JEAF COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)[C@@H](C)C3)nc(N)c2cc1OC 27639937 PZLDMJQEKRSBKQ-LHSJRXKWSA-N 465.510 2.106 0 1 JEAF C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(Cl)c2F)n1 38944317 MSDQKJCHBXZYQG-GFCCVEGCSA-N 491.998 2.343 0 1 JEAF CCCCNC(=O)[C@H](c1ccccc1)N1C(=O)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)OC 58623670 PSIRPKZLHLWRBQ-GIWBLDEGSA-N 465.550 2.145 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95680020 ZBKXUIIYIQCENI-SEPYTNNBSA-N 475.586 2.404 0 1 JEAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO 95797929 YQNBIBUXBFOBFI-OPYAIIAOSA-N 464.588 2.221 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95899474 OULIBHROKCSRNC-FEGXGRLVSA-N 474.517 2.430 0 1 JEAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccc3F)c2)[nH]c1=O 102987853 UJPNIDOTJDFKIU-FDYZEBBJSA-N 458.493 2.112 0 1 JEAF C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118915331 ZFFFJLDTCLJDHL-HWGBZJRNSA-N 496.641 2.304 0 1 JEAF endogenous,world COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)[C@@H](C)O)cc1 586936095 HCWGGCMVEYLGKN-PSLIRLAXSA-N 484.328 2.433 0 1 JEAF Cc1c(C(=O)N2CCN(c3ncc(-c4cccc(F)c4)o3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857606617 YXRKOLSGZLCLJX-UHFFFAOYSA-N 488.483 2.273 0 1 JEAF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3CC[C@H]4OC(=O)C(C)(C)Cc5ncccc5C(=O)OC[C@@]2(C)O[C@]31[C@@H]4O 2356306822 SOUIFFYFWXYDKJ-HYXAFPAWSA-N 487.549 2.373 0 1 JEAF CCCC(=O)[C@@H]1C(=O)[C@H](C[C@H]2C(=O)[C@@H](C(=O)CCC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O 2356631350 ZHPLIOLOHFYBKM-WRFANHODSA-N 460.523 2.074 0 1 JEAF CCCCCCC(=O)c1c(C)cc2cc(OC)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O 2356774254 TZMOXXWJZYCSER-KLVXTYDGSA-N 478.538 2.194 0 1 JEAF C[C@@H](C=C[C@@H](C)[C@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356786538 AVQGJLHNQFQHQR-MGYZMTBRSA-N 480.686 2.490 0 1 JEAF Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 1712111 PFAJRSFHQCUKQB-AWEZNQCLSA-N 472.889 2.108 0 1 JEAF COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1nccs1)CC2 14992300 QBQQKUIJMVCBHD-UHFFFAOYSA-N 454.552 2.310 0 1 JEAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)CSC 25169344 GZOSLAQJGMORBZ-BPQIPLTHSA-N 494.639 2.027 0 1 JEAF biogenic CN(C)S(=O)(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1 64550013 UTKKSDFXHDNITF-AWEZNQCLSA-N 459.597 2.476 0 1 JEAF O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(F)c2)CN1c1ccc(N2CCOCC2)c(F)c1 95589904 ZIAXKVCNOOOXBY-AWEZNQCLSA-N 471.457 2.244 0 1 JEAF CN1CCC(N2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CC1 96284359 TYNRILSGOVJYPH-UHFFFAOYSA-N 467.658 2.239 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CCNC[C@@]2(CCO2)C1 169699523 HQPPTVXRHFOPNW-NRFANRHFSA-N 457.535 2.086 0 1 JEAF C[C@@H](F)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206063318 VYWVYCQZDBDHHD-HYYIDZDKSA-N 452.906 2.411 0 1 JEAF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC(CC(=O)O)(CC(=O)O)C(=O)C3 217075727 JRUUFGVWOYBRQT-UKDVSSAZSA-N 457.523 2.003 0 1 JEAF CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 299877824 HYHNIECNCHZFJX-VLCRHTCISA-N 458.603 2.359 0 1 JEAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5CSCC(=O)N5)[nH]c4c3)cc2)CC1 587041809 GKZXQLVSTXEMSP-NRFANRHFSA-N 464.595 2.467 0 1 JEAF CC[C@@H](NC(=O)c1cc(C(=O)N(CC)Cc2nnn(C)n2)n2c1COCC2)c1ccccc1 1772602811 CISXVHHDZYCIAI-GOSISDBHSA-N 451.531 2.085 0 1 JEAF COc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2-c2cccc(CN3CCCC3)c2)cc1 2356847737 OZEGCECZORRFCV-YCAMKHIRSA-N 490.564 2.082 0 1 JEAF COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2cc(C)cc(C)c2)cc1OC 61927528 BLIAMPIMLVDEQN-HSZRJFAPSA-N 460.552 2.359 0 3 JEAF Cc1cccc(C)c1NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccc(O)cc1 199237237 UKBIMIAUEAEMIB-HSZRJFAPSA-N 459.568 2.053 0 3 JEAF COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN(C)C)on2)CC1 12481732 VNOALLZVWFKFKO-PMACEKPBSA-N 455.603 2.252 0 1 JEAF biogenic CCC[C@@H](Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 27210211 OIYNQSWZWOFEGU-MAUKXSAKSA-N 480.525 2.363 0 1 JEAF C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ncccn5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27620634 FHOAIIUVJNMYMA-BITMGFIESA-N 478.593 2.354 0 1 JEAF CCCCO[P@@](=O)(COCCOn1cnc2c(N)ncnc21)OCC(=O)OC(C)(C)C 28770112 CGFASBRWDXWEHA-HKBQPEDESA-N 459.440 2.179 0 1 JEAF CCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCN(C)CC3)n2)nc1C 40949453 HYBVREGIQZCBBE-UHFFFAOYSA-N 488.662 2.444 0 1 JEAF CCCCCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1O 85592506 TZMOXXWJZYCSER-LFDDEIAMSA-N 478.538 2.194 0 1 JEAF biogenic,in-vitro COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95566561 YKCDBQLHOOFCLT-DRSNIGMVSA-N 494.585 2.366 0 1 JEAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)cc2)CC1 95573606 FLSIZIVWLOTZPA-FCHUYYIVSA-N 453.564 2.428 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 95900596 OSBPWUGUGZAKLO-OXPRRSNCSA-N 471.598 2.412 0 1 JEAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95905613 LQSRROVOPBAANS-DBXWQHBBSA-N 459.474 2.291 0 1 JEAF COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)c(Cl)c3F)C2)nc(C)c1F 96173878 ORQCMGPTGLLMAF-APBUJDDRSA-N 454.840 2.192 0 1 JEAF O=C(O)CNC(=O)c1c(O)c2cc(Cl)cnc2n(Cc2ccc(C(F)(F)F)nc2)c1=O 103265043 CYJHUVHEMIOHMC-UHFFFAOYSA-N 456.764 2.032 0 1 JEAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCOCCOCCN)[nH]c4c3)cc2)CC1 587246903 YNFDKKALKAAJLF-UHFFFAOYSA-N 494.640 2.140 0 1 JEAF Cc1noc(C)c1S(=O)(=O)N[C@H]1CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356299071 VCKPIBJURQCRPA-APWZRJJASA-N 498.552 2.182 0 1 JEAF CO[C@@H]1C=C[C@@]2(C(=O)N(CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@H](N(C)C=O)C1 14694829 XEPJPIFQSAHGNY-ZOSUSCCZSA-N 464.518 2.375 0 1 JEAF biogenic C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O 15449372 VQODGRNSFPNSQE-FISBFHOMSA-N 472.446 2.013 0 1 JEAF C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21 43206366 FYEWVYNHLZNOSJ-NSISKUIASA-N 488.032 2.464 0 1 JEAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO)c1ccc(F)cc1 95676147 MGFIPLUDFSCRIT-NEWSRXKRSA-N 470.950 2.486 0 1 JEAF COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1 95885748 ZBTGSWDRRISCBN-PSWRPDDJSA-N 461.559 2.285 0 1 JEAF CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95888948 IBXZAUSKNMVPAH-MOXGXCLJSA-N 478.498 2.482 0 1 JEAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1 95900298 OYAAAFLFGWLAPV-UNXOBOICSA-N 454.479 2.140 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 95904840 BNVKKUAMILSBSI-JRGCBEDISA-N 450.532 2.027 0 1 JEAF CNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O 136319965 UCOIDXSDRFCYNR-BDAKNGLRSA-N 490.369 2.168 0 1 JEAF CC1(C)C(=O)[C@]2(O)C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@@H]12)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41 197432128 KZFPZDFHHOUZCZ-WDGQYQOASA-N 486.517 2.051 0 1 JEAF CCOC(=O)/C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc1ccc(F)cc1 584905028 XNNMMJDBDBVGGO-BVKKCUBMSA-N 489.588 2.057 0 1 JEAF in-vitro C[C@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C=C(c2ccccc2F)NO1 587157020 QTQLUZYEIXRQFX-XMMPIXPASA-N 451.502 2.243 0 1 JEAF CCCCCOc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587219003 NBRXXTQEOKSKLT-CHWSQXEVSA-N 499.362 2.198 0 1 JEAF CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CSc1nnc(N3CCCCC3)n1-c1ccccc1)N2C 618013156 CFBLBMJCAACYPJ-HSALFYBXSA-N 498.657 2.257 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCCSC2 961781688 GKVUTMGIUZGNFO-HWBMXIPRSA-N 467.591 2.101 0 1 JEAF CC(C)(C)OC(=O)N1CC2(C1)[C@]1(CCS2(=O)=O)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962717620 VDCWHBPEDRQPCH-MGPUTAFESA-N 474.501 2.336 0 1 JEAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4CC4)nn3)c2)c2cnccc21 1772599303 MCRWPTCPZNERRX-UHFFFAOYSA-N 459.510 2.497 0 1 JEAF CN1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccn2)CC1 1772641038 QAASCMLXNUVAEL-UHFFFAOYSA-N 459.558 2.340 0 1 JEAF COC[C@H](C1CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1)C(F)(F)F 1857619738 BNKMAJNPAKLWPN-OAHLLOKOSA-N 452.437 2.194 0 1 JEAF C[C@@H]1COCCN1C[C@@H](CN)NCC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21 1857629603 LPMXHRUCOIJLFK-XMSQKQJNSA-N 469.605 2.073 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccc2ccn(C)c2c1 95571545 BWTMYHAPSQQINJ-IECBHUPTSA-N 496.612 2.067 0 3 JEAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(F)cc3F)CN21)Nc1ccccc1 12530509 WWOHZWJZYGELHQ-QKLQHJQFSA-N 457.481 2.447 0 1 JEAF biogenic CN(C)S(=O)(=O)c1cc(F)ccc1C/N=C(\O)c1nc2n(c(=O)c1O)CCCC21CCCC1 35903113 APRAMCVZFQMZQM-UHFFFAOYSA-N 478.546 2.449 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)C 95854964 YTSQOGNEOBEISD-MCFFVMPBSA-N 479.574 2.408 0 1 JEAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CCC(F)(F)F 95881489 CPSLJULDKOVODL-YAJHFMINSA-N 453.436 2.220 0 1 JEAF CCCNC(=O)c1ccccc1N1CCN(CCCCn2c(O)c3n(c2=O)CCCC3)CC1 169716676 VLXCHEOVSQOMPV-UHFFFAOYSA-N 455.603 2.434 0 1 JEAF O=C(NCCO)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 299881382 NXFIQLCMUYXNLF-VXNXHJTFSA-N 495.576 2.082 0 1 JEAF COc1ncc(-c2ccc3nc(=NC(=O)N(C)C)[nH]n3c2)cc1NS(=O)(=O)c1ccc(F)cc1 473103995 NQQQYVBBWRJZAK-UHFFFAOYSA-N 485.501 2.255 0 1 JEAF NC(=O)C1=C(N)NC2(CCCCC2)[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963187000 RZUAOVBMXALILU-DJJJIMSYSA-N 458.868 2.115 0 1 JEAF COc1ncc(-c2ccc3ncnc(NC4CCN(C(C)=O)CC4)c3c2)cc1NS(C)(=O)=O 1857576553 SXAHEFIPXAUIPF-UHFFFAOYSA-N 470.555 2.495 0 1 JEAF COC(=O)CC[C@@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2)C(=O)OC 1857642634 FTBPCMZOZCHJRR-XBNGYDHASA-N 483.477 2.047 0 1 JEAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1F 2356291637 ZJLVIONCGGYQKH-YLJYHZDGSA-N 493.457 2.283 0 1 JEAF O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 6548604 BKUOGPOVSUYCLB-SIKLNZKXSA-N 454.527 2.212 0 3 JEAF CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CO)Cc1ccccc1)C(C)C 13369876 DLKMHHMITXDUFJ-FBILRYNDSA-N 497.636 2.326 0 1 JEAF biogenic CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCC3CCNCC3)[C@H]2C(=O)O)CC1)C(C)C 26289644 ITLMULMVJDJHEW-MOPGFXCFSA-N 480.606 2.233 0 1 JEAF COC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26574358 GHJXLPDOJOFHJL-VUEQVXDESA-N 467.522 2.004 0 1 JEAF Cc1nc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1 29130685 CDBUNSHQNIFGRK-WXFUMESZSA-N 494.592 2.040 0 1 JEAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCCCCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O 48999259 GRICHCCWLMUNBL-KIQACKJLSA-N 454.556 2.265 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C 82236777 DRFBMRAENQKVDH-ICSRJNTNSA-N 464.994 2.376 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O 95716973 VAZJMIZMRUUHAW-JLHGSKIFSA-N 488.610 2.171 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2ncc(Br)cc2C1=O 95728233 FHZSMPCPGRLCGK-QWQRMKEZSA-N 477.359 2.231 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCC1CC1 95884813 SGIKHKYUIFTMTE-WCIQWLHISA-N 451.951 2.398 0 1 JEAF O=C(Nc1ccccc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO 95906862 FPUMQEXGOLJBEM-DFQSSKMNSA-N 451.520 2.224 0 1 JEAF O=C(c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1)N1CCC(N2CCCC2)CC1 96284367 RPPFMIBFVHTWMX-UHFFFAOYSA-N 454.615 2.324 0 1 JEAF CC(C)(C(=O)NC1CC[C@H]2[C@@H](CC1)[C@@H]2C(N)=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100065691 OJTRJEAMMHBCDD-VVXSQCBMSA-N 467.536 2.407 0 1 JEAF CC(=O)O[C@H]1C[C@H](O)/C2=C/[C@H](OC(C)=O)[C@@H]3C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@@]1(C)C2)C3(C)C 238755645 QOEYTTFNPSJGJP-MKSBNKCPSA-N 492.565 2.175 0 1 JEAF CC(C)[C@H]1C[C@H](C)CC[C@@H]1OCC(=O)N1CCN(c2ncccc2C(=O)N2CCC[C@H]2C(N)=O)CC1 299845093 KZFOHXNNVXAILR-LGKPFJOYSA-N 499.656 2.298 0 1 JEAF CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@H]4[C@@H](CO)C[C@@H](OC)C(=O)[C@@]4(C)[C@H]1[C@]23C 2356432683 JBPPOEXCSLIUGX-BNURBARHSA-N 488.577 2.380 0 1 JEAF CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(OC)c1 3236209 MVIKQTBUJJXZJA-SFHVURJKSA-N 463.490 2.330 0 3 JEAF CCOC(=O)N1CCN(C(=O)CSc2nc3n(-c4ccc(Cl)cc4)[nH]cc-3c(=O)n2)CC1 104052380 CSGLLFIDWWVDOV-UHFFFAOYSA-N 476.946 2.107 0 3 JEAF O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(C[C@@H]2CCCCO2)CC1 13725852 PTSITFILNBCFEJ-IBGZPJMESA-N 453.543 2.277 0 1 JEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2Cn1ccnc1)OCCO3 27844342 DBEJHSGOSKXNGU-SANMLTNESA-N 486.484 2.096 0 1 JEAF N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F 28959157 ASFYIXILCUZSMU-WBMJQRKESA-N 487.408 2.454 0 1 JEAF CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O 40430905 DDYLEAUSYRMSGP-FIXSFTCYSA-N 496.652 2.255 0 1 JEAF COCCOc1ccc([C@@H]2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC)cc2)cc1 45286002 KASKTMSKBZKXPD-NRFANRHFSA-N 463.556 2.206 0 1 JEAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CC1 95879015 AAKCGZKQDJUETC-HHNBTSCLSA-N 473.573 2.445 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F 95901966 QSBPACLFOOFXHF-ODZKNYGOSA-N 472.460 2.115 0 1 JEAF O=C(Nc1ccccc1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO 95905062 WUBVHKKTSJJLMH-NEWSRXKRSA-N 451.520 2.224 0 1 JEAF CC(=O)Nc1ccc2c(c1)-c1c(c(C(=O)N3CCOCC3)nn1-c1ccccc1)CS2(=O)=O 112940586 MEDJQGQNXIYESM-UHFFFAOYSA-N 466.519 2.257 0 1 JEAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ocnc5C)C4)c3C2)cc1C 113570516 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488.562 2.412 0 1 JEAF C[C@@H]1[C@H](C(=O)N2CCC[C@@]3(C[C@@H](Oc4ccc(Cl)cc4)CO3)C2)S[C@@H]2NCNC(=O)[C@H]21 618016808 BZOKRGROYDKVDI-HCQZFLBHSA-N 466.003 2.240 0 1 JEAF CCOC(=O)[C@@]1([C@@H]2CCOC2=O)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962623164 KQUYBUYARXHECS-SDWUMEBZSA-N 475.494 2.457 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@H](O)[C@H]2O1)N1CCC(F)(F)C1 2356290105 JQVBYFWNEOFXHP-DRACIFKTSA-N 480.430 2.218 0 1 JEAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(Cl)c2)N1C 2356301185 XCGFBKKBOPVXOH-SRUXOGRHSA-N 463.022 2.131 0 1 JEAF CO[C@]12C[C@]3(C)CC[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@](C)(OC(C)=O)[C@@H]3CC1=C(C)C(=O)O2 2356669202 QLMXHUYYSGPPTL-XPJFOXBASA-N 496.553 2.349 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)OCc1ccccc1 61946428 STPKXVJXGDPGFM-NNMXDRDESA-N 473.574 2.071 0 3 JEAF COCCCN1C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C 199200980 QWIMQMJZSYQOHX-FQEVSTJZSA-N 450.624 2.006 0 3 JEAF 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474.993 2.319 0 1 JEAF COc1ncc(-c2cc3c(C)[nH]c(=N)nc3n(C)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F 1857642810 BKGXQRKGPFGJOA-UHFFFAOYSA-N 488.476 2.199 0 1 JEAF CO[C@]1(C)C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C 2356445365 ACIOZHFRIMBHBS-FZHLRLDDSA-N 480.554 2.024 0 1 JEAF CN(C)CCOC(=S)NC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1 28524624 XMYHIYNTUSZEBL-HNNXBMFYSA-N 458.519 2.338 0 1 JEAF Cc1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)sc(C(=N)N)c1C 36107691 SDBIUXZKYYTVNU-MSOLQXFVSA-N 489.642 2.045 0 1 JEAF O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOCCc3ccccc3)c2s1 40698315 QQNCJDJDOYBAJA-UHFFFAOYSA-N 464.609 2.492 0 1 JEAF Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1 43101623 JTTWBGCNSJRKAJ-DNQXCXABSA-N 490.585 2.335 0 1 JEAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3SC)C2)c1 82213852 IBWUVUVIPYAUST-MOXGXCLJSA-N 459.568 2.109 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCC1CCCCC1 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COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2CO)c1 95905543 MRSFTJQSJHGDQX-TYPHKJRUSA-N 480.970 2.018 0 1 JEAF CN(C)c1cc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3C2)nc(C(F)(F)F)n1 116822968 IIGOHRICMDAQQK-KBPBESRZSA-N 490.465 2.490 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 195182201 RSTBAYLBZBFSKD-DMDVSTPWSA-N 455.990 2.475 0 1 JEAF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C=C[C@]1(O)COC(=O)c1ccccc1 238739315 SHXCIOVODHNIGJ-APDHKMKFSA-N 468.458 2.233 0 1 JEAF COC(=O)c1cccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586937309 SNJZNRJNKSWSEX-GOSISDBHSA-N 495.561 2.464 0 1 JEAF COc1cc2c3c(c1)O[C@]1(c4sccc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O 587454273 XOVBRGYUKNKEFY-MHALITNNSA-N 497.554 2.436 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1[nH]ccc1Cl 962039623 ASPXARUZEYUFKN-FUDKSRODSA-N 480.952 2.449 0 1 JEAF CSc1ccccc1[C@@]1(CCCC(=O)O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213833 HPIMBZNUOWDFJE-QQMNAOGKSA-N 454.552 2.388 0 1 JEAF CN[C@H](C)C(=O)Nc1cc(-c2nccc3c(=O)n(C)n(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772614822 SGRAOLYSYQCFFM-GFCCVEGCSA-N 494.943 2.181 0 1 JEAF O=C(Nc1cc2[nH]nc(NC(=O)N3CC(F)(F)C3)c2cn1)N[C@H]1c2ccccc2OCC[C@H]1O 1772633873 KSMCXHWNAUGUSW-PBHICJAKSA-N 473.440 2.447 0 1 JEAF C[C@@H]1CN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)CC(=O)N1 1857617366 LDRWWDOZIPQKLY-GFCCVEGCSA-N 456.597 2.214 0 1 JEAF CCCCCOC(=O)[C@@H](N[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(C)C 1857655076 QLEDHKZUXACMMP-PYLBJUJXSA-N 454.468 2.322 0 1 JEAF O=c1n(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCC1 1857758390 KOBBVILQPKWRAF-FQEVSTJZSA-N 490.421 2.099 0 1 JEAF O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1 9540596 KTXWKAKPOXCIRK-UHFFFAOYSA-N 457.599 2.170 0 3 JEAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21 9677259 ZUODNWNKVGHGGJ-UHFFFAOYSA-N 455.580 2.498 0 3 JEAF CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(O)CC3)n2)nc1C 1553722 HAPJXJMSQIHATD-UHFFFAOYSA-N 462.576 2.084 0 1 JEAF CN1C(=O)N=C(Nc2nc(Cc3ccc4c(c3)OCO4)c(Cc3ccc4c(c3)OCO4)n2C)C1=O 13398849 HQQASSLVQSFKEA-UHFFFAOYSA-N 475.461 2.462 0 1 JEAF biogenic COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95703338 GDJLTWNORNDXNU-NJNPRVFISA-N 455.555 2.382 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)OCc1ccccc1 95861314 STPKXVJXGDPGFM-WOIUINJBSA-N 473.574 2.071 0 1 JEAF O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC[C@@H](N3CC(O)C3)C2)nc1 118788699 NAYKAMBMTPIGPM-HXUWFJFHSA-N 462.941 2.456 0 1 JEAF O[C@H](CNc1cc(-c2ncc3ccn(C4CNC4)c3n2)ccn1)CN1CCc2ccccc2C1 219777696 VWPCEHMJRAUOOY-HSZRJFAPSA-N 455.566 2.469 0 1 JEAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NC1CCN(C(C)=O)CC1 2356300244 COOYSDWHNFUVFY-JQOLTRQRSA-N 451.652 2.466 0 1 JEAF CNC[C@H]1C=CN(C(=N)NC)[C@H]2CC[C@@]34CCCCC(=O)[C@@]5(O)C[C@@]36C(=C5C(=O)O)C[C@@H](CC4)[C@@]126 2356373123 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C[C@H]1O[C@H](OCCCNC(=O)O[C@@H](c2ccccc2)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@@H](O)C[C@@H]1O 169358300 WJZOXYPIQKDZDV-FMELPNMUSA-N 465.543 2.401 0 1 JEAF CC(C)COc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1Br 587217231 BPFYQSQLNBVLGW-NEPJUHHUSA-N 485.335 2.184 0 1 JEAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587615128 WBYSOCUYCBDXDX-WVBUVRCRSA-N 487.511 2.487 0 1 JEAF O=C(Nc1ccn(CCO)n1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21 1772626173 BUFLLVVCHICEFI-FQEVSTJZSA-N 487.582 2.158 0 1 JEAF O=c1nc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2n(Cc3ccc(F)cc3)[nH]nc1-2 104179452 KEFIDHGGESREKD-HNNXBMFYSA-N 486.504 2.361 0 3 JEAF Cc1ccc(OC(=O)[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccsc2)cc1 2001394 DGNAUIYWRWICBR-RCJHGTSTSA-N 474.560 2.377 0 1 JEAF biogenic Cc1cc(O)c2c(c1)[C@@H]([C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O 14855215 QOELVAZTKSBQPZ-ZOLDSYQVSA-N 476.481 2.429 0 1 JEAF CC(=O)N[C@@H](O)CCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 29389304 MIWKBPHMEDNABW-DEOSSOPVSA-N 465.550 2.494 0 1 JEAF CC(C)NC(=O)CN1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 49068361 XIPZSRVODREROU-UHFFFAOYSA-N 461.607 2.364 0 1 JEAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C 82237147 MOXZVGJNEZOLTR-PZJWPPBQSA-N 458.603 2.484 0 1 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95860784 NEXLFLQFCDOFIH-WHSLLNHNSA-N 460.575 2.305 0 1 JEAF CCC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 95881091 QRHNSCSJQDAERZ-MYSJAJEPSA-N 458.518 2.449 0 1 JEAF C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(N(C)C)C(=O)[C@H]1C)C(C)C)c1ccccc1 101006200 BQOAAPVSVBFKFK-ORRPCADJSA-N 496.608 2.174 0 1 JEAF CCOc1cc([C@H](c2c(O)c3cc(C)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O 103237021 AFGDKMNBPDAUEU-GOSISDBHSA-N 479.489 2.071 0 1 JEAF O=C1[C@H]2C=C[C@@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccc(Br)cc1 105507479 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CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@@H]1C 2356565194 RNADGXHRZMPKTC-ZDONGCSASA-N 472.575 2.047 0 1 JEAF CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13821817 MULXJTJXJFYDDH-FQEVSTJZSA-N 466.494 2.306 0 1 JEAF CC(=O)NCCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 44681533 YWUNZTBWUWLUMY-WDOULJOOSA-N 486.638 2.263 0 1 JEAF biogenic OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 59051120 GEKMJNUTSMVHIA-RXFVIIJJSA-N 478.969 2.394 0 1 JEAF CCc1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N2CCNCC2)cs1 82072530 HFGHHTRVUADHGB-IBGZPJMESA-N 487.626 2.332 0 1 JEAF CCOCCN(CCOCC)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccccc1F 82152023 NCZOIHONVCGTRF-UHFFFAOYSA-N 461.538 2.346 0 1 JEAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C 95680969 UZIFITQVLPAXSK-JKSBSHDWSA-N 483.569 2.472 0 1 JEAF CCN1CC(C)(C)Oc2nc(N3CCOCC3)nc(-c3ccc(NC(=O)NOC)cc3)c2C1=O 142184764 SYKISNQWSREGDK-UHFFFAOYSA-N 470.530 2.296 0 1 JEAF NC(=O)c1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)ccc1F 143056011 KIMZPIYRCIUCII-QGZVFWFLSA-N 451.454 2.166 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)c1cnc2[nH]ncc2c1 169342467 RHOGMKTXIBDMGC-UHFFFAOYSA-N 468.583 2.137 0 1 JEAF C[C@@H]1Cc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1 169687279 XSHLCDBIVRVQGJ-ZGNKEGEESA-N 466.509 2.433 0 1 JEAF CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1 218304494 INYQGLQSPCDKJJ-AWEZNQCLSA-N 488.541 2.412 0 1 JEAF Cc1ncc(CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)s1 230841581 BRNKHERDLJYUNK-UHFFFAOYSA-N 455.924 2.443 0 1 JEAF in-vitro CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(=N)NO)(C3)C2 473133129 XYLBSISFKOMLOY-OAPRPUCWSA-N 452.552 2.150 0 1 JEAF COC(=O)c1cc(-n2c(O)c(CC(=O)O)c(CC(=O)O)c2O)c(Cl)cc1Br 587935659 DYXJPVCUEXHIIR-UHFFFAOYSA-N 462.636 2.345 0 1 JEAF NCCCC[C@H](N)C(=O)NCCCCCCCCCCCCNC(=O)[C@@H](N)CCCCN 653689086 YTFLKHSDLDBDRZ-VXKWHMMOSA-N 456.720 2.032 0 1 JEAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl 1772616460 YRTBOCDNCJABSN-FRQCXROJSA-N 495.971 2.288 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356329178 WMLRWIUGAVHWON-AMUINCDKSA-N 483.462 2.321 0 1 JEAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC(=O)N1[C@H]1OC(=O)c2ccccc21 2105173 DPBPWXVZFNJJOC-MZKRTTBSSA-N 461.474 2.228 0 1 JEAF biogenic O=C1c2ccccc2C(=O)N1CCSC[C@@H](CO)SCCN1C(=O)c2ccccc2C1=O 3597128 OREAFLROAQETFC-OAHLLOKOSA-N 470.572 2.406 0 1 JEAF COC(=O)/C(=C/c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 13442368 JEKHBKFOVQCPRN-XSFVSMFZSA-N 478.530 2.480 0 1 JEAF O=C(OCN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O)[C@@H](O)c1ccccc1 26291312 NGNUHCZCJQFMBO-PKTZIBPZSA-N 480.542 2.421 0 1 JEAF CCCCNC(=O)[C@H](c1ccccc1)N1C(=O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 28523945 PSIRPKZLHLWRBQ-FUDKSRODSA-N 465.550 2.145 0 1 JEAF Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95675932 FWLXELJMTMEYKB-FKBYEOEOSA-N 484.578 2.303 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687490 REXPPFZBLNINOP-IEGUWTFLSA-N 498.580 2.313 0 1 JEAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1 95899864 PGELVIHZHMTWGS-RAKJYXHLSA-N 455.511 2.478 0 1 JEAF O=C(Nc1ccccc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO 95905056 WUBVHKKTSJJLMH-UHOSZYNNSA-N 451.520 2.224 0 1 JEAF CC(C)OC(=O)N1CCC(Oc2ncnc(N3CCc4cc(S(C)(=O)=O)ccc43)n2)CC1 103259842 YGZQGESCDBWFBD-UHFFFAOYSA-N 461.544 2.358 0 1 JEAF COC(=O)/C=C1/C[C@@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc3c(c4c2[C@]1(C(=O)C(=O)OC)CO4)OCO3 142811370 IHGCEHKNZOZFOE-DUNXGIQYSA-N 474.462 2.167 0 1 JEAF CS(=O)(=O)C1(c2nc(-c3c(F)ccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1 218141109 DIJSYDFUKMEJRI-CQSZACIVSA-N 488.541 2.412 0 1 JEAF N#CN1CC[C@@H](NC(=O)[C@H](CCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1 621431428 FZOTWUXOTXRGRR-YADHBBJMSA-N 479.537 2.269 0 1 JEAF COc1c2c(c(C)c3c1[C@H](O)[C@@H]1[C@](C)(C[C@H](O)[C@]4(O)C(C)(C)OC(=O)CC[C@]14C)O3)COC2=O 2356346905 CUNPJMRNOPWCFF-FKJKCTQASA-N 476.522 2.092 0 1 JEAF COc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4ccc(C(F)(F)F)cc4)C3)C2=O)cc1 2356518066 DREIOMBRBNBYAW-FPOVZHCZSA-N 489.494 2.273 0 1 JEAF O=c1c(F)cn2c(=O)n1CCCCCCCn1c(=O)c(F)cn(c1=O)CCCCCCC2 6001931 SRRSHKJVEYSPPG-UHFFFAOYSA-N 452.502 2.226 0 1 JEAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@@](OC)(C[C@H](O)[C@]3(C)[C@@H]1C2)OC4(C)C 13374472 UHBMKIHOBUKYRH-DBHSBMAUSA-N 490.549 2.384 0 1 JEAF in-man N=C(N)c1cccc(NS(=O)(=O)CCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 26844801 HLJNQNGMNQDNIZ-UHFFFAOYSA-N 458.565 2.269 0 1 JEAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1O 28708060 UZLBISOFSAIAQU-UHFFFAOYSA-N 495.971 2.416 0 1 JEAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc5c(c3)NC(=O)CO5)C4)c2n1 28817450 GRJQZUTWEJJCGO-MRXNPFEDSA-N 470.489 2.442 0 1 JEAF 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CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)CCNC(=N)COCc1ccccc1)C(=O)OC(C)(C)C 45193073 CCKWVJAKRUIHKJ-SFHVURJKSA-N 499.630 2.420 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCO)c1 82197158 BDPYIOHJIBZYPL-IRLDBZIGSA-N 456.539 2.045 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C 95708487 BNYBXDVGMPRXQX-JKSBSHDWSA-N 472.561 2.128 0 1 JEAF CCC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95710224 NNUDPGVLDAOUED-ZENOOKHLSA-N 463.394 2.086 0 1 JEAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1 95905610 LQSRROVOPBAANS-UEXGIBASSA-N 459.474 2.291 0 1 JEAF CNC(=O)c1ccccc1Nc1ncnc(Nc2cc(CCC(N)=O)c(OC)c(OC)c2)n1 96273911 LRBQVMYFUFNPGR-UHFFFAOYSA-N 451.487 2.154 0 1 JEAF N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 96941596 CBENHWCORLVGEQ-RBZQAINGSA-N 459.546 2.096 0 1 JEAF in-vitro C[C@H](Nc1cccc(F)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299829923 TTZWOTKYWNLLRZ-KRWDZBQOSA-N 482.560 2.135 0 1 JEAF CN1CC[C@@H](c2cc(N=c3ccnc(N(C)Cc4ccc5nc[nH]c5c4Cl)[nH]3)n[nH]2)C1=O 473086859 CYXJGDDHTZEOTA-ZDUSSCGKSA-N 451.922 2.477 0 1 JEAF CN(C[C@@H]1NC(=O)[C@H]2SCC[C@H]2N1)C(=O)c1csc(COc2ccc(Cl)cc2)n1 618014721 GQUWAMYRKDGDBS-KMFMINBZSA-N 452.989 2.367 0 1 JEAF CCN(C)c1ncc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)nc2)s1 1772598005 ZWWQXZIHGFOCLY-UHFFFAOYSA-N 458.569 2.447 0 1 JEAF C[C@]1(c2ccc(S(=O)(=O)NC3CC3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857600298 YEEWUKJPGGDKDH-OAQYLSRUSA-N 463.462 2.055 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356329181 WMLRWIUGAVHWON-RNDWMSIDSA-N 483.462 2.321 0 1 JEAF COc1cc2c(cc1OC)CN(C(=O)C[C@H]1CCNC[C@H]1Cc1cc(CN3CCOCC3)on1)CC2 2356850698 PSNBZJUSTSQJSQ-TZIWHRDSSA-N 498.624 2.267 0 1 JEAF COc1cc(SC)ccc1C(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=CC(=O)O)cc3C(=O)N2C1 2356856736 SDCOTQNIEOGBFU-IFXJQAMLSA-N 481.530 2.480 0 1 JEAF CC(C)CCNC(=O)[C@@H](C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27216786 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CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95891965 HUYMYVHHWCSOLP-NBCNXNJRSA-N 467.522 2.464 0 1 JEAF CC(C)=C1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O 96923256 LCHQPVCRYDVSTJ-BRBPODBZSA-N 485.544 2.151 0 1 JEAF CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](CC(N)=O)(C3)C2 100065640 PZSFNOREFIEVJQ-QKDVBVDBSA-N 456.587 2.262 0 1 JEAF CC[C@H]1CC2(CCN(C[C@@H](O)c3ccc4c(c3C)COC4=O)CC2)C(=O)N1C1=CC(=O)OC1 220387069 OGTISSLCALEKCM-HRAATJIYSA-N 454.523 2.233 0 1 JEAF O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CC[C@@H](O)C3)CCC[C@H]21 299834862 ZTJTUFWQZLVAEU-VZKMNXCRSA-N 498.407 2.038 0 1 JEAF O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccncn2)CC1 1772633326 SYUAOVBXCYHPOL-UHFFFAOYSA-N 452.482 2.169 0 1 JEAF CN(C)[S@@](C)(=O)=Nc1ccc(-c2nc3[nH]c(O[C@@H]4CO[C@@H]5[C@H](O)CO[C@H]45)nc3cc2Cl)cc1 1772641703 LYVGNPWMSIYRLL-JSDGMSPDSA-N 493.973 2.390 0 1 JEAF COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)CC4)nc3n2)cc1Cl 1857576391 VIVXOSVUPRMYMR-UHFFFAOYSA-N 451.936 2.149 0 1 JEAF CC(C)C[C@@H](NC1CCOCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911583803 AKVSSJSDJAAVMC-PKTZIBPZSA-N 467.614 2.438 0 1 JEAF COCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCc1ccco1 2356315687 GBUYYLGNNXWQNT-ZTZISTBDSA-N 491.610 2.443 0 1 JEAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2)C1 61878092 BZGALGRMXVFEGH-JICACKBISA-N 450.536 2.372 0 3 JEAF COC(=O)C1(C(=O)OC)[C@H]2CCCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(C)=O 263590575 YXUQQZMXMFBCCI-IPMKNSEASA-N 451.541 2.238 0 3 JEAF O=c1nc2n(c(O)c1[C@@H](c1ccccc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 8672430 GSTAIHQKLFYJGY-ZDUSSCGKSA-N 456.549 2.383 0 1 JEAF CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)C1=C(Cl)C(=O)[C@@](O)(CO)[C@]12C 38941695 OEQVWIAOBFYYLM-CNYNQICNSA-N 458.979 2.072 0 1 JEAF biogenic COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@H](N)C3)cc2)c1 40935828 FYWWKHXVQSEYSE-AVRDEDQJSA-N 486.594 2.050 0 1 JEAF CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4cccc5c(=O)[nH][nH]c(n3)c45)CC2)cc1 59278665 JTCBWEHMCWPRHW-UHFFFAOYSA-N 466.567 2.429 0 1 JEAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82119596 ASLPSRPTPAVMTK-INIZCTEOSA-N 451.531 2.355 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)c1 82218686 CQOOHPKBENFDRQ-HARLFGEKSA-N 470.566 2.433 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O)OCC 82219052 OWWQSOKJUGGCHG-HLAWJBBLSA-N 484.530 2.368 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 82219258 LDOBOJSJGOWBDP-ZZOQKNASSA-N 464.559 2.009 0 1 JEAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccc(Cl)c1 95568428 KSHGYKMGUCEKKM-BSIFCXSSSA-N 477.974 2.271 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95713963 GFMURMVTWAAFPZ-PSXGJVDISA-N 480.609 2.492 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C 95853500 HNAHSZOZZNPVNF-LVBDUCALSA-N 499.674 2.415 0 1 JEAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 95886706 XHOXYOPPGWEWHW-XDNAFOTISA-N 459.465 2.373 0 1 JEAF O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3n[nH]c4ncc(F)cc34)ncc2F)C1)N1CCOCC1 143658750 KTVIODNYGVQYPV-UONOGXRCSA-N 458.473 2.458 0 1 JEAF CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4F)nc3C(N)=O)cc2)CC1 150001911 RFYVLIYJZUYOAT-UHFFFAOYSA-N 454.531 2.443 0 1 JEAF NC(=O)c1cc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1cccc(F)c1 299868371 RGJWRFLJHARVOI-UHFFFAOYSA-N 494.527 2.029 0 1 JEAF CCOC(=O)C[C@H](NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)OCO2 3791580 DMRHYZGJXQBDMR-KRWDZBQOSA-N 454.483 2.229 0 1 JEAF CC(C)Nc1ccc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13528352 ZCPXZBSZFSAVGC-UHFFFAOYSA-N 476.537 2.216 0 1 JEAF CN1C(=O)N(c2ccc(C(=N)N)cc2)C(=O)C12CCN(C(=O)C[C@@H](CC(=O)O)c1ccccc1)CC2 13560401 QQPOKGLHLRLFHQ-IBGZPJMESA-N 491.548 2.379 0 1 JEAF COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)c1 20106262 UXADTYIGTVVFMO-XMLSHEPFSA-N 465.550 2.396 0 1 JEAF COc1cnc(-c2cccc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819966 UFJZFRZBLXMPSG-UHFFFAOYSA-N 484.516 2.383 0 1 JEAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 82193628 CUVCTVRYFUODRM-URVUXULASA-N 495.580 2.402 0 1 JEAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@H](C)[C@H](C[C@@H](OC(C)=O)[C@@]12COC(C)=O)[C@]43O 257509770 PCARXYHNISKVGD-CVJINTFESA-N 487.593 2.437 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1F 473171514 ZLXWSLPWPAEXHV-GUXCAODWSA-N 492.490 2.200 0 1 JEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1[C@H](O)[C@H](O)[C@H](O)COCc1ccccc1 587606317 DMFDMKJXQRTUNC-XGYAQCBKSA-N 452.459 2.022 0 1 JEAF CO[C@H](CC(C)C)[C@@H]1c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 961788002 PJPWQBKEHZJOLT-JBXUNAHCSA-N 481.593 2.480 0 1 JEAF CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C[C@@H](O)C1 1857585824 IGGVCECLLVIJIG-AWEZNQCLSA-N 459.902 2.168 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@H](O)[C@@H]2O1)N1CCC(F)(F)C1 2356295535 WHCVUGGRDBVBME-FVNRHKFKSA-N 464.431 2.339 0 1 JEAF C[C@@H](CCC[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356687072 CLNZRUHMYVMUAU-MZKJVDIOSA-N 468.675 2.468 0 1 JEAF C[C@H]1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)c(Cl)cc2S)=NN1 5579336 HJMFINQPYYWNJT-VIFPVBQESA-N 457.940 2.151 0 1 JEAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H]1CCCO1 13759553 CZPUWGZBBOMJKE-UFYCRDLUSA-N 461.559 2.087 0 1 JEAF O=C1NC[C@H](c2ccsc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 28827321 SQGMZUYNMBXPCG-RHSMWYFYSA-N 454.556 2.195 0 1 JEAF CC[C@@H](C)[C@H]1NC(=O)[C@H](C)[C@H](O)C[C@@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 29041947 QOCRZHBXYGQZJC-GAGJQVBHSA-N 468.635 2.398 0 1 JEAF O=[P@@](O)(Oc1ccccc1)O[C@H](CNS(=O)(=O)c1ccc(F)cc1)CN1CCOCC1 40404318 PRPFQUPNAOSQLR-GOSISDBHSA-N 474.447 2.001 0 1 JEAF NCCN(CCO)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82075514 XZLSIXRFKAZDLO-NRFANRHFSA-N 497.621 2.024 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 82193211 GQXUTICLVZWWBZ-ODGPQVTHSA-N 495.576 2.241 0 1 JEAF CCCCC[C@H](C[C@H](O)CCc1ccc(O)c(OC)c1)SC[C@@H](N)C(=O)NCC(=O)O 299853961 SAGGQWOLWQGACS-KZNAEPCWSA-N 456.605 2.295 0 1 JEAF COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)CN(C)C)C4)cc(OC)c1 1857613858 HQHFILMGEBTBTN-UHFFFAOYSA-N 456.568 2.164 0 1 JEAF O=C(O)c1ccc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(NCc5ccco5)ncnc43)C2)cc1 61927372 PPVHNFKPXSXOFO-RBUKOAKNSA-N 464.482 2.122 0 3 JEAF Cc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 61946392 VOGIWUFDXLFNKS-DXIQSLLYSA-N 473.574 2.242 0 3 JEAF C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C\c1ccc(OC(=O)c2ccccc2)c(OC)c1 2749131 IQBZZAPJOSRGSX-STZFKDTASA-N 456.454 2.331 0 1 JEAF COc1cc([C@@H]2[C@@H](O)N(C)C(=O)[C@@]23CCC(=O)N3C)c(Br)cc1Br 13312513 MLOALGRVDHEDCC-IIAWOOMASA-N 462.138 2.085 0 1 JEAF biogenic CCCCS(=O)(=O)N[C@H](C[C@H]1CC(c2ccc(OCC3CCNCC3)cc2)=NO1)C(=O)O 13760799 KRUSDHIFSCLRHT-TZIWHRDSSA-N 467.588 2.121 0 1 JEAF N[C@@H](Cc1ccccc1)C(=O)N=[S@@](=O)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1 26947851 LYQZRHKGUGCTCB-KBEDJVHFSA-N 493.585 2.422 0 1 JEAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1cccc(C(F)(F)F)c1 28255316 YFFMDDKUMDUYHH-UTUOFQBUSA-N 451.323 2.096 0 1 JEAF CC(=O)OC[C@@]1(O)[C@@H]2[C@H](C[C@H]1OC(C)=O)C(COC(=O)CC(C)C)=CO[C@@H]2OC(=O)CC(C)C 31169176 ZQPPJHUOJWNFMW-UOBOAIMASA-N 484.542 2.267 0 1 JEAF biogenic CCCN[C@H]1COCCN1c1nc(N2CCCc3ccccc32)nc(N2CCOC[C@@H]2NCCC)n1 58603131 GZWWDYCNFXXVOW-DHIUTWEWSA-N 496.660 2.281 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CNC(=O)OCc2ccccc2)C1 82200315 VUWIRUWDTKSPHO-CZYKHXBRSA-N 475.586 2.119 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95727870 HAKSPKZLEOSVQM-YZZKKUAISA-N 482.581 2.249 0 1 JEAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95862489 RBXDDGURSNBVCE-HYFFOGBASA-N 461.584 2.235 0 1 JEAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4cccc(OC)c4)ccc3O[C@H]2[C@H](CO)O1 95900246 YUJPPMQDMPRDFH-LGCHTUQSSA-N 490.578 2.407 0 1 JEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc4c(cc3[nH]2)OCCO4)cc1 586940341 NALKWTBYYABSEW-SFHVURJKSA-N 456.524 2.285 0 1 JEAF NS(=O)(=O)c1ccc2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587369708 NTGUEVVFEHVYQL-DENIHFKCSA-N 454.435 2.385 0 1 JEAF COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OC 587386005 WNLZVSJIXAFZDH-QHCPKHFHSA-N 468.441 2.442 0 1 JEAF CC1(Nc2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)CCC1 1772611821 HTGPROBTJZBSOK-ZPUIDXCVSA-N 457.556 2.328 0 1 JEAF CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C[C@H](O)C1 1857585825 IGGVCECLLVIJIG-CQSZACIVSA-N 459.902 2.168 0 1 JEAF O=C(NCc1ccccc1Cl)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CCC1 95879617 PQLIHOQMYOIKQS-QPAOKJHLSA-N 455.942 2.108 0 3 JEAF CSCc1nc2c([nH]c1=O)[C@H](C)[C@@]1(C(=O)N(C)c3ccccc31)[C@]1(O)CCC(C(=O)O)=C21 14587055 HFXOVDHQTGZBCE-MFJUMASVSA-N 453.520 2.028 0 1 JEAF biogenic O=S(=O)(NS(=O)(=O)N1CCc2c(Cl)cccc2C1)N1CCc2c(Cl)cccc2C1 28240786 QBSAHRHMZDLARR-UHFFFAOYSA-N 476.407 2.489 0 1 JEAF OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C5CCC(CC5)[C@@H]4c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 31490687 QCIKUTXSFDIBHH-NNZYOHHOSA-N 485.972 2.476 0 1 JEAF CC1=C(CO)C(=O)O[C@@H]([C@@H](CO)[C@H]2CC[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 31870937 UCOUIXCKSZUAKU-PEWVVSITSA-N 488.621 2.309 0 1 JEAF Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)C2)nn1 45484654 WAXBCNOZDSBPAE-UHFFFAOYSA-N 499.355 2.028 0 1 JEAF CCCNCCCCC[C@H](CC)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49051428 APKVRYIJPJUEJF-UQEZQTQMSA-N 452.625 2.100 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCc1ccco1 82071007 GUCCGKUPUYOURI-IBGZPJMESA-N 456.524 2.485 0 1 JEAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCCN1CCCC1 95675333 SLCLMSLRMDGYCU-IPMKNSEASA-N 472.508 2.338 0 1 JEAF C[C@@H]1CCCCO[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1 95860591 HNAHSZOZZNPVNF-FZONSQQESA-N 499.674 2.415 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95868273 BCMMZURQTUEPCC-PONJGIIJSA-N 469.542 2.081 0 1 JEAF CC(C)(CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(F)c1F 103270275 SPQKFENJXZRGIN-SIYHKTPKSA-N 469.554 2.208 0 1 JEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1 117621431 PKJGGTOIXPZMCZ-KDURUIRLSA-N 469.615 2.500 0 1 JEAF C=CCN(CC(=O)O)C(=O)[C@@H]1CCCN1Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1 205936586 NNKCBNYPRAUWBJ-KRWDZBQOSA-N 488.541 2.454 0 1 JEAF COc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C3 218939215 MUNQTGIBBXEREZ-RYRVMRHHSA-N 471.557 2.081 0 1 JEAF CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cc(F)cc2c(=O)n1-c1cncc(F)c1 220860030 IRNQFBPHRHTBTD-INIZCTEOSA-N 474.435 2.320 0 1 JEAF COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1 1857551603 CVZQWBYELVPVGF-UHFFFAOYSA-N 495.469 2.094 0 1 JEAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@]21C 2356637490 URAXMDRNBWMLGC-KYXLLBKTSA-N 478.538 2.120 0 1 JEAF O=C(CN1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCCO2 203475286 PEXINDRPLKKAPS-UHFFFAOYSA-N 454.483 2.411 0 3 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](OCCN(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45255280 AKPQPDAOEGXSIR-DJCPXJLLSA-N 465.974 2.388 0 1 JEAF O=C1O[C@@H](COC(=O)N2O[C@@H]3C=C[C@H]2CC3)CN1c1ccc(N2CCS(=O)CC2)c(F)c1 45365709 MGTBAHRLDWOWJG-USXIJHARSA-N 465.503 2.191 0 1 JEAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196923 XQVURGHTBYWABN-KYPHJKQUSA-N 488.588 2.429 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198674 QHOWSDCPDBCWQW-FKVLARQCSA-N 461.603 2.068 0 1 JEAF CN(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 82200909 QMKYVARKVGXGKJ-UHFFFAOYSA-N 474.521 2.341 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](C)O)OCC 82220407 AHAGYLZQFGOWPR-QRQLOZEOSA-N 462.524 2.316 0 1 JEAF Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95675187 RYZOUXVVIYMMJY-FDFHNCONSA-N 482.562 2.079 0 1 JEAF C[C@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)c1ccccc1 95677442 UDMIDSQAUXVXMN-SXTKRDDTSA-N 453.495 2.489 0 1 JEAF CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95833569 RAWZADNKXQBMBA-AUSJPIAWSA-N 465.547 2.066 0 1 JEAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95859560 LIDWFCLAMCLFLQ-AYSMAOOMSA-N 470.526 2.499 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1 95899307 NXBFLPXEGKJXRA-USHXRURQSA-N 458.555 2.495 0 1 JEAF COC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900142 WYEDUFWRPDFXLO-FZDNCAFZSA-N 463.508 2.054 0 1 JEAF C[C@@]12CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@@H]4CC[C@]3(C[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 169335068 KFAGDIJESKSELW-NILPKDISSA-N 482.614 2.059 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 299881559 OEOPGHDPUDUSKY-MISYRCLQSA-N 450.576 2.310 0 1 JEAF O=C(CCN1CCOCC1)Nc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1 653696827 GBLLQMVUMNKQFB-UHFFFAOYSA-N 483.388 2.415 0 1 JEAF O=S1(=O)C[C@H]2C[C@@H](C1)N(c1nc(O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)n1)C2 1772622810 YULOZNRYKDQUBA-JQHSSLGASA-N 480.594 2.185 0 1 JEAF COc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 1857577674 STARCPGIQQHSJB-UHFFFAOYSA-N 458.565 2.384 0 1 JEAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1F 2356291596 YLYZDMMLUVJSPG-ICSRJNTNSA-N 477.458 2.403 0 1 JEAF CC1=C(CO)[C@H](O)[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=C[C@H](O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]13 2356542450 RCKPMDAOJSMYQM-NUASUIBRSA-N 467.606 2.284 0 1 JEAF Cc1cccc(C)c1[C@H](CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 49050096 ILLKQYDOVAQDLP-QDYVOVHASA-N 475.549 2.299 0 1 JEAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCO)cc1OC 82192879 VCDJPQJPSYTENU-QFBILLFUSA-N 462.930 2.266 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)CC1CC1 95862213 DOJFHYNPIZMMGK-YVHKJVDXSA-N 467.570 2.291 0 1 JEAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95889320 RNBSGQWBYJCIEH-QSFXBCCZSA-N 457.552 2.446 0 1 JEAF O=C(Nc1ccccc1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO 95905060 WUBVHKKTSJJLMH-BHIYHBOVSA-N 451.520 2.224 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2CO)c1 95905459 WWSCTDIXSASFCN-JBACZVJFSA-N 482.986 2.242 0 1 JEAF CC(C)CCn1c(=O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccn21 100424938 LLRZXFYVJFNKSK-UHFFFAOYSA-N 492.579 2.422 0 1 JEAF COc1cc([C@H]2Oc3c(O)ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3[C@@H]2CO)ccc1O 100822252 QYCJAWYDGRZSTO-ZORKAMMPSA-N 482.441 2.405 0 1 JEAF endogenous,in-man NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)CNCC3CC3)cc1-2 147232348 HGNKXSSBMBKANV-UHFFFAOYSA-N 459.506 2.404 0 1 JEAF CCn1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1 149176071 FQCFVYHZVLXBNC-KRWDZBQOSA-N 498.632 2.482 0 1 JEAF O=C(CN1CCC(C(=O)c2ccc(OCC3CCC3)cc2)CC1)NCc1nc(=O)c2c([nH]1)CCOC2 208822956 JJHZDQRUCBOSIK-UHFFFAOYSA-N 494.592 2.233 0 1 JEAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586962226 CKIJHMLBHVNEEK-GOSISDBHSA-N 456.572 2.360 0 1 JEAF Cn1c(=O)n(C)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)CC(=O)c3ccc4c(c3O2)CCCC4)c1=O 587517617 QZTLTJUFCUKQAM-NDEPHWFRSA-N 487.556 2.174 0 1 JEAF CC(=O)c1ccc(-n2cc([C@@]3([C@@H](C)n4cncn4)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)nn2)cc1 963521819 CINSPZRZSZGYSX-RQYMNKHTSA-N 487.520 2.179 0 1 JEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](CN2C(=O)c3ccccc3C2=O)N1 963665074 FYRZMAADHRYGQE-KMDXXIMOSA-N 499.523 2.056 0 1 JEAF NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1 1772586421 XSQZKIYYNMLQDH-UHFFFAOYSA-N 471.505 2.297 0 1 JEAF [C-]#[N+]c1cccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4C)C[C@H]3CO2)c1C 1772609698 BJADLHSHKJKDPK-SIKLNZKXSA-N 458.526 2.052 0 1 JEAF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(CO)[C@H]4[C@@H](O)C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356521697 IROGPDLPDYVVFG-VCWCOGASSA-N 474.550 2.045 0 1 JEAF CCC[C@H](CC)CCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N1 2356699234 KQXRGECLBVIUTE-FBHSLPMESA-N 495.709 2.132 0 1 JEAF CCOC1=C(c2ccc(O)cc2)[C@@](Cc2ccc(O)c(C[C@@H](O)C(C)(C)O)c2)(C(=O)OC)OC1=O 2356717405 QUSUCMRGJBZSBW-IBVKSMDESA-N 486.517 2.231 0 1 JEAF Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 72135937 SGSHKHYPSYTKEK-WMTXJRDZSA-N 463.534 2.222 0 3 JEAF 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0 1 JEAF O=S(=O)(c1ccc2nc(C(F)(Br)Br)[nH]c2c1)N1CCOCC1 587086519 CAOOSGWZGUXFHO-UHFFFAOYSA-N 457.119 2.453 0 1 JEAF CCCCS[C@@H]1N[C@@H]2[C@H](C(=O)NC(=O)N2C)N1C[C@@H](O)COc1cccc2ccccc12 618016650 SRNRXLUXCPYASA-LOODEUFTSA-N 458.584 2.178 0 1 JEAF CNC(=O)c1ccccc1N=c1[nH]c(=Nc2ccc(N3CCOCC3)cc2OC)[nH]c2[nH]ccc12 1857592578 IPNBQVLWUWVOMB-UHFFFAOYSA-N 473.537 2.494 0 1 JEAF COC(=O)C=C1CC[C@@H]2[C@H]([C@@H]1C)[C@H](O)C(=O)[C@H]1[C@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]21C 2356428205 BBEAHOUIYIYHLI-ZJGFTEOCSA-N 450.528 2.219 0 1 JEAF O=C1C=C[C@]23CC[C@@H](O)C[C@@H]2Oc2ccc(cc23)C=CC(=O)N2CCCN(CCCCN1)C2 2356674086 UFOFLILZAYNLQQ-SEIBCYHCSA-N 451.567 2.201 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)no3)nc2n(CCC)c1=O 13559761 ZPOGAROKPIBRMR-UHFFFAOYSA-N 496.480 2.108 0 1 JEAF O=C(Cc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1 13778923 CBKFNXPELRPUMF-VWLOTQADSA-N 464.953 2.182 0 1 JEAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1cccc(OC)c1)N(C)[C@H]2c1cccc(OC)c1 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CCOC(=O)C1=C(N)OC2=C(OC(CO)=C[C@@]23NCCc2ccc(O)cc23)[C@@H]1c1ccc(OC)cc1 963343874 YANNDSQSIUZMHI-ZBLYBZFDSA-N 492.528 2.407 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)c(F)c4)C[C@H]3CO2)c1C 1772649078 QRDHTEJMUGASER-JXFKEZNVSA-N 480.479 2.022 0 1 JEAF COc1cccc([C@@H]2NCCO[C@H]2Oc2cc(F)c(S(=O)(=O)N=c3nc[nH]s3)cc2F)c1 1857639572 CYLMLRCAQHLIPV-ROUUACIJSA-N 484.506 2.114 0 1 JEAF CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)N(C)C)ccc1O2 787954 LTONCTAADJWQSB-HSZRJFAPSA-N 498.624 2.454 0 1 JEAF COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCC(C(N)=O)CC2)[C@H]1c1ccc(F)cc1 3657529 LICAUTLBQMQIOW-FCHUYYIVSA-N 453.514 2.477 0 1 JEAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1ccc(OC)nc1 13681457 GWGHONLCHRTMPN-QKNQBKEWSA-N 458.540 2.118 0 1 JEAF CC1=C(C(=O)N2CCN(C(=O)c3ccco3)CC2)C2(CCN(Cc3ccccc3)CC2)OC1=O 20531704 RPDJNZCTQYOJHF-UHFFFAOYSA-N 463.534 2.472 0 1 JEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccncn5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27618621 RSLHAUPDBSNBRG-YISPPMGBSA-N 478.593 2.354 0 1 JEAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(Cl)c1 32036264 KGHLLVUWZFSJMY-HNNBLBDISA-N 499.844 2.307 0 1 JEAF CC#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1ccc(OC)c3ccccc13)c(=O)n2C 34210422 HZLSPAMVOSFVEA-IBGZPJMESA-N 486.576 2.058 0 1 JEAF COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)C=CC3=O)c2)cc(C(=O)OC)c1 34858611 AMKHILUZAJHHOT-UHFFFAOYSA-N 478.866 2.143 0 1 JEAF CC(=O)N1c2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c(Br)cc2C[C@@H]1C 40450704 SVSOWLPOKFXDTB-ZDUSSCGKSA-N 496.383 2.486 0 1 JEAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2CC3=O)nn1 45352257 OZCKGAYQFDCMIW-NRFANRHFSA-N 458.518 2.483 0 1 JEAF CN([C@@H]1CCc2c(CC(=O)O)c3ccc(S(C)(=O)=O)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 66102387 QUJFXQDGLUHQBS-OAHLLOKOSA-N 494.566 2.447 0 1 JEAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCCCN3CCCC3=O)c2cc1OC 82131375 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COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)Cc4ccccn4)[C@H](CO)O3)nn2)cc1 95905836 GHSXZBOEMXWJDG-XPNTWCBSSA-N 451.527 2.006 0 1 JEAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@H](C)[C@@H](C[C@@H](OC(C)=O)[C@@]52COC(C)=O)[C@]63O)CC[C@@H]41 137751892 PCARXYHNISKVGD-PZAFRPIBSA-N 487.593 2.437 0 1 JEAF Cn1ncc(NC(=O)c2nc(C3CC3)c([C@@H]3CCCO3)nc2Nc2cncnc2)c1C(=O)NCCF 169701782 KILCKYDWVCBAIW-INIZCTEOSA-N 495.519 2.424 0 1 JEAF O=C(Cn1ccc(C(F)(F)F)n1)Nc1cncc(C(=O)c2cn(C3(CO)CC3)c3ncncc23)c1 169708037 GIZNSMUVWKFORT-UHFFFAOYSA-N 485.426 2.393 0 1 JEAF N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N1CC[C@H](CC(N)=O)C1 223212016 QEPLYHPIGBPQHX-GOSISDBHSA-N 499.579 2.083 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)CNC(=O)OCc2ccccc2)C1 299885671 VUWIRUWDTKSPHO-CIAFKFPVSA-N 475.586 2.119 0 1 JEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587229765 BVUWILRLNMZHEB-UHFFFAOYSA-N 465.554 2.343 0 1 JEAF COc1ccc(OC)c([C@H](C)Cn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1 1857603398 BCABBMIXRDTMRE-CQSZACIVSA-N 492.623 2.443 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)CC1CC1 61921609 XWQQSFZJIADICS-IYOUNJFTSA-N 489.432 2.476 0 3 JEAF COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(CC(=O)N3CCCC3)c2=O)cc1 8591514 DYTXSZIDNYYBRY-UHFFFAOYSA-N 462.506 2.284 0 1 JEAF CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O 13778785 ZTGHZZFXEASVBV-QPTUXGOLSA-N 465.550 2.334 0 1 JEAF COC(=O)[C@@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 28952294 VFBXQEUUDUQOBO-LJQANCHMSA-N 465.472 2.500 0 1 JEAF COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1O 29125602 AMKLMRVIQNTLKG-OAHLLOKOSA-N 466.460 2.122 0 1 JEAF CC[C@H](C)NC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82216655 QUCWRKIUYSKDJN-GJZGRUSLSA-N 471.558 2.399 0 1 JEAF CSc1nc(NCc2cccc(I)c2)c2ncn(C[C@H](O)CO)c2n1 95613077 AQADPXZMOSNTQN-LBPRGKRZSA-N 471.324 2.118 0 1 JEAF O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO 95675659 GZDPKZCGLLNMKC-YZUZCNPQSA-N 496.564 2.184 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95715999 FLKVFXYODWJTGZ-ZOCZFRKYSA-N 459.518 2.213 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 95731742 QDRMLRNWHHCLDG-KHCICDEESA-N 489.576 2.460 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(C(=O)NC(C)C)CC1 95868601 AXKVKGPYYDJUEM-NRFANRHFSA-N 485.629 2.076 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95886853 AKIXMXPOGFXBQF-FQUZAXHOSA-N 482.552 2.249 0 1 JEAF CN(CCO)c1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)ccn1 114344358 FTLGJGCPUAMLIH-UHFFFAOYSA-N 471.521 2.417 0 1 JEAF COc1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccccc4)=C(C)CS[C@H]23)cc1 219277392 OHJUFYYQTVFDGH-NFBKMPQASA-N 468.531 2.491 0 1 JEAF CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714349 OIGFLCVOPOMNQU-SJKOYZFVSA-N 461.393 2.275 0 1 JEAF CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCNCC2)O3)O1 2356816377 DAMRLNDQRNQQFL-HOFKKMOUSA-N 497.592 2.306 0 1 JEAF O=C1CN([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)C(=O)c2c(Cl)cccc2N1 787236 MRPINWDRSKEBRG-NRFANRHFSA-N 462.978 2.132 0 1 JEAF Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(OCc4ccccc4)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O 28864407 PESRENFWNXCOCB-STZQEDGTSA-N 496.589 2.307 0 1 JEAF COc1cc(C(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)NC4CCCCC4)CO[C@@H]32)cc(OC)c1OC 36356693 RZQCOIPQTDNWPB-MYKSZAICSA-N 464.515 2.036 0 1 JEAF biogenic NC(=O)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 60325966 GFXDMBPHZFCKLA-UHFFFAOYSA-N 491.207 2.124 0 1 JEAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 82171853 PYOZPOCSKSDRCT-HXUWFJFHSA-N 462.591 2.029 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 95726163 UUVXFWGYFWUHDE-PNLZDCPESA-N 473.595 2.386 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O 95726430 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CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H](OCC(C)C)[C@H](O)[C@H]1OC(=O)C(C)=CC 2356333793 WGUCBRBCJOYAQR-IBJQYKMBSA-N 482.570 2.397 0 1 JEAF COCCNC(=O)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 4083256 MPYQOHLGYAWDMJ-RDPSFJRHSA-N 486.544 2.451 0 3 JEAF CN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14963919 GTZAZIIVRFDGTH-JBACZVJFSA-N 458.509 2.172 0 1 JEAF Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCN(C)CC4)c(=O)c3c2)c1 20211950 LQEKJDRKFKSWQP-UHFFFAOYSA-N 454.552 2.333 0 1 JEAF Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C)C(=O)O)N(C)C 26834184 BLDGRRAWEZASPT-JJEOQYAHSA-N 467.566 2.025 0 1 JEAF O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1cscn1 29414344 XHQSKSFGZYAQNO-UHFFFAOYSA-N 499.039 2.203 0 1 JEAF COc1cnc(-c2cnc(N)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819969 AHWXDLNVLFJRIO-UHFFFAOYSA-N 490.545 2.445 0 1 JEAF C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)[C@@H]1C 34892450 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CN1C(=O)N(CCCC[C@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(=O)[C@H]2[C@H]1N=CN2C 962716590 UTRRTBVQCHSCGE-JXOCDABTSA-N 479.503 2.280 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@H]4NCCc5ccccc54)CC3)nc2c(F)c1OC 1772597155 OFUMSDRFPRTNJF-GOSISDBHSA-N 480.544 2.294 0 1 JEAF C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@H]1CC[C@H](O1)C(C)(C)C=C[C@H](C)C2=O)[C@H](C)O 1857646887 ZYOOVSZJCWZXMR-AQLCYMPSSA-N 466.571 2.049 0 1 JEAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C2=CC=C[CH]N2)CC1)c1ccc(Cl)cc1 2356834905 LGKUMLMXZPNKPZ-KCZVDYSFSA-N 491.081 2.109 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O 42875524 ZRUGSOVQAHAWHC-GSLJADNHSA-N 486.657 2.320 0 1 JEAF CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C)CC4)c3n2)cc1 43013165 GFDHDIYLLBVZPF-UHFFFAOYSA-N 450.547 2.348 0 1 JEAF CN(c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)n1)c1cccc2[nH]ncc12 64528207 OPYVRUCHUOTLBL-UHFFFAOYSA-N 488.556 2.328 0 1 JEAF O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CN1 64573779 BQXPFPGFCCJWEX-CUYJMHBOSA-N 472.545 2.135 0 1 JEAF COc1cc(-c2csc(N3C[C@@H](O)C[C@H]3C(=O)NC[C@@H]3CCCO3)n2)cc(OC)c1OC 82194921 BOCAZLREJQUDFF-ZOBUZTSGSA-N 463.556 2.071 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F 95901528 ILIPRRONQGJVHL-VKSDOSABSA-N 465.428 2.397 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1 95906837 GMGZOHIVCLZLKK-MFMILTCTSA-N 499.536 2.372 0 1 JEAF CO[C@@H]1CC(C)(C)c2ccccc2[C@@H]1Nc1cc(O[C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)C2)ncn1 114582070 XMBZSAUNNLKOMC-YVYVQPTCSA-N 492.598 2.065 0 1 JEAF COc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CC2)nc1 118657633 IKSXRJRIVYHLMI-UHFFFAOYSA-N 456.524 2.087 0 1 JEAF COC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](OC(C)=O)[C@]3(C)C(=O)OC)[C@H]1C 238776274 BBEAHOUIYIYHLI-KKIGPSBISA-N 450.528 2.219 0 1 JEAF CC(C)[C@]1(n2cc(CNC(=O)c3ccc(N)cc3O)nn2)Oc2cc3oc(=O)ccc3cc2C1=O 473089557 RWUYSUUEKXSOMU-DEOSSOPVSA-N 475.461 2.186 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc5c(cc4[nH]3)OCCO5)cccc12 586939110 ZYKLXALUBDZIPP-SFHVURJKSA-N 495.561 2.448 0 1 JEAF C[C@H]1[C@H]2C(=O)NCN[C@@H]2S[C@H]1C(=O)N1CCC[C@@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 618016804 BZOKRGROYDKVDI-ALABDGTBSA-N 466.003 2.240 0 1 JEAF C[C@]1(Cn2ncc(N3CCOCC3)c(Cl)c2=O)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962775305 ZLUUPLCEGPMKNU-MGPUTAFESA-N 470.879 2.294 0 1 JEAF O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccncc1)C2 1857607086 JUOPWFXJYIEMKC-QFIPXVFZSA-N 476.602 2.491 0 1 JEAF COc1cc([C@@]2(O)Oc3c(cc(C=CCOC(C)=O)cc3OC)C[C@@]2(O)COC(C)=O)ccc1O 2356492243 ZOOQSYSDJPCTCO-JWQCQUIFSA-N 488.489 2.060 0 1 JEAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccccc3)CN21)NCc1ccc(F)cc1 15707702 UFHLVQNOSUPQAZ-HBMCJLEFSA-N 469.586 2.150 0 1 JEAF biogenic CCCCn1c(=O)n(CC=C(C)C)c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1 28234448 OTOPNWSNOPUDIU-UHFFFAOYSA-N 476.555 2.380 0 1 JEAF CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O[C@@](CCc2ccccc2)(C(=O)NC[C@@H]2CCCO2)C1=O 49707923 UOHWZASCBQLCOJ-LLJLJFOGSA-N 460.527 2.015 0 1 JEAF Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccccc2)CC1 66136284 MKEYZRZWPPQMLT-UHFFFAOYSA-N 458.566 2.286 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCCCN(C)C 82071216 ALBKCDHMZJJUKR-HXUWFJFHSA-N 476.599 2.460 0 1 JEAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N[C@@H]4CCCCNC4=O)C3)cs2)c1 82081228 UJWFZCWPYIMOLC-DNVCBOLYSA-N 486.594 2.464 0 1 JEAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@@H](CO)N3)cc1 95878679 NJEYAPCCJXRFPD-ZFJSRUIDSA-N 495.605 2.327 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 95899631 KZFZBKCXZBZXIV-RIPRBREISA-N 481.549 2.148 0 1 JEAF COc1cc([C@H]2Oc3c(O)ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3[C@@H]2CO)ccc1O 100822249 QYCJAWYDGRZSTO-ZGTKJYOUSA-N 482.441 2.405 0 1 JEAF endogenous,in-man N#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)N(CO)C4=O)c3n2)c(Cl)c1 205051760 SZNSAJYASBSMQG-SOFYXZRVSA-N 464.873 2.415 0 1 JEAF Cc1cccc(O[C@@H](C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)c1 299834962 TXUDXSDPZVQZJD-SFHVURJKSA-N 466.538 2.044 0 1 JEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O)N1 587845179 ZJMYBBUVTXMXDS-OCDWZYTOSA-N 482.346 2.360 0 1 JEAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CCC2)CC1 1772603873 ZGVJCAMSCAQSAM-UHFFFAOYSA-N 482.539 2.389 0 1 JEAF COc1cc(C(=O)C(=O)N2CCC[C@H]2C(=O)OCCCc2cccnc2)cc(OC)c1OC 1857584388 ZBOOSQYJTNZMTO-SFHVURJKSA-N 456.495 2.457 0 1 JEAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(OC)c3c(c(CO)c2O1)O[C@@H](C(C)(C)O)C3 2356553565 FMKPHAZJARPIHH-GOSISDBHSA-N 456.495 2.381 0 1 JEAF COc1cc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(NC5CCC5)ncnc43)C2)cc(OC)c1OC 61907123 WDVYKMRHRINBNI-FXAWDEMLSA-N 484.557 2.208 0 3 JEAF CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72138293 XGIUPXDILJYYMI-FQEVSTJZSA-N 475.553 2.313 0 3 JEAF C[C@@H](n1cnc2cc(N3CCOC3=O)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29551742 SZKFECNJZZOZCO-QKFKETGDSA-N 482.447 2.372 0 1 JEAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236630 BUVRIVWTCNVOSJ-QRWLVFNGSA-N 464.994 2.376 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO 95677421 XDPGLRIFEVLTPI-LRQRDZAKSA-N 463.556 2.094 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)C 95860894 WIJHLCNCWFONNF-HOIFWPIMSA-N 461.584 2.269 0 1 JEAF COc1ccc(N2N=C(C(N)=O)[C@H]3CCN(c4ccc(N5CCCCC5=O)cc4)C(=O)[C@H]32)cc1 114367795 HPROUOWNFHBVDH-OFNKIYASSA-N 461.522 2.295 0 1 JEAF CCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 169340673 CIYQAMNYFBSTRE-GXWJMNJZSA-N 468.631 2.300 0 1 JEAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC2(CN(C(C)=O)C2)c2ccc(Cc3ccccc3)cc21 221250245 IRVKITYLCGOXFW-HYBUGGRVSA-N 476.621 2.033 0 1 JEAF COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO 299885561 VQRVRWAEQWCHPD-PTUXOGIPSA-N 454.567 2.354 0 1 JEAF CC(=O)N[C@H](CS[C@@H](C=CC=CC=CCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 2356484783 HOQKVFXMQKUNKQ-SQNIBIBYSA-N 457.545 2.217 0 1 JEAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)N4CCOCC4)[C@@H]2C(=O)N3)cc1 2356851910 QLCUOZIXGMKVMG-XZOQPEGZSA-N 476.533 2.443 0 1 JEAF CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(F)cc4)nn3)S(=O)(=O)C2)CC1 95570581 KLSMTXUIWPWZRJ-HSZRJFAPSA-N 478.638 2.177 0 3 JEAF CCCCN(C)C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1 19172672 FXOKEZWUVDSUCM-BJKOFHAPSA-N 483.638 2.409 0 1 JEAF CCC[S@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28088147 OXEGYSPPFXYZPC-WJOKGBTCSA-N 482.672 2.078 0 1 JEAF Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@@H](C)C3)nc12 49112087 NXDWVPHCXAJSKA-LBPRGKRZSA-N 451.457 2.045 0 1 JEAF Cc1cn(CC[C@@]2(N)OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O 72173349 IBLCIIZSKHOWNS-RUZDIDTESA-N 463.490 2.092 0 1 JEAF CCCOCCn1c(=O)nc(N2CCC(CC(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21 73165621 NPWPWSPYRJFQHD-UHFFFAOYSA-N 482.541 2.375 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1 95893161 CUJGJHGFROPBKV-JCTONOIOSA-N 495.576 2.401 0 1 JEAF Nc1ccc(C(=O)N[C@@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)cc1 169693009 XKFHKKVZHJUOQC-BGGLDNQRSA-N 461.562 2.337 0 1 JEAF O[C@@H](CNc1cc(-c2ncc3ccn(C4CNC4)c3n2)ccn1)CN1CCc2ccccc2C1 219777765 VWPCEHMJRAUOOY-QHCPKHFHSA-N 455.566 2.469 0 1 JEAF Cc1n[nH]c(C)c1S(=O)(=O)Nc1cccc(C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)c1 1772593253 YGOLDIIQUQMTLM-HPWVRTJHSA-N 471.583 2.237 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(C)n4)C[C@H]3CO2)c1C 1772612413 ZXOIWMOTJGPNGM-AVRDEDQJSA-N 476.516 2.191 0 1 JEAF CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@H]4[C@@H](CO)C[C@@H](OC)C(=O)[C@@]4(C)[C@H]1[C@@]23C 2356432684 JBPPOEXCSLIUGX-IJNCVPFMSA-N 488.577 2.380 0 1 JEAF CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2=O)CC1 20760697 CUOMAMOPSLLTCA-UHFFFAOYSA-N 453.539 2.347 0 3 JEAF CC(=O)OC[C@@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C=C[C@H]1OC(C)=O 14489584 YLTFYCDKEPALPH-APDHKMKFSA-N 468.458 2.233 0 1 JEAF biogenic O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 25982782 DESLCFYPPRPCGH-NMLBUPMWSA-N 487.544 2.326 0 1 JEAF C[C@H](CO)CCC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44359951 MTSTUXPJLVKFMK-ASNYPYBWSA-N 468.675 2.468 0 1 JEAF Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCCCCNC(=N)N)cc1 58553293 BUQXVFOLRIBODB-OAQYLSRUSA-N 457.600 2.053 0 1 JEAF CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085755 FYEPAIKZKFOERM-UHFFFAOYSA-N 466.538 2.032 0 1 JEAF CCOC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1 82196323 LOBMSMLZXHGWSP-UHFFFAOYSA-N 472.464 2.094 0 1 JEAF COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3F)N[C@@H]21 95880299 KLHMJEOCVCXLCP-TWXAQOBRSA-N 463.509 2.231 0 1 JEAF C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccn4)oc(=O)c3C(=O)[C@@H]21 96901390 AGWZLKDKFSIPHL-XVTGHPKLSA-N 455.507 2.192 0 1 JEAF C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)c2)c2cncnc21 169707764 CZBQNELBXVIZMA-OAHLLOKOSA-N 493.545 2.195 0 1 JEAF Nc1ccc(S(=O)(=O)N2CCCN(Cc3nc4c5c(cccc5n3)C(=O)N=N4)CC2)cc1 169710185 NVKVWYNAQXYZAJ-UHFFFAOYSA-N 451.512 2.346 0 1 JEAF COc1ccc(CNc2nc(N3CC[C@H](CO)C3)ncc2C(=O)NCc2ncccn2)cc1Cl 299841061 XQOKKJNLZLOKLR-INIZCTEOSA-N 483.960 2.289 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587220324 ROOWRKRFZMCOSM-RKDXNWHRSA-N 481.225 2.168 0 1 JEAF CCOc1cc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Cl)cc1C(=O)O 587939650 DLJBWQFYBJTTLA-UHFFFAOYSA-N 491.840 2.113 0 1 JEAF CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H]([C@@H]3CCOC3)OC(=O)[C@@H]3O[C@]321 606574363 FNYYTFCORGLHIJ-RZCBEADXSA-N 474.550 2.208 0 1 JEAF biogenic COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC(=O)NC1CCNCC1 1857645826 ATGZTYZIJLPEPP-UHFFFAOYSA-N 474.631 2.214 0 1 JEAF CNc1cc(F)cc2c3c(N4CC[C@@H](CN)C4)[nH]c(CNC(=O)c4cnc(C)o4)nc-3nc12 1857767804 XHOAIHFBHWAAJR-LBPRGKRZSA-N 452.494 2.255 0 1 JEAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NC(=O)Nc4ccc(F)cc4F)[C@H]3O)c2cc1OC 2356359954 WIODGYPHKJVSHT-IFLJBQAJSA-N 476.436 2.179 0 1 JEAF CCNC[C@](O)(CCCCCCC[C@@H]1CCN2[C@@H](C1)[C@@H](N1CC=NC1)C[C@@H](O)[C@H]2C)CC(=O)O 2356864776 VZIUIRFFVUDODJ-VEFUSMDZSA-N 480.694 2.479 0 1 JEAF Cc1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(S(=O)(=O)c5ccccc5)C4)nc2-3)cc1 104179504 ZDAWJOLGEULHMY-GOSISDBHSA-N 464.551 2.391 0 3 JEAF CC(C)[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 13609890 SOUOYGLAJHYXES-KJWHEZOQSA-N 497.173 2.251 0 1 JEAF O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O 13642347 HRIUAKLNJFGFHN-ZWKOTPCHSA-N 459.296 2.167 0 1 JEAF C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](Cc4cn(C(=O)OCC)cn4)C(=O)N3[C@@H]1Nc1ccccc12 14687911 CDEWBDPZCPNMAV-AJDBGRLRSA-N 463.538 2.431 0 1 JEAF biogenic CCCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H](O3)[C@@H](NC(=O)/C=C/C(=O)OC)CC[C@]21O 26482264 VCTIVTGDNPMZLK-DEDAXIDHSA-N 470.566 2.022 0 1 JEAF Cn1c(=O)c(Cl)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21 43196553 GCQDTBLUQZTLMS-UHFFFAOYSA-N 490.660 2.228 0 1 JEAF COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@H](C(=O)OC)C(C)C 66113078 XZPIIJXCYNOBMA-ROUUACIJSA-N 451.520 2.122 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1 82219310 IWWWPXFJXIFSFN-PSWRPDDJSA-N 475.586 2.071 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95600243 AKIXMXPOGFXBQF-OJJQZRKESA-N 482.552 2.249 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)Cc1ccncc1 95726284 AGLKVSZFYJNUSF-BSRJHKFKSA-N 462.554 2.286 0 1 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95832978 DJIXJENXBPUHIX-JXXFODFXSA-N 460.575 2.305 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O 95854310 UHFRQYJTSBPJLQ-VCBZYWHSSA-N 467.613 2.331 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95886465 ZUVDOMVQNVGOKA-FIYPYCPBSA-N 461.386 2.255 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1 95905841 HZEWEHMDAQFUFP-FRGLQRNOSA-N 490.557 2.370 0 1 JEAF CN(CCN1CCCCC1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 103301312 BDNMKRBDSYZCND-UHFFFAOYSA-N 472.611 2.390 0 1 JEAF CC(C)c1cc(-c2nnc(O)n2-c2cccc(S(=O)(=O)N(C)CCN(C)C)c2)c(O)cc1O 115812939 FOHGHLMTDBPIMP-UHFFFAOYSA-N 475.571 2.357 0 1 JEAF C[C@H](CC[C@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118915290 DIPHJTHZUWDJIK-LVCQUERMSA-N 468.675 2.326 0 1 JEAF in-vitro CC(C)NC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1 144892185 LCLZDSDHMRWEJH-AUWJEWJLSA-N 451.512 2.351 0 1 JEAF O=C(O)c1ccc(C(=O)N[C@@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)cc1 169692961 ZXYVSSPBAVCSEA-YKCSDQDDSA-N 490.556 2.453 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)[C@@H](C)CO3)cc1 206068396 YWRATFWUMIZXFG-RTTFCCRTSA-N 464.942 2.340 0 1 JEAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 299883078 QTUYZOCZBFYDME-BSLALVQMSA-N 472.538 2.009 0 1 JEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)C(C)C)cc1 586939809 XHFUFUBBKLPSME-NRFANRHFSA-N 471.539 2.206 0 1 JEAF O=S(=O)(NCc1nc2ccc(I)cc2[nH]1)c1ccc2c(c1)OCCO2 586942634 YKTDVVMSTQFCID-UHFFFAOYSA-N 471.276 2.417 0 1 JEAF COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OC 587438981 SFRWIEFEALXWMK-CRICUBBOSA-N 493.472 2.212 0 1 JEAF CCOC(=O)Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1OCCN1C(=O)c2ccccc2C1=O 587651116 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CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H](CO)C(=O)O 261131638 LFSLIAZOFSRRDB-OAHLLOKOSA-N 479.530 2.301 0 1 JEAF CC(C)(C)OC(=O)NC1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CCC(O)CC1 587237832 ZEDORRZQWXXQCN-UHFFFAOYSA-N 480.587 2.239 0 1 JEAF COc1ccc2cc(C(=O)NC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c(O)nc2c1 1857574942 MUUFXBSYBDFIDF-JOCHJYFZSA-N 455.421 2.137 0 1 JEAF COc1ccc(Nc2nc(N3CC[C@H](NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1 1857650605 CJNDRZLXZRMXDG-INIZCTEOSA-N 476.493 2.361 0 1 JEAF CO[C@H]1[C@@H]2[C@@](C)([C@H](O)CC=C(C)C)OC[C@@]2(O)CC[C@H]1OC(=O)/C=C/C=C/C=C/C(=O)O 1911585673 YYPKEZYHMJBBJN-GJZUJSHHSA-N 450.528 2.314 0 1 JEAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(C3CCC(F)(F)CC3)C2)C(=O)N1Cc1cccc(Cl)c1 2356765611 DFAOZPZKBBGEQK-ROUUACIJSA-N 453.917 2.276 0 1 JEAF CCCCn1c(=O)n(CCC(C)C)c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1 28234444 KGADWSASHAKXLX-UHFFFAOYSA-N 478.571 2.460 0 1 JEAF CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(C)[C@@H](C)[C@@H](O)c2ccccc2)cc(-c2nnnn2C)c1 29039811 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C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O 144315649 LUUHMTNJGRGXDT-ZANVPECISA-N 481.914 2.127 0 1 JEAF CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](OC(=O)CC(C)C)(O3)[C@@](C)(O)C[C@@H]2OC(C)=O)OC1=O 238760259 COGUWKMLQVJUCV-OCORTATKSA-N 480.510 2.228 0 1 JEAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCNC(=O)C1CCNCC1 1857647532 FTOOITIMGPNPHG-UHFFFAOYSA-N 474.631 2.071 0 1 JEAF CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@]2(C)O)[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@@]2(O)[C@@H]1O 2356409399 HYNBRMGFDCSWAW-KQRNCSMKSA-N 450.528 2.071 0 1 JEAF CO[C@H]1OC(=O)c2c(O)ccc3c4c(c(O)c1c23)[C@@]12COC(=O)c3c(O)cc(C)c(c31)C(=O)[C@H]4[C@@H]2O 2356868201 WZJUDSHVYVPUAR-PERGRZACSA-N 490.420 2.191 0 1 JEAF CN(CCOc1cccc(C(=N)N)c1)C(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 13442905 QNFFIKJKLRYKMI-UHFFFAOYSA-N 452.536 2.436 0 1 JEAF c1ccc(CCCN[C@@H]2CO[C@H]3[C@@H](n4nnnc4Oc4ccc5c(c4)OCO5)CO[C@@H]32)cc1 36363882 YJGFLVCFNIJSDR-OSZJIOELSA-N 451.483 2.124 0 1 JEAF biogenic 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CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95797522 BYJYQWVFWAZTPN-ARNLJNQMSA-N 461.562 2.353 0 1 JEAF CN1CCC(Nc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2S(C)(=O)=O)CC1 115624124 JWQCFCXMUBWCRZ-UHFFFAOYSA-N 482.610 2.479 0 1 JEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)[C@@H](C)c1ccccc1)C(C)C 209055102 HAXZTIUXLDHRTE-GPHNJDIKSA-N 465.598 2.008 0 1 JEAF C[C@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 255222739 KJPQZJIDDZGDFF-FBGKOVHZSA-N 486.605 2.487 0 1 JEAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 299883080 QTUYZOCZBFYDME-SAWYMBPVSA-N 472.538 2.009 0 1 JEAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nccc(C(F)(F)F)n3)C[C@H]3C[C@H]32)c2ncccc12 473228971 YUUJUHBURSDCHL-BNOWGMLFSA-N 473.415 2.071 0 1 JEAF NS(=O)(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587171658 UBWZVYXGGPVVIV-IBGZPJMESA-N 460.512 2.417 0 1 JEAF COc1cc(Cl)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1 1857546458 WQYUPSUIOFRFJE-UHFFFAOYSA-N 484.796 2.303 0 1 JEAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccc(OC(F)(F)F)cc2)n1 2356317838 WDMKKRFSTSXIJE-NMLBUPMWSA-N 455.477 2.254 0 1 JEAF O=C(O)CCCC(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)OCC(=O)NCCc1ccccc1 15682442 DKQZZKSBRCTCQU-QFIPXVFZSA-N 476.466 2.487 0 1 JEAF in-vivo C[C@@](Cc1ccccc1)(NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 29403176 JOKNUQNDLIUBIZ-HOFKKMOUSA-N 459.546 2.265 0 1 JEAF CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82235994 WRGOFTXOCLQQJV-SFTDATJTSA-N 490.670 2.374 0 1 JEAF COC(=O)/C=C/C(=O)N[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 95575031 WTWXYJSBRDPEQS-GDAFCXFGSA-N 494.588 2.215 0 1 JEAF COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)Nc4ccccc4)CC[C@@H]32)c1 95600814 HNKTXFWRXJGOPG-VGSGFSFPSA-N 490.578 2.022 0 1 JEAF O=C(O)[C@@H](c1c[nH]c2ccc(CO)cc12)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1 103685325 NWGKEWNVPOQOMR-KBXWTYFRSA-N 476.533 2.456 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CC)c1=O 115140095 WQMYRNFZGIEUNQ-MRXNPFEDSA-N 491.552 2.241 0 1 JEAF O=C(N[C@H]1CCCNC1)[C@@H]1CCCN1c1nc(Nc2cc(-c3ccco3)[nH]n2)c2cccn2n1 143146925 TWDNLBLIJWTVDM-YJBOKZPZSA-N 461.530 2.293 0 1 JEAF Cc1ncc(Nc2ccc(I)cc2F)c(C(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)n1 169337231 SXSCQJPLJJVMHC-UNEWFSDZSA-N 486.285 2.276 0 1 JEAF N[C@@H](Cc1ccc(OS(=O)(=O)c2cccnc2)cc1)C(=O)N1CCN(c2ccccc2)CC1 169340939 KTKQBTXPERFDAF-QHCPKHFHSA-N 466.563 2.068 0 1 JEAF O=c1nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CC(CO)CO 200518750 KCPABKMRFNAYPP-UHFFFAOYSA-N 484.862 2.470 0 1 JEAF CC(C)CCc1ccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@](O)(CO)[C@H](O)[C@H]3OCc3ccccc3)c2c1 2356294368 OSSNGVDDHISTRN-AMBDWCSGSA-N 499.560 2.180 0 1 JEAF COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23[C@H]4CN5CC=C[C@@](CC[C@@]12C(=O)OC)(CC4=O)[C@H]53 2356617574 JQOHSPBYKPYMTF-POIUJIELSA-N 468.506 2.063 0 1 JEAF CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72138294 XGIUPXDILJYYMI-HXUWFJFHSA-N 475.553 2.313 0 3 JEAF COC(=O)Nc1cnc(-c2cccs2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O 13516087 SOIWGUHCBULGNO-ZDUSSCGKSA-N 460.434 2.422 0 1 JEAF CCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 13527844 SQMISRFUDDTPPL-IRNNPGBSSA-N 467.566 2.464 0 1 JEAF COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(Cc1c[nH]c3ccccc13)CC2 19865583 NEESDHUHAWNYDO-UHFFFAOYSA-N 462.510 2.018 0 1 JEAF CN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O 26003454 YJGLQSZEPISCIJ-AWEZNQCLSA-N 477.304 2.411 0 1 JEAF O=C(N[C@@H]1CNC[C@@H]1OC(=O)c1ccc(-c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1 26577957 LYJAOWGZSUOFJC-CTNGQTDRSA-N 462.458 2.390 0 1 JEAF COc1cc(CNC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)NCc2ccc(O)c(OC)c2)ccc1O 27207290 IZMBJSNTTGCDQL-TXKCWOHGSA-N 452.507 2.486 0 1 JEAF COC(=O)N1c2c(ccc(OC)c2OC)[C@]23[C@H]4N5CCC[C@@]4(CC[C@]12C(=O)OC)CC(=O)[C@H]3C5 32296464 SADNZWUIRNBYPP-COBYOQRRSA-N 470.522 2.287 0 1 JEAF biogenic,in-vitro COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCO)c(OC)c1OC 82192197 XTFHBDFVENTFBJ-MCNMEVJKSA-N 484.549 2.020 0 1 JEAF CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cnccn2)C1 82199479 WOKGYBCSQDFOHI-LNLFQRSKSA-N 461.563 2.002 0 1 JEAF CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N/C(=C\c3ccccc3)C2=O)CC1 84739646 FLFKHRORXFIELM-JSZIULHXSA-N 450.539 2.161 0 1 JEAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1ncco1 84757518 SXNLVPYZUKWXGC-FHWLQOOXSA-N 470.526 2.209 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2cccnc2c1 95818526 OLIWWUKSUJJEPA-UMEGOILYSA-N 480.613 2.483 0 1 JEAF CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(C)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95833292 ACRMXICSGCOWJN-CBGDNZLLSA-N 461.584 2.235 0 1 JEAF CCC(=O)N1CCC2(CC1)CN(C(=O)c1cnccn1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95868861 LNIDDMLUVMCYCA-OAQYLSRUSA-N 477.565 2.437 0 1 JEAF CN(C)C[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149165134 MRSUJOKVBKKXAD-KLHJMIIUSA-N 494.562 2.342 0 1 JEAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cc12 587037315 HLIILXZPTLGICD-HNNXBMFYSA-N 495.609 2.061 0 1 JEAF Cc1ccc(C)c(N2CCN(C[C@@H](O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)CC2)c1 653711374 HKFCZKONZLVXFH-BWKNWUBXSA-N 454.546 2.393 0 1 JEAF COc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Br)CCC3)cc1 1772648241 YYWOPQSTGZVGOE-LKZJFHPWSA-N 479.367 2.052 0 1 JEAF O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(-c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1 13474184 QKOJNKUKBOOOGN-WIYYLYMNSA-N 478.457 2.096 0 1 JEAF Nc1nc(N2CCN3C[C@@H](COc4ccccc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585813 RARVYCNOHVCVKJ-HOTGVXAUSA-N 464.505 2.480 0 1 JEAF O=C(N[C@H](CP(=O)(O)O)C(=O)O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(CC3CC3)c2c1 13860273 OKJZIZVNNATHRC-GOSISDBHSA-N 497.448 2.274 0 1 JEAF CC[C@H](C)[C@H](NC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O)C(=O)O 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COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCN(c4ccccc4)CC3)CC[C@H]2O)cc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c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198679 YPBBWLVJACGTOK-SDHOMARFSA-N 495.620 2.265 0 1 JEAF C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)c1ccccc1 95667713 UDMIDSQAUXVXMN-DJZBOODTSA-N 453.495 2.489 0 1 JEAF C[C@H](NC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1ccccc1 95678072 YLLZUOSUTCBCJJ-FCXXMXSZSA-N 450.532 2.280 0 1 JEAF O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)C(=O)c1ccccc1 169303467 QSBJBLAEZYVWKQ-OYUZULEWSA-N 474.557 2.324 0 1 JEAF COc1ccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)nc1N1CCNC[C@H](O)C1 211014024 WLBVZYXAXNRNOX-INIZCTEOSA-N 488.474 2.020 0 1 JEAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3SC)C2)c1 299877914 IBWUVUVIPYAUST-CVAIRZPRSA-N 459.568 2.109 0 1 JEAF CNCCNCCC(=O)N1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1 473126739 UMJHFSPEFHMBSS-UHFFFAOYSA-N 473.577 2.303 0 1 JEAF CN(CC(=O)O)C(=O)c1cc(N(C)C(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 1857757386 ONJLJMFSQJBFAY-UHFFFAOYSA-N 462.098 2.301 0 1 JEAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 61921566 KRPAMDJISYPLOJ-TVLKCDEOSA-N 451.472 2.184 0 3 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 95699136 VTXUSJLMEZRIOV-CSODHUTKSA-N 476.553 2.106 0 3 JEAF COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC 1485615 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O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 195267829 GMXNKMCRRWILFB-DMDVSTPWSA-N 455.990 2.475 0 1 JEAF C[C@H](N)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 255225498 LBBNRFISSBZUDC-STWXUTOISA-N 479.658 2.098 0 1 JEAF CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2NCCc3c(C(=O)O)cccc32)CC1 963124973 RLXUVRHVVWGKHI-NRFANRHFSA-N 491.548 2.215 0 1 JEAF CCOC(=O)[C@H](C)[C@]1(CC(C)=O)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963684610 FDPLDCXVPDWYTR-UWFJBWRYSA-N 496.560 2.174 0 1 JEAF COc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1 1772597494 OWPIIGLZPMUHEG-IBGZPJMESA-N 452.511 2.017 0 1 JEAF COc1ccc(-c2n[nH]c3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1NC(=O)[C@@H](N)CO 1857559505 CYHVBYNRYJUWRJ-HNNXBMFYSA-N 468.510 2.135 0 1 JEAF O=C1NC[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)N2C[C@@H](NCc3cccc(Cl)c3)C[C@@H]12 2356827819 IPWWGWVSHMLDOA-HVCNVCAESA-N 496.055 2.500 0 1 JEAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1C 9613412 ZNAFENUFCKFGAQ-YMQDSFEGSA-N 464.584 2.205 0 1 JEAF CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1 12501024 NDDSSAGSYFVBTG-SFTDATJTSA-N 476.620 2.392 0 1 JEAF in-vivo N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 15958268 CMOYGWHRDLUIQS-JTHBVZDNSA-N 462.550 2.088 0 1 JEAF biogenic CCCCOC(=O)N[C@@H](CNC(=O)c1ccc2oc(-c3ccc(C(=N)N)cc3)nc2c1)C(=O)O 27084603 GQXXZPNMIYFUDY-KRWDZBQOSA-N 467.482 2.488 0 1 JEAF N=C(N)c1cccc(-n2nncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 27715852 BWSHEIOUBFDLNO-UHFFFAOYSA-N 461.507 2.118 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O 34579461 TWIWKKDPZSBUKF-RABCQHRBSA-N 452.640 2.124 0 1 JEAF biogenic Cc1ncc(CN(C=O)[C@@H](C)[C@H](CCOP(=O)(O)O)SC(=O)c2ccccc2)c(N)n1 38792243 ZVFWYYRSRJTRQB-GUYCJALGSA-N 468.472 2.156 0 1 JEAF in-vitro O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCO)c3ccccc32)CC1 58581440 WGQSWRLDQGXUQL-UHFFFAOYSA-N 463.582 2.266 0 1 JEAF NCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](Cc1ccccc1)N2 82205615 CZMSDDGQGWKAKA-HNNXBMFYSA-N 474.348 2.299 0 1 JEAF 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]([C@@H]3C[C@H](OC)O[C@@H]3OC)C[C@]21C 95607770 QNTIXTKRQLQUOI-BKORVZSKSA-N 496.553 2.016 0 1 JEAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1 95854311 IFPHIOSYEQPMRT-DGGJZMOXSA-N 491.610 2.278 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)C 95861580 WIJHLCNCWFONNF-GSHUGGBRSA-N 461.584 2.269 0 1 JEAF O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC2CC2)CC1 96283563 ZBJVKCDYVCVOIF-UHFFFAOYSA-N 482.556 2.315 0 1 JEAF CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CC(=O)O)C(N)=O 169701547 BMJUABISSDGKOA-UNMCSNQZSA-N 492.532 2.281 0 1 JEAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC4(F)COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 201748330 BCHNVDSGXFJQJL-SJSRKZJXSA-N 496.959 2.343 0 1 JEAF CC(C)Cn1c(=O)n(C)c(=O)c2nc(C(=O)NCCCO)c(Cc3cccc4ccccc34)nc21 299830325 MMGVJHFJTYGWHJ-UHFFFAOYSA-N 475.549 2.002 0 1 JEAF COCCNc1nc2ccccn2c(=O)c1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962649596 XXBAVELVFBVUKM-HFZDXXHNSA-N 473.533 2.489 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CCO2)c1C 1772589906 YYLKTLHBSVNPLY-WIYYLYMNSA-N 476.516 2.273 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cc(C)c(-n5cnnn5)cn4)C[C@@H]3CO2)c1C 1772615857 WDBNRXCBXDYCBH-GCJKJVERSA-N 476.516 2.191 0 1 JEAF CCC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1 1857621690 DMPCFHLMZNTFEB-QGZVFWFLSA-N 459.514 2.432 0 1 JEAF C[C@H](CC[C@H](O)[C@H](O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356321128 PYLPANOYZCSFOX-HOLXKVGMSA-N 454.648 2.078 0 1 JEAF COc1c2c(c(C)c3c1[C@H](O)[C@@H]1[C@](C)(C[C@H](O)[C@]4(O)C(C)(C)OC(=O)CC[C@@]14C)O3)COC2=O 2356346904 CUNPJMRNOPWCFF-AYQMHPGUSA-N 476.522 2.092 0 1 JEAF CC(=O)O[C@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@H](OC(=O)[C@]2(C)OC(C)=O)[C@@H]2[C@@H]1C=C[C@@]2(C)O 2356501163 PUMPMDGATUIZNQ-SIZBBRTGSA-N 464.511 2.007 0 1 JEAF CC1(C)C=Cc2c(ccc3c2N(O)[C@H]2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]32O)NC6=O)O1 2356845619 OGSBQFWVXXYUEK-DAFNQFTBSA-N 465.550 2.316 0 1 JEAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1ccccc1 28476643 YJSZTDICLWYXNV-VHWVMWQDSA-N 488.441 2.174 0 1 JEAF CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1/C(=O)Nc2ccccc21 72178772 IREMSTXXEJEBBQ-LGVRCTAVSA-N 477.586 2.350 0 1 JEAF CCOc1ccc(CNc2c3n(c(=O)n(CC(=O)OC)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209725 SKDNDTAMESLMKI-LJQANCHMSA-N 450.495 2.209 0 1 JEAF CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 82236853 BIZFZRYBIKPGTK-VQTJNVASSA-N 497.061 2.329 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95701033 QBMJOFWJNGKRLX-FGSXEWAUSA-N 476.595 2.227 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 95904842 BNVKKUAMILSBSI-DZFGPLHGSA-N 450.532 2.027 0 1 JEAF COc1ccc(Cc2nc3ccnc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956460 BBPYBCINDQYKNI-UHFFFAOYSA-N 467.345 2.341 0 1 JEAF CCCCCCN=c1[nH]c(N2CC[C@@H](NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2 1857766656 VMAHRUKAFXNMJV-MRXNPFEDSA-N 454.531 2.023 0 1 JEAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NCCN2CCOCC2)C1 61921513 GTNSWIGHWVXPPW-QFIPXVFZSA-N 470.614 2.016 0 3 JEAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(C4CCCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45338089 HSIUNJFUXVFMMN-PKOFMYQESA-N 454.976 2.345 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC 82167894 PAYKFUZQWOIIGT-RTWAWAEBSA-N 476.643 2.128 0 1 JEAF COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCO)cc1OC 82192881 VCDJPQJPSYTENU-APWZRJJASA-N 462.930 2.266 0 1 JEAF C[C@H]1CCCCO[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1 95857446 HNAHSZOZZNPVNF-GKAYAJSDSA-N 499.674 2.415 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc2cccnc2c1 95860623 PJEXWGOYWCOKCP-FHAGJXEFSA-N 480.613 2.483 0 1 JEAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Cl)cc1 169319992 QMHCERIZINJQIK-ISGLSFKXSA-N 499.844 2.307 0 1 JEAF CO[C@@H](CN1CCC2(CC1)C[C@H](C)N(C1=CC(=O)OC1)C2=O)c1ccc2c(c1C)COC2=O 206891737 HIVMUPCGQXZHIT-BTYIYWSLSA-N 454.523 2.497 0 1 JEAF O[C@H]1CNCCN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1 224856988 QDSYVSQEYVFTTI-INIZCTEOSA-N 458.448 2.012 0 1 JEAF C[C@H](NC(=O)N1CCC1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261129318 KUNHGFUEBSCBSW-GHTZIAJQSA-N 452.559 2.447 0 1 JEAF COc1cc([C@@H]2CC(c3ccccc3)=NN2C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 299871028 XORRKUOTWYZTAF-SFHVURJKSA-N 488.504 2.079 0 1 JEAF COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)ccc1OS(=O)(=O)O 535384779 VDMHTGWQLREBFW-ZMOFONSMSA-N 452.437 2.193 0 1 JEAF in-vitro Cc1ccnc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586934705 IBXNAJXYSDSLHE-INIZCTEOSA-N 452.540 2.381 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)cc4C)C[C@@H]3CO2)c1C 1772640818 AVPSFGWNHXBFAB-NQIIRXRSSA-N 476.516 2.191 0 1 JEAF CC(=O)O[C@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@@H](O)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356726926 AZSZOYDZIJLBMC-REHZWPBOSA-N 450.528 2.216 0 1 JEAF CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 777402 DBPCQXXXGYQHSD-BJKOFHAPSA-N 478.593 2.165 0 1 JEAF CCOC(=O)C(Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)(NC(C)=O)C(=O)OCC 1633582 QAFNRIQWNKRAKN-UHFFFAOYSA-N 486.546 2.422 0 1 JEAF CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O 13778793 GOWBQXLGPORSCM-QPTUXGOLSA-N 465.550 2.334 0 1 JEAF CC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O 15216255 VHQZIMAMLQIPDR-SHYROUOXSA-N 487.560 2.097 0 1 JEAF COC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCc1ccccc1 17254101 KNKDUFGFOVPCBK-FQEVSTJZSA-N 483.565 2.487 0 1 JEAF CCN1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)CC1 28646727 SIBPVMROPAKQJZ-UHFFFAOYSA-N 450.027 2.231 0 1 JEAF CC(=O)OC[C@]1(O)[C@H](OC(C)=O)C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]21 31169166 ZQPPJHUOJWNFMW-PGEXYDAJSA-N 484.542 2.267 0 1 JEAF biogenic O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Br)cnc21 71316106 TXLLHFTXRFDZNH-UHFFFAOYSA-N 466.235 2.314 0 1 JEAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236918 FHNUSXJCHWGQFL-DNVCBOLYSA-N 450.967 2.130 0 1 JEAF C[C@H](NC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1 95678065 YLLZUOSUTCBCJJ-SKRQURTPSA-N 450.532 2.280 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O 95822204 IGNUTXCLUNILCJ-GQIGUUNPSA-N 481.640 2.260 0 1 JEAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)C1CCOCC1 95901439 SADUCKDCBXEUGG-YWWGLXIYSA-N 458.555 2.449 0 1 JEAF CCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12 103239537 GMNZBLOVJRVRNK-UZLBHIALSA-N 451.527 2.268 0 1 JEAF Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)[C@@H](c1c(C)nn(C)c1C)C2=O 103292146 CVCMZLBPZCGNEZ-OAQYLSRUSA-N 468.535 2.077 0 1 JEAF O=C(c1nn(-c2cccc(-c3ncon3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112943432 UKBWVNRQROQCQC-UHFFFAOYSA-N 477.502 2.349 0 1 JEAF C[C@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)[C@@H](C)CN1CCCO 114183249 CAKCPHKUYJYOEU-HOTGVXAUSA-N 455.563 2.005 0 1 JEAF O=C(NC1CCN(C(=O)c2cccnc2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 140232066 FGVIWQYDHHDHTN-UHFFFAOYSA-N 490.539 2.288 0 1 JEAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccco5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142932888 SMUYQNDYNHLRPO-AUSHCKSDSA-N 454.414 2.118 0 1 JEAF CCCCCC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 195034729 CIYQAMNYFBSTRE-LJQZOEJFSA-N 468.631 2.300 0 1 JEAF Cc1csc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C[C@@H](CO)O[C@H]3c2ccc(Cl)o2)n1 209537925 WVKUDVCQBHXDKZ-BTDLBPIBSA-N 462.915 2.198 0 1 JEAF CCCCOc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1Br 587222534 YXYXFPDFZFXFLK-VXGBXAGGSA-N 485.335 2.328 0 1 JEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c1=O)O2 587396060 WLZKGKCYUYQRDZ-LJQANCHMSA-N 461.522 2.302 0 1 JEAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)N1CC[C@H](O)C1 653844343 ZHQDXUJBHCRZBE-NSHDSACASA-N 488.480 2.112 0 1 JEAF COc1ccc(CCNC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1 653901677 ADROQVIYMHZSKL-UHFFFAOYSA-N 473.555 2.144 0 1 JEAF CC(=O)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356437057 FQXKZRWLIJVZPF-NREQTDMOSA-N 478.626 2.482 0 1 JEAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 61947679 GJSCVGWEXUPFQW-JZKQVHKSSA-N 459.547 2.304 0 3 JEAF C[C@H]1CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C[C@@H](C)O1 26968982 OFQCGECWDLMASR-SVMVAKDDSA-N 462.616 2.492 0 1 JEAF C[C@@](Cc1ccccc1)(NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)C(N)=O 29407976 HNPWLBONJSDJAH-KCWPFWIISA-N 459.546 2.265 0 1 JEAF CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F 43064807 HRPXFEWNYGNBNG-NEPJUHHUSA-N 461.428 2.136 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cccnc1)[C@@H](C)CO2 95680908 VFTSDVLJYRPFBX-IEGUWTFLSA-N 498.580 2.313 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95899304 NXBFLPXEGKJXRA-NROSNUSPSA-N 458.555 2.495 0 1 JEAF C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118915333 ZFFFJLDTCLJDHL-KIQAQUMQSA-N 496.641 2.304 0 1 JEAF endogenous,world C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNCCO)c3)nc2n1 139591208 FMCJBMHCHZWOEP-OALUTQOASA-N 478.597 2.224 0 1 JEAF O=C(c1cscn1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 140413034 KFYVUPLMGMXRDT-UHFFFAOYSA-N 496.568 2.303 0 1 JEAF O=c1nc(Nc2ccc(OC(F)F)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC(CO)CO 200522039 ZMQLRXDQQRWLTK-UHFFFAOYSA-N 482.871 2.053 0 1 JEAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@@H]2[C@H]1C 2356818847 DXCGRAGUTLHCFR-IEQQTQNPSA-N 451.652 2.179 0 1 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 61922032 WLHRACZTOSCLKQ-WOSRLPQWSA-N 457.369 2.114 0 3 JEAF O=C(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O 16025320 FYNGRNBKCHMREL-FGZHOGPDSA-N 457.486 2.286 0 1 JEAF biogenic CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26188719 BVEPBUNOHOWLPF-GOEUXGAQSA-N 479.426 2.044 0 1 JEAF CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O 40405160 HFOIPXWDPOXBJL-FSSWDIPSSA-N 454.571 2.082 0 1 JEAF COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C 58590718 JGNGTGUUSAINFD-GWCFXTLKSA-N 456.833 2.060 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95690863 GTQGGUJFCSCMSO-HYFFOGBASA-N 475.586 2.404 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1ccccn1 95702704 YYRPEDKAYMDRII-GLDPYIMESA-N 497.621 2.439 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H](CO)[C@H]1O2 95901785 LWPDCVYPXSZOFH-ZLLBNUPZSA-N 480.970 2.412 0 1 JEAF COC(=O)[C@H](Cc1c(SC)[n+](C)cn1C)NC(=O)c1c[nH]c2cc(Br)ccc12 207161932 FADYAMGWGHTZQG-HNNXBMFYSA-O 466.381 2.329 0 1 JEAF C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O[N+](=O)[O-])CC[C@]34CO[N+](=O)[O-])[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253618479 CHJQNSQIFMQVEP-DIPCECEDSA-N 496.513 2.124 0 1 JEAF NCCCCN=c1nc2c(ncn2[C@H]2CC[C@@H](O)C2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1 1857606161 LSIPSEUZRYATRJ-LEWJYISDSA-N 480.617 2.061 0 1 JEAF COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@@H]4[C@](C)(O)C5=CC(=O)OC(C)(C)C5=CC[C@]41C)[C@H]32 2356334184 AVSVGIXGBAHHHO-FQHHNRGDSA-N 488.533 2.008 0 1 JEAF CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C 2356467861 HJXWPBWZKSTPHP-LDVJMBRRSA-N 472.630 2.450 0 1 JEAF C[C@H]1CCCCN1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9838313 RCLQOLQTBKQAPR-JKSUJKDBSA-N 451.618 2.083 0 3 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)CN(C)C(=O)c2ccccc2)C1 4229590 LOCKQOBPSWUTMF-GGAORHGYSA-N 466.582 2.443 0 1 JEAF CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 9493146 SCLJDCVGHJFJAL-YJEDKTMASA-N 469.538 2.066 0 1 JEAF CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1 15955520 MXBQBOYTJSLBMX-BJKOFHAPSA-N 482.600 2.391 0 1 JEAF biogenic N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1 26285836 SKMHREAGHLYUFM-DUXPYHPUSA-N 450.520 2.434 0 1 JEAF COC(=O)c1c(S(=O)(=O)N2CCN(C)CC2)sc2c1CCN(CCCc1ccccc1)C2 45369202 URBKJATYFVVDOV-UHFFFAOYSA-N 477.652 2.462 0 1 JEAF COC(=O)C[C@@H](CNC(=O)c1cc2cc(Cl)ccc2[nH]1)NC(=O)c1nc2c(s1)CN(C)CC2 71297003 XYDMMYMWZLPNBU-AWEZNQCLSA-N 489.985 2.357 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)CN(C)C)CC1 95665987 KNRNFNPTIDZVHP-JOCHJYFZSA-N 482.625 2.284 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)S(C)(=O)=O 95708397 DNILWWGDEFAKCX-LZJOCLMNSA-N 482.624 2.014 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCOCC2)O1)NCc1ccc(Cl)cc1 95886714 BAOGUHJCPJUNNL-CWBXHPNXSA-N 467.006 2.382 0 1 JEAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO 95904723 QVAFTGDFIPFDRJ-BEVDRBHNSA-N 451.520 2.224 0 1 JEAF NC(=O)c1cc(N2CCNC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1 142449553 RUCRJESLFWTKNO-SFHVURJKSA-N 486.454 2.317 0 1 JEAF Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)cc1 169693007 XKFHKKVZHJUOQC-BVQIHCOMSA-N 461.562 2.337 0 1 JEAF O=C(Nc1ccccc1)[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169694445 QGOCLSVZHOHHBR-KAJWZQBXSA-N 460.530 2.390 0 1 JEAF CN1CCN(c2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@@H]5CCCO5)cc4)nc3c2)CC1 586947048 RMOSPGMOIWOBMT-IBGZPJMESA-N 455.584 2.439 0 1 JEAF CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)N3CCOCC3)n(C)n2)cc1 2356868456 XBWWZYRHOYRZBI-BVSLBCMMSA-N 452.603 2.373 0 1 JEAF CC(C)(C)SC(=O)C[C@H]1NS(=O)(=O)OC[C@H]1NC(=O)OCC(Cl)(Cl)Cl 12466241 WJZIMRVQSWCCPR-HTQZYQBOSA-N 457.785 2.133 0 3 JEAF O=C(Cn1c(-c2ccncc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1 66077839 XALFVFWEBITECD-UHFFFAOYSA-N 477.565 2.086 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C 95693776 UHUINQXCHIPGNT-MFEFFIJZSA-N 455.559 2.441 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O 95702707 YYRPEDKAYMDRII-IMWIBFENSA-N 497.621 2.439 0 1 JEAF CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1cocn1 95879144 VVEOSESJJPFCNI-VGCGRUFVSA-N 495.624 2.025 0 1 JEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1cocn1 95879358 ZRFJHMZGRHONPP-LGKPFJOYSA-N 452.555 2.484 0 1 JEAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95891513 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CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 299885807 WBMWBNMQJPPMCQ-MBOZVWFJSA-N 496.004 2.494 0 1 JEAF COc1nccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586934797 DZWUMKGNEFTDDN-AWEZNQCLSA-N 458.949 2.074 0 1 JEAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cc2N1 587122613 CLHWJDKJBNTUCK-UGSOOPFHSA-N 477.491 2.484 0 1 JEAF CCOC(=O)c1scnc1[C@@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963703748 NGCWQZSHRJADRW-SLFFLAALSA-N 495.557 2.441 0 1 JEAF S=C(NCc1ccco1)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1 2356316069 BAWAOFGRCVOLHN-HKBOAZHASA-N 454.644 2.171 0 1 JEAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCCC[C@@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356729364 BPHVZOAKXKTXIW-FNWDCBPWSA-N 472.630 2.313 0 1 JEAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N3CCN(C4CCCCC4)CC3)C(C)C)ccc21 20231919 KJHGSXWQZHQEPF-XMMPIXPASA-N 490.670 2.375 0 1 JEAF CC(C)C[C@H](N[C@H](O)[C@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 27886293 CMUWFJKNQOZJLH-GBESFXJTSA-N 473.507 2.467 0 1 JEAF CC[C@@H](C)[C@H]1NC(=O)[C@H](C)[C@@H](O)C[C@@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 29041944 QOCRZHBXYGQZJC-QZTVYQBZSA-N 468.635 2.398 0 1 JEAF COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1 29125692 VMFLXCOSNOBSCD-MRXNPFEDSA-N 450.461 2.417 0 1 JEAF COc1ccccc1N1CCN(CCn2c(=O)c3cscc3n(C(=O)C(C)C)c2=O)CC1 29475678 WKEVHCWVAMJOCD-UHFFFAOYSA-N 456.568 2.352 0 1 JEAF COc1ccc(Cl)c(N2C[C@H]3CN(c4ncc(-c5nnn(CC(=O)O)n5)s4)C[C@@H]3C2)c1 73223212 LUBIGWIZKPNYAR-RYUDHWBXSA-N 461.935 2.116 0 1 JEAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C 82237144 MOXZVGJNEZOLTR-CTNGQTDRSA-N 458.603 2.484 0 1 JEAF C[C@@H](NC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1 95678063 YLLZUOSUTCBCJJ-SKBHOOIQSA-N 450.532 2.280 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)NC(C)C)C1 95865395 NHLNBVARSQUJCO-LJQANCHMSA-N 457.575 2.325 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3F)O[C@@H](CO)[C@H]1O2 95901682 QLCUJBUUXYDXPU-TXLPUILGSA-N 458.486 2.112 0 1 JEAF CCC(=O)N1CCC(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)CC1 96283091 UTPGHHUQELCXLE-UHFFFAOYSA-N 456.568 2.482 0 1 JEAF CC(=N)[PH](O)(O)C[C@H](CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 169729431 BMVSRGXHTJYIKY-AVRDEDQJSA-N 470.510 2.491 0 1 JEAF CN(Cc1ccccc1N1CCCC1)c1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205049268 UJUIIWXUTVREKO-PDGQHHTCSA-N 473.541 2.116 0 1 JEAF COC(=O)c1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N1CCNCC1 218068864 UMZGQDPYJYOODS-UHFFFAOYSA-N 480.550 2.342 0 1 JEAF NC[C@@]1(c2ncn(Cc3ccccc3)c2N)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962632170 ISSJZIRMNRKAIB-LAUBAEHRSA-N 461.444 2.213 0 1 JEAF COC(=O)CC(CC(=O)OC)(C(C)=O)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969217 PXOFJWCSPRCKTM-YJYMSZOUSA-N 461.845 2.134 0 1 JEAF CCN(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 1857591663 QGEZBLYWQARCGC-BZSNNMDCSA-N 454.612 2.146 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@H](O)[C@H]2O1)N1CCC(F)(F)C1 2356295534 WHCVUGGRDBVBME-DRACIFKTSA-N 464.431 2.339 0 1 JEAF CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@@H](C)CC 2356324810 LLNCQMGXHNBIJZ-PFJUQGFLSA-N 483.609 2.080 0 1 JEAF CNC[C@]12C=CN(C(=N)NC)C[C@]13[C@H]1CC[C@H]4CCCCC(=O)[C@@]5(O)C(C(=O)O)=C(C1)[C@]43[C@@H]5CC2 2356364691 ZWZBNHHPNQMKPH-JAUGFHQPSA-N 482.625 2.257 0 1 JEAF OC[C@H]1O[C@@H](O[C@H]2CCCCc3ccc(c(O)c3)Oc3ccc(cc3)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356586702 LBTRYJKNVASGDU-ONPUBHRQSA-N 460.523 2.029 0 1 JEAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(Br)c3=O)[C@@H]2N1Cc1cccc(F)c1 206064184 NKNAYAYMQKVTDV-ZZCKCESHSA-N 451.292 2.087 0 3 JEAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cc(C)n(C)n4)[C@H]2C(=O)N3)cc1 3839490 MFGFGYJRFRLCPP-UNMCSNQZSA-N 459.506 2.369 0 1 JEAF biogenic CCOC(=O)Cn1c(=O)n(C2CCCCC2)c2nc(-c3ccc(OC)cc3)nc(C(N)=O)c21 8610326 PUVZJUVPKORSPQ-UHFFFAOYSA-N 453.499 2.436 0 1 JEAF COc1cc(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)NCc2ccc(O)c(OC)c2)ccc1O 13475583 IZMBJSNTTGCDQL-OIDISNMWSA-N 452.507 2.486 0 1 JEAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccn4)oc(=O)c3C(=O)[C@@H]12 28759736 AGWZLKDKFSIPHL-HFNQUKSGSA-N 455.507 2.192 0 1 JEAF CN1C(=O)NC(=O)[C@@]12Cc1cc3nc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)oc3cc1C2 49112804 QEWNBTDBFADXMF-SANMLTNESA-N 480.484 2.396 0 1 JEAF C[C@H](N)C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccn2)cs1 59114840 SEZBKGHSFWLPFK-NSHDSACASA-N 452.462 2.241 0 1 JEAF C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 68197542 QVCCFUTUBIKARH-XYBNCVKDSA-N 451.520 2.091 0 1 JEAF CCCCOC(=O)COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 82084395 JDRGWAFAHMDICC-OAHLLOKOSA-N 483.568 2.215 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC 82236642 RBYQJYHRMVRENF-RBUKOAKNSA-N 497.061 2.473 0 1 JEAF O=C1CN([C@@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2cc(Cl)ccc2N1 82237007 MVTVCXHHJDSQJF-QFIPXVFZSA-N 484.984 2.184 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95688160 IRMFYZDMRJSMLH-MFEFFIJZSA-N 475.586 2.404 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2 95700972 HSYRIBPGSBPZNX-REYRBECLSA-N 452.555 2.431 0 1 JEAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888320 GCVJMBVCMDLCBU-VCOUNFBDSA-N 473.570 2.349 0 1 JEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1C(=O)c1ccccc1F 100140800 NYTPAAKMYVYWCS-PIKMKUTMSA-N 453.514 2.351 0 1 JEAF CC(C)CS(=O)(=O)N1CC[C@]2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)[C@@H](O)C1 113637128 KOIJWZIZWUHLRB-WMZOPIPTSA-N 450.479 2.361 0 1 JEAF CN(C)c1nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@@H]3C2)cc(C(F)(F)F)n1 116824196 WMJFKQGNITZYJR-GJZGRUSLSA-N 472.475 2.351 0 1 JEAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCC(C)(C)C)O[C@H]2[C@]12CCO2 149472228 HBHLAKQNYCPVTN-PTEJYTIYSA-N 455.408 2.060 0 1 JEAF COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5[C@H](O)C4=O)ccc3O[C@H]2CO)ccc1O 169689813 DAEUJFZPBBHELE-GIALRWNJSA-N 482.441 2.422 0 1 JEAF O=C1COCC2=NC3=C([C@H](c4ccc(F)c(I)c4)[C@@H]12)S(=O)(=O)CC3 169692840 BLBKPJHDDVXNNZ-HUUCEWRRSA-N 461.252 2.214 0 1 JEAF COCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)n1 169701831 STDUGXCJNBFARO-UHFFFAOYSA-N 492.540 2.182 0 1 JEAF Cc1ccc(-n2nc([C@H]3CCN(S(C)(=O)=O)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204755817 VTLDYNVEPJFACW-INIZCTEOSA-N 465.539 2.225 0 1 JEAF Cc1c(Cc2ccc(C(=O)O)cc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O 205452723 DZVZXXLXINNFHV-UHFFFAOYSA-N 482.514 2.289 0 1 JEAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCN(S(C)(=O)=O)CC3)c2n1 207623496 VZEDLMKYYHQBTG-UHFFFAOYSA-N 494.581 2.259 0 1 JEAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cs1 587014677 WPYKQLQWSRHQHM-UHFFFAOYSA-N 486.598 2.461 0 1 JEAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587219412 OKOHUHJWCDYGSA-DTWKUNHWSA-N 497.224 2.048 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]12CCc1cccnc1C2 962043590 LKJDQCWBFCUUPJ-MIUCGUHXSA-N 498.583 2.157 0 1 JEAF CCOC(=O)[C@H]1CN(CC)C(=O)[C@]12c1cc(OC)c(OC)cc1CCN2C(=O)c1ccccc1N 963134460 CHYCYRSNXFMTNZ-BCHFMIIMSA-N 481.549 2.221 0 1 JEAF C1CCC(N2CN3c4nonc4N4CN(C5CCCCC5)CN5c6nonc6N(C2)C3C45)CC1 1857597216 SIKHJZZGPFTFBC-UHFFFAOYSA-N 468.566 2.184 0 1 JEAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC(F)(F)CN)c2cnccc12 1857748841 PBZOIGWIQDAZIJ-UHFFFAOYSA-N 454.890 2.480 0 1 JEAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2-c2cccc(CN3CCCC3)c2)cc1 2356809027 AMSZJRYMJVMYLU-LWSSLDFYSA-N 474.565 2.382 0 1 JEAF NCCN(CCO)CCOC(=O)c1ccc(CNC(=O)c2csc(Nc3ccccc3)n2)cc1 82081745 KPCFMLIJBBRVPO-UHFFFAOYSA-N 483.594 2.227 0 1 JEAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 82171852 PYOZPOCSKSDRCT-FQEVSTJZSA-N 462.591 2.029 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO 95677426 XDPGLRIFEVLTPI-PBEJRMEISA-N 463.556 2.094 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C 95680002 YSXWQTGGMWHGPX-YGKZAACZSA-N 475.586 2.404 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95727860 HAKSPKZLEOSVQM-IUKKYPGJSA-N 482.581 2.249 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95846787 DJIXJENXBPUHIX-QINHECLXSA-N 460.575 2.305 0 1 JEAF CC(C)(Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1)C(N)=O 96175553 WZWKDWBLERAHRO-UHFFFAOYSA-N 459.514 2.349 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCC(CO)CC2)nc2nc(-c3cccc(C(N)=O)c3)ccc12 168800038 VLLSCIRSPRQVJE-INIZCTEOSA-N 462.554 2.225 0 1 JEAF COc1ccc(C(c2c(N)nc(SC)nc2O)c2c(N)nc(SC)nc2O)cc1OC 957852770 AMYDIVMGIRLBKF-UHFFFAOYSA-N 462.557 2.483 0 1 JEAF CC(=O)OCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1 1857586406 ZCLHBTSGZMODGY-MRXNPFEDSA-N 499.545 2.416 0 1 JEAF C[C@H](CN1CCOCC1)N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1 1857652791 FAGQCPRWPNBUIH-ZIAGYGMSSA-N 451.497 2.139 0 1 JEAF CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](O)C(=O)[C@@H]1[C@](C)(COC(C)=O)[C@H](O)CC[C@]12C 2356600898 DCCJAEMIFRHXRF-IPLNTBOFSA-N 454.560 2.174 0 1 JEAF N=C1NCC[C@H](Oc2ccc(CC[C@H](CC=C[C@H](O)c3ccc(O)cc3)S(=O)(=O)O)cc2)N1 2356822573 FWXXMBXANKANCQ-FKBYEOEOSA-N 475.567 2.484 0 1 JEAF O=c1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3ccc(F)cc3)[nH]nc1-2 103968095 AAPWUEARHBDOAJ-INIZCTEOSA-N 468.514 2.222 0 3 JEAF O=C(CN1CCc2onc(-c3ccc(-n4cc(-c5ccccc5)nn4)cc3)c2C1=O)N1CCOCC1 203474355 WUBAIFKCRCFSQI-UHFFFAOYSA-N 484.516 2.446 0 3 JEAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 2486194 FQTIATVHRQYXNN-LZJOCLMNSA-N 474.989 2.296 0 1 JEAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2cccc(N(C)C)c2)cc1 25412217 KMRVQXYDVBIFFD-ANULTFPQSA-N 481.513 2.069 0 1 JEAF biogenic CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCCO 27409678 OWMWWYSNZALAER-UXHICEINSA-N 463.575 2.070 0 1 JEAF CN1CCc2nc(C(=O)N[C@H]3CCNC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 58487372 IXZPJIUGSCCDCQ-MAUKXSAKSA-N 473.002 2.156 0 1 JEAF C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1S(=O)(=O)c1ccc2ccccc2c1)C(N)=O 66078693 FFHGAOTXJKHQHB-BXKMTCNYSA-N 451.548 2.206 0 1 JEAF CN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O 66078895 NGAGTHBIDDBJIY-UHFFFAOYSA-N 483.285 2.144 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OC[C@H]1CCCN1C 82071247 YZPNTWKLARTLGL-XLIONFOSSA-N 474.583 2.213 0 1 JEAF CN(C)Cc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)nn1 95676376 DSJATXUDYPTXRQ-PZUNEJSGSA-N 499.637 2.284 0 1 JEAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1C(=O)c1cccnc1 95884567 JLXJOKBWOBKOCH-BTOBFZAUSA-N 484.556 2.306 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95886469 ZUVDOMVQNVGOKA-YAJHFMINSA-N 461.386 2.255 0 1 JEAF CC(C)(CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cc(F)cc(F)c1 103270282 DASGBTSAQAZBRC-SIYHKTPKSA-N 469.554 2.208 0 1 JEAF CC1(C)C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)COC[C@H]2S1(=O)=O 217075868 RBWDTACROFJINQ-OXQOHEQNSA-N 466.922 2.285 0 1 JEAF CCCCCCN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1 253636853 CCBIZGJNKWBWPM-ZACCFUKXSA-N 490.597 2.220 0 1 JEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1 586940183 LXDPREICLXNAJV-AZUAARDMSA-N 456.528 2.237 0 1 JEAF CCCCS[C@@H]1N[C@@H]2[C@@H](C(=O)NC(=O)N2C)N1C[C@H](O)COc1cccc2ccccc12 618016651 SRNRXLUXCPYASA-VHTOSUDKSA-N 458.584 2.178 0 1 JEAF C[C@@H](CO)CC=C[C@](C)(O)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356576232 RYQLNXAGIAQBSV-AZRAAGFFSA-N 466.659 2.244 0 1 JEAF CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@H](C)[C@@]24[C@@H]1CC[C@]1(CNC)CCN(C(=N)NC)C[C@@]314 2356855113 QZKVBLJLNLLZLW-LQTZIYFYSA-N 474.646 2.047 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](C)C(=O)N2 755904 JMXKKGOVJVFFKK-WMZHIEFXSA-N 470.614 2.484 0 1 JEAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](C)C(=O)N2 756064 BJKVSHRAYUVTKI-PGRDOPGGSA-N 456.587 2.175 0 1 JEAF O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccccc2F)CC1 2469269 NYPRISWJAQBQBG-INIZCTEOSA-N 473.530 2.111 0 1 JEAF COc1c(I)cc(C[C@@H]2CNC(=N)NC2=N)cc1I 13757763 LOXXCSKZRMHKJH-SSDOTTSWSA-N 484.079 2.168 0 1 JEAF COc1ccc(CC(=O)N2CCN(Cc3noc(CCC(=O)N4CCC(C)CC4)n3)CC2)cc1 20562498 CJUVDWSOYUGAMV-UHFFFAOYSA-N 469.586 2.156 0 1 JEAF O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N1CCC[C@@](O)(c2ccccc2)C1 28331892 CMZFRWLURZZDEI-LSYYVWMOSA-N 494.636 2.129 0 1 JEAF COC(=O)CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2 49036425 YLSNDJMDGONFPZ-UHFFFAOYSA-N 467.507 2.135 0 1 JEAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 82209053 CKCBGQFQHREIHJ-VJBMBRPKSA-N 489.613 2.366 0 1 JEAF CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@H]2C1 95875731 JSFVUSSOUYFVJM-RGSZASNESA-N 478.637 2.368 0 1 JEAF O[C@@](CN1CCN(Cc2nc3ccccc3o2)CC1)(Cn1cncn1)c1ccc(F)cc1F 96927705 GFPROIVWLWTHDR-QHCPKHFHSA-N 454.481 2.403 0 1 JEAF CC(C)(C)C(=O)NC1=NN(C(=O)C(C)(C)C)[C@@](CNS(C)(=O)=O)(c2ccccc2)S1 299826512 GUQHKLBVXRKUJR-HXUWFJFHSA-N 454.618 2.443 0 1 JEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2cc(C(=O)O)[nH]c2-c2c(C(=O)O)cc(C(=O)O)nc21 587395428 CQDLZSROAFBYOM-QHCPKHFHSA-N 477.385 2.119 0 1 JEAF CCC[C@H](CC)CCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N1 2356699233 KQXRGECLBVIUTE-BLRYILKCSA-N 495.709 2.132 0 1 JEAF O=C1CN([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)C(=O)c2cc3ccccc3cc2N1 787067 NZNBWGJQKTVZRD-UQBPGWFLSA-N 476.577 2.407 0 1 JEAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCN(C(C)=O)CC1)O2 787631 NJQLXWWHRMMTMX-ONTIZHBOSA-N 459.587 2.161 0 1 JEAF N=c1oc2cc(O)ccc2cc1C(=O)NCCCCNC(=O)c1cc2ccc(O)cc2oc1=N 49071323 GXAZALKJWWMVJZ-UHFFFAOYSA-N 462.462 2.489 0 1 JEAF Cc1cccc(C)c1SC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 49792686 QBRXGUIUPWSUES-WXWYSKNVSA-N 457.556 2.055 0 1 JEAF C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1 68197531 PFINEOYKWGERPC-OAHLLOKOSA-N 469.535 2.042 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95708845 CVOJZWJLKSSQHO-DRSNIGMVSA-N 471.554 2.082 0 1 JEAF CCCNC(=O)N1CC2(C1)CN(C(=O)c1ccncc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95865400 LVEUHVBCXCYRHN-FQEVSTJZSA-N 463.538 2.434 0 1 JEAF CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO 95880132 FNWHVNLDFSRJGM-AZOUXBGGSA-N 494.592 2.276 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95899310 NXBFLPXEGKJXRA-UYLMIGBBSA-N 458.555 2.495 0 1 JEAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95899923 UEQJLNUIQMZJMB-LQOJQYNMSA-N 460.552 2.398 0 1 JEAF CO[C@H]1CC(C)(C)c2ccccc2[C@H]1Nc1cc(O[C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)C2)ncn1 114584213 XMBZSAUNNLKOMC-WYJBUVNMSA-N 492.598 2.065 0 1 JEAF COc1ccc(CNc2nc(N3CCO[C@H](CO)C3)ncc2C(=O)NCc2ccccn2)cc1Cl 299826353 FWDBTWXRJWPUQH-SFHVURJKSA-N 498.971 2.273 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1F 473171520 ZLXWSLPWPAEXHV-QINHECLXSA-N 492.490 2.200 0 1 JEAF COc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c1 1772612493 JBGQDYPWYFNNTI-GOSISDBHSA-N 463.473 2.079 0 1 JEAF CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CO)CCSC 2356324212 HIXISXYUWMIRCH-GBPFJNKXSA-N 495.686 2.227 0 1 JEAF CC(=CCC[C@H](C)CCO[C@@H]1C[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O 2356371448 JYWKFVMKBAWNJP-BZWULKLNSA-N 492.565 2.274 0 1 JEAF CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2nc(C3=CN[C](N4CCOCC4)C=C3)no2)cc1 2356815268 VKLRPGQEMGDIBX-FQEVSTJZSA-N 470.575 2.132 0 1 JEAF O=P(O)(O)C(CCCCCCc1ccccc1)(O[C@@H]1CC[C@@H](O)C[C@@H]1O)P(=O)(O)O 29230487 USKRCTVHUUUFMN-FGTMMUONSA-N 466.404 2.480 0 1 JEAF C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2 43815286 KFAGDIJESKSELW-LCGXUKCZSA-N 482.614 2.059 0 1 JEAF C[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCOCCN1CCNCC1 82083325 JJXSOBVEULICEW-HNNXBMFYSA-N 466.991 2.047 0 1 JEAF CCNc1nc(N2CCN(CCNC(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12 82118980 RXBHZPWYRNRKCX-UHFFFAOYSA-N 454.531 2.224 0 1 JEAF C=CC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1 95563360 VRGQDXWIDOZWDV-QFIPXVFZSA-N 463.582 2.310 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2c(NS(C)(=O)=O)cccc2C1=O 95849187 NDLVDZGCUCQDCV-FGSXEWAUSA-N 475.611 2.410 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95864911 KUWUIGLKRHREQK-YGKZAACZSA-N 495.580 2.472 0 1 JEAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 95889188 VMOJYYAHSCCHBK-FBBABVLZSA-N 487.578 2.313 0 1 JEAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1 95900789 DSSRCRDYJCNLRE-UYLMIGBBSA-N 485.537 2.486 0 1 JEAF CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 169294171 WDHLGTXJXNVQOL-KBSSBISNSA-N 498.642 2.009 0 1 JEAF COC(=O)c1cc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(C(F)(F)F)c1 299857826 DBSYYJHGYLCDQF-UHFFFAOYSA-N 453.421 2.017 0 1 JEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cc(Br)ncc3Br)N2C(=O)[C@@H]2CCCN12 963221653 OJZHFASYVBFHKX-SLEUVZQESA-N 481.148 2.177 0 1 JEAF COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)cc1 61930436 DVENWQLFYZKEQJ-HXUWFJFHSA-N 452.916 2.224 0 3 JEAF CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1 15955522 MXBQBOYTJSLBMX-RPWUZVMVSA-N 482.600 2.391 0 1 JEAF biogenic CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)c1nc(CCC(C)C)no1 26403748 NXEUFOWUVZGTRU-ROUUACIJSA-N 482.474 2.444 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O 95726425 SOYLTLXLXPLIOT-LZJOCLMNSA-N 486.656 2.304 0 1 JEAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1 95797127 DFATUARXDJAGGJ-DXBVXKBHSA-N 457.530 2.497 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1 95810170 XWDPBYWAFGHHCX-LZJOCLMNSA-N 476.553 2.106 0 1 JEAF C[C@H]1CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1 95854480 HNAHSZOZZNPVNF-KGYLXKDPSA-N 499.674 2.415 0 1 JEAF CO[C@@H](CN(C)Cc1nccs1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899159 HDBUQVYPKWOJFH-GJYPPUQNSA-N 459.609 2.437 0 1 JEAF Cc1ccc(Cc2nn(Cc3nnc(S)n3N)c(=O)n2CCc2c[nH]c3ccccc23)cc1 103223033 YUCCNCUKYRMDNE-UHFFFAOYSA-N 460.567 2.310 0 1 JEAF CN(C)CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(N(C)C)nc5)nc4c32)CC1 118542420 NLOCQUUJIBXXNB-UHFFFAOYSA-N 488.596 2.136 0 1 JEAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(C3CCCCC3)cn2CCN2CCC2)CC1 219118210 VJKDRJBAKXNGGX-UHFFFAOYSA-N 452.607 2.492 0 1 JEAF CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(N)nc1 220871237 QKCVWUIVIUYTCC-ZDUSSCGKSA-N 462.905 2.406 0 1 JEAF C/C=C(\C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C=C[C@](C)(O)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 238779318 GZFZYNNSPMGQAY-WOIVLEJJSA-N 464.511 2.007 0 1 JEAF CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)C(=O)c1ccccc1 299885109 UYOCXZSGKVUHCO-ZFFYZDHPSA-N 493.604 2.365 0 1 JEAF Cc1ccc(C)c(N2CCN(C[C@@H](O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)CC2)c1 653711381 HKFCZKONZLVXFH-PXDATVDWSA-N 454.546 2.393 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCS[C@H]2C 961950502 MECNRVGZQQYTBQ-UTRMDXDHSA-N 467.591 2.099 0 1 JEAF COC(=O)C[C@@H]1[C@@H]2C[C@H]([C@H](C)O)[C@@H]3N1CCc1c([nH]c4cc(OC)ccc14)[C@]3(C(=O)OC)C2 1911580284 CEWOSIIXMQWCPC-REVCLWEASA-N 456.539 2.166 0 1 JEAF CC(=O)OCC1=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@]2(C)CC[C@]3(C)CCC(C(C)C)=C3[C@H]2C[C@H]1O 2356549634 CKGZNZCRUPISHK-AAOFQPPWSA-N 494.625 2.234 0 1 JEAF CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ncccn3)CC2)cc1 2356818677 DVHQAJKKJITADP-LGVFNWMJSA-N 494.713 2.362 0 1 JEAF O=C1CN([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)C(=O)c2cc(Cl)ccc2N1 755851 MVTVCXHHJDSQJF-JOCHJYFZSA-N 484.984 2.184 0 1 JEAF CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CN)C(C)C 13765569 UDKGTCOSHUSJDO-FHWLQOOXSA-N 496.555 2.095 0 1 JEAF CCOC(=O)[C@@H](C)O[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26749715 LYSNRUZZVLTEPV-NCJUUPKBSA-N 480.410 2.471 0 1 JEAF CCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1cn(CCCNC(=O)C(F)(F)F)nn1 29044328 DLBKGPAHWJRNIM-RDJZCZTQSA-N 485.488 2.166 0 1 JEAF C[C@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1 35806144 HDDCGSDJDVGCKH-SELNLUPBSA-N 450.583 2.177 0 1 JEAF biogenic N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Nc1cccc(OCC(=O)O)c1)Cc1cc(F)c(F)cc1F 45497838 CHALQFRIQWYJLP-BFUOFWGJSA-N 478.427 2.053 0 1 JEAF COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NS(C)(=O)=O)CC[C@@H]12 49067586 BDTPOHVOYGBQNF-BKRJIHRRSA-N 458.602 2.051 0 1 JEAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C 82166743 PSNCQKGMXWSJBM-FGZHOGPDSA-N 458.603 2.421 0 1 JEAF CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4cnccn4)nn3c2)c1 84689392 XXTRABUBNQCLAT-UHFFFAOYSA-N 495.569 2.022 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95680017 ZBKXUIIYIQCENI-SAHWJRBASA-N 475.586 2.404 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95714548 IUMHMOSHTURUPU-DRSNIGMVSA-N 472.561 2.128 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O3)cc1 95730721 LXUHOAUTESRKLV-PWHSHALESA-N 468.598 2.297 0 1 JEAF COCC(=O)N1CC2(CCN(C(=O)c3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95793665 QZIGMEKWCMMUOS-OAQYLSRUSA-N 478.549 2.268 0 1 JEAF Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 95887919 SVQJPVUULHSFBY-ACESQOTJSA-N 498.580 2.408 0 1 JEAF O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCCOCC2)c1=O 221753603 NNFBLQLWKAADIX-UHFFFAOYSA-N 454.914 2.229 0 1 JEAF COCCN([C@H](C)C(=O)N[C@H](CN1CCCC1)c1ccccc1)S(=O)(=O)c1c(C)noc1C 253683270 METZHZQTQLLHOI-WIYYLYMNSA-N 478.615 2.270 0 1 JEAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261106271 HMNLGCBRRVMCDA-FXAWDEMLSA-N 464.526 2.450 0 1 JEAF CCOC(=O)[C@]1(c2cnn(CC)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963140091 IWOVNQREPVZPSQ-XOBRGWDASA-N 450.517 2.413 0 1 JEAF COc1cc2c(cc1OC[C@@H](O)CN1CCN(c3ccccc3OC)CC1)CO[C@H](C)C2=O 1857591643 OJCXGWWREDEZIB-MJGOQNOKSA-N 456.539 2.367 0 1 JEAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1F 2356291597 YLYZDMMLUVJSPG-UYAOXDASSA-N 477.458 2.403 0 1 JEAF CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@H](C)[C@@]24[C@@H]1CC[C@]1(CNC)C=CN(C(=N)NC)C[C@@]314 2356357935 VWLIPPZBYBXOQY-LQTZIYFYSA-N 472.630 2.171 0 1 JEAF CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6c5OCC6)CC4)c(=O)c23)C1 28564136 UZHXJUBRPSNHMZ-UHFFFAOYSA-N 451.596 2.203 0 1 JEAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccncc4)oc(=O)c3C(=O)[C@H]21 28759253 ACXPJPLICQQAOX-ZGTIHECISA-N 455.507 2.192 0 1 JEAF COCCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553536 BSTUUKPHRRJMMR-RTDUUKPLSA-N 479.643 2.450 0 1 JEAF biogenic N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@H](C(=O)O)C1CCCCC1 72105993 GAHBFPVKGPCZFT-VABKMULXSA-N 495.576 2.048 0 1 JEAF O=C(N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc(O)c1 87723603 RADQAFQERVHJIF-PTNQIIBFSA-N 462.546 2.461 0 1 JEAF COc1cccc(-c2cn(CC[C@@H]3CC[C@@H](NS(=O)(=O)Cc4ccccc4)[C@H](CO)O3)nn2)c1 95677547 LQIYJTVMCFCXBS-FJIJXJHWSA-N 486.594 2.372 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)C1CC1 95701549 DTVRMPGKNNTSJR-HOIFWPIMSA-N 473.595 2.386 0 1 JEAF Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95710925 ADJWDKSGFWCYHL-JBYIUTFZSA-N 496.651 2.322 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(S(C)(=O)=O)CCCCN4[C@H]3CO)cc2)c1 95875418 FXCWWPOOZGJAKJ-SGNDLWITSA-N 471.623 2.240 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 95900238 ZUFBUKYSNNXFMC-YALMDMJRSA-N 474.517 2.430 0 1 JEAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccc(F)cc1 95906888 QKEQWTHXUGDKGE-YZGWKJHDSA-N 470.950 2.486 0 1 JEAF CCOC(=O)CO[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 169339606 WRNCLQKVQCFBJY-DLKQWWBSSA-N 466.383 2.082 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC 299879781 LFQZDQKWTIVJHJ-OBYYUOQXSA-N 498.576 2.409 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(O)c3[nH]2)[C@@H](C)O)cc1 586937063 KLYWFCKWGXPRAV-YMTOWFKASA-N 456.318 2.440 0 1 JEAF Cc1ccc([C@@H]2CS[C@@H]3N[C@H](CSCC(=O)Nc4ccc(C(N)=O)cc4)NC(=O)[C@H]32)s1 618014661 BUFPMBFKMMYUGP-QYDULMRYSA-N 476.649 2.346 0 1 JEAF CNC(=N)N[C@@H](CCCC(=O)[C@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CCn1ccnc1 2356657453 GZXPIDRBTSMLNA-PMACEKPBSA-N 487.601 2.040 0 1 JEAF O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C2=CC=C[CH]N2)CC1)Nc1cccc(F)c1 2356840876 ZJYPFFVWJDNABW-TXTKFYIRSA-N 453.586 2.438 0 1 JEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)COc1ccc(Cl)cc1 61904213 LDJSJIHQYDGZID-OAQYLSRUSA-N 464.927 2.150 0 3 JEAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2OCC(=O)N1CCCN1CCOCC1 199206705 AUFCWXLHQILZRH-DEOSSOPVSA-N 467.522 2.081 0 3 JEAF CN(CCCc1ccc2c(c1)OCO2)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 13492568 WVFVUQBIUYCCIB-UHFFFAOYSA-N 491.596 2.439 0 1 JEAF COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1 13800295 ZULBBUCYVHJESU-SFHVURJKSA-N 458.565 2.273 0 1 JEAF CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c2c(C)n[nH]c12 45284954 LKFNHLXNARTAOS-WBVHZDCISA-N 463.538 2.371 0 1 JEAF CN1CCN(CCCNC(=O)CN(C)C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 82085720 RMMROQKWROPHPB-UHFFFAOYSA-N 450.008 2.289 0 1 JEAF CC[C@H](CC[C@H](O)C[C@@H](CCc1cc(OC)c(O)cc1CO)OC(C)=O)CNC(=N)NC 85628368 NVDIQDSHIXJMES-LSTHTHJFSA-N 453.580 2.059 0 1 JEAF biogenic,in-vitro CCc1[nH]c2nc(Sc3cnc4c(c3)c(=O)ncn4C)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl 103085858 WIWGHOKFGWHTGI-ATCWAGBWSA-N 468.974 2.360 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(C(=O)N(C)C)nc3)nc2n1 139449069 CQEZLBPYFFYFIS-IRXDYDNUSA-N 477.569 2.239 0 1 JEAF CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccnc(F)c4)nc3C(N)=O)cc2)CC1 149933471 JJEHKOXQJFSVQK-UHFFFAOYSA-N 454.531 2.443 0 1 JEAF CS(=O)(=O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCC1 167925924 GBXYGWSCXDARLR-KOUNCHBCSA-N 461.628 2.169 0 1 JEAF CN(C)[C@@H]1CCN(C(=O)c2ccncc2NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)C1 169701696 JRBSKCACLFFXFO-QGZVFWFLSA-N 473.541 2.311 0 1 JEAF CC(=O)N[C@@H](c1nnc(C[C@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccnn3C)cc2s1 206761931 SYTHTSOALXUEOI-ZBFHGGJFSA-N 483.535 2.199 0 1 JEAF CC(C)(Oc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O)C(N)=O 209697876 FJVHPSWCAREAHC-KRWDZBQOSA-N 463.490 2.328 0 1 JEAF Cc1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)no1 220107234 HKKOMWNRYVZMNW-QGZVFWFLSA-N 475.461 2.351 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 2356295536 WHCVUGGRDBVBME-GJSASXELSA-N 464.431 2.339 0 1 JEAF CC[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@H]1C(=O)NC(=C(C)C)c2nc3ccccc3c(=O)n21 2356355276 DLUMNMLJWXNQCA-SXNBUFJJSA-N 485.544 2.151 0 1 JEAF COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)[C@H](C(N)=O)[C@H](c3ccccc3)[C@@]1(c1ccc(OC)c(O)c1)C2 2356522697 PNWNNNIPNHREEG-RXAJMNEQSA-N 491.540 2.360 0 1 JEAF C[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCO 2356616507 ZKQPZFSHMMPNLV-YDARVOOTSA-N 466.659 2.244 0 1 JEAF COC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 3976773 VFBXQEUUDUQOBO-IBGZPJMESA-N 465.472 2.500 0 1 JEAF C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O 15289930 MACLRJNEKXUAJK-YDLSIGKMSA-N 467.566 2.401 0 1 JEAF in-vivo CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCN(C(C)=O)CC1)O2 82182258 NJQLXWWHRMMTMX-URVUXULASA-N 459.587 2.161 0 1 JEAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 82214264 PJCIOPUTIVQLEB-YLJYHZDGSA-N 492.956 2.274 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C 95679578 CNNNTJNIRYNNPO-PNCHPQGNSA-N 488.629 2.319 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95708491 BNYBXDVGMPRXQX-GSHUGGBRSA-N 472.561 2.128 0 1 JEAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@](O)(c3cncnc3)CC2)C1 102942446 GAKKMSMTYSFQMD-TXTKFYIRSA-N 491.514 2.246 0 1 JEAF Cc1cn([C@H]2C[C@H](n3nncc3-c3ccc(Oc4ccccc4)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O 103283820 BUZUJDCJOMQLNG-KSEOMHKRSA-N 461.478 2.417 0 1 JEAF COc1c(OC[C@H](O)CN(C(C)C)C(C)C)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21 140566081 FZMALJSPCZJYPH-LJQANCHMSA-N 494.596 2.442 0 1 JEAF O=C(Nc1ccc(C(=O)N2CCN(CCOCCO)CC2)cc1)N1Cc2ccc(F)cc2C1 166354690 QWSNPHBNKPFCAM-UHFFFAOYSA-N 456.518 2.140 0 1 JEAF COc1ccccc1N1CCN(CCCON2C(=O)[C@H]3[C@H]4C(=O)C[C@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 195363680 VARSBEQERZZGBX-HNGQCJMISA-N 469.582 2.375 0 1 JEAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O)C(=O)[C@@]31C 504714247 GEFJLMCTXLRSRL-ADCPOJHVSA-N 470.526 2.216 0 1 JEAF biogenic CN1CCN(C(=O)c2ccc(CSc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc2)CC1 1857595546 FCSQUUFPNCZBEA-NRFANRHFSA-N 492.601 2.128 0 1 JEAF NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@H](Cc3ccccc3)C2)cc1 1857630695 WOAWVWOFNRISDY-OAQYLSRUSA-N 499.614 2.092 0 1 JEAF COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4ccc(S(C)(=O)=O)cc4)nn23)c1 1857647465 ISQFLQDNTREWPD-UHFFFAOYSA-N 472.548 2.287 0 1 JEAF C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 787182 WERLJVWBBIAOMY-LZJOCLMNSA-N 474.989 2.296 0 1 JEAF COC(=O)CNC(=O)c1cc(C)cc2c1Oc1c(cc(C)cc1C(=O)NCC(=O)OC)S2 1649651 ZORWBENHEMZPAV-UHFFFAOYSA-N 458.492 2.366 0 1 JEAF COC(=O)[C@H]1C[C@H]1NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 6005324 MMNWPZHESHCHSV-XUVXKRRUSA-N 454.479 2.093 0 1 JEAF O=C(CN1CCOCC1)Nc1cccc2c1C(=O)c1c(-c3ccc(N4CCOCC4)cc3)n[nH]c1-2 13492163 XACARXKEKLHSQO-UHFFFAOYSA-N 473.533 2.395 0 1 JEAF CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC 27703716 LPCYHYYLOMBMSO-FQEVSTJZSA-N 494.552 2.411 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)C 95847981 XNSONGOOZVNCQJ-XGHQBKJUSA-N 461.584 2.269 0 1 JEAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H](C(=O)O)c4ccccc4)c3c2F)CC1 103213816 VEMBKRAYZFTMMO-GOSISDBHSA-N 457.433 2.404 0 1 JEAF CCOc1cc([C@@H](c2c(O)c3cc(C)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O 103237019 AFGDKMNBPDAUEU-SFHVURJKSA-N 479.489 2.071 0 1 JEAF CCN1CCN(c2cc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)ccc2S(C)(=O)=O)CC1 115625199 RMQIULPXJRQNAZ-UHFFFAOYSA-N 484.626 2.361 0 1 JEAF CSc1c(C[C@@H](NC(=O)c2c[nH]c3cc(Br)ccc23)C(=O)O)n(C)c[n+]1C 142734944 IMJGQOWJIAOTIQ-CQSZACIVSA-O 452.354 2.241 0 1 JEAF C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1 144317104 YSOABFZKTWHRBK-ABAIWWIYSA-N 493.513 2.393 0 1 JEAF CC(C)CCN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)[C@@H]1C(C)(C)C 169722438 IJEVMRAZROWVMS-UYAOXDASSA-N 497.639 2.406 0 1 JEAF O=C1[C@H]2C=C[C@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C[C@@H]2C(=O)N1c1cccc(Cl)c1 195515564 UKUAZBWOTIWXGB-FHWLQOOXSA-N 450.882 2.347 0 1 JEAF O[C@H]1[C@@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21 202795064 IDVXTFYPPUNLDO-DETPVDSQSA-N 469.308 2.010 0 1 JEAF Cc1cc(O)c2c3c1C(=O)[C@@H]1c4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@@]3(COC2=O)[C@@H]1O 238760476 GGZMDZYQIKVYHO-RNHNHXFSSA-N 474.421 2.355 0 1 JEAF CN(C)S(=O)(=O)c1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586942956 SEGKHRRVWCFETO-UHFFFAOYSA-N 479.403 2.116 0 1 JEAF CN(C[C@H](O)CO)C(=O)CN1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1 1772611266 NUNYOJMYFKYLMM-SFHVURJKSA-N 479.556 2.220 0 1 JEAF NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCC1 1857562799 HCVVQYDWEUQYOH-QHCPKHFHSA-N 451.700 2.446 0 1 JEAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(C3CCC(F)(F)CC3)C2)C(=O)N1Cc1ccccc1Cl 2356290992 HHJUWYIANXGQLV-WMZOPIPTSA-N 453.917 2.276 0 1 JEAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@H]2[C@H]1CO 2356501414 ZLIZEXFLXZOEJI-NEHCWNBQSA-N 475.582 2.354 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356645269 KMYNFLQGDUKKKB-FJTGNWTPSA-N 450.484 2.231 0 1 JEAF Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCCN4CCOCC4)c(=O)n(C)c32)cc1 21041897 AXVHGEVRNVWYAZ-UHFFFAOYSA-N 451.571 2.030 0 3 JEAF CN(C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1)C(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1 13763404 IGMPYAGPEKPSHE-FPOVZHCZSA-N 495.536 2.034 0 1 JEAF O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cncn3)ncnc21 22937596 DZCBKKULKQHYHN-HSZRJFAPSA-N 495.591 2.175 0 1 JEAF COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)N(C)C)CC[C@@H]12 35079716 CWDPULVGOVTHBG-PVHGPHFFSA-N 488.628 2.325 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N1CCCNCC1 82084298 VEHKGNRECYTYGM-JOCHJYFZSA-N 495.605 2.242 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)c2cccnc2)CC1 95868432 XHTIYKUHULDYHJ-FQEVSTJZSA-N 484.578 2.054 0 1 JEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1C(=O)c1ccccc1F 95881615 LVLNEDZJLRSBBP-MYSJAJEPSA-N 490.535 2.380 0 1 JEAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1 95886785 BFMUKDQHXWTQHE-FYBXHKAZSA-N 498.576 2.240 0 1 JEAF Cn1cnc2cc(-c3ccc(NCCN4CCCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O 115625017 MCJNUDWOUNWDRX-UHFFFAOYSA-N 482.610 2.481 0 1 JEAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4c[nH]c5ccccc45)C[C@H]3N2C1=O 169307823 NXKKLSUXQLAFFE-SOFANIRLSA-N 451.615 2.278 0 1 JEAF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@@H]6OC(C)=O 255287092 ZHYCSYOPFIUANO-CGZBEYFXSA-N 463.615 2.102 0 1 JEAF COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ncnc1N1CC[C@@](C)(O)C1 261075959 AXLQDFKAUNALNG-LZBHBKQYSA-N 455.559 2.301 0 1 JEAF COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O 299881996 PADIVXKMMKSQPO-PMOQBDJRSA-N 454.567 2.354 0 1 JEAF Cc1nnc(Cn2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)o1 621431839 QIXZJLRVAROWFA-UHFFFAOYSA-N 475.387 2.085 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)Nc4cccc(Cl)c4)[C@H](O)[C@H]3O2)cc1 2356306094 CXUJSPDFRDTSIJ-GDXKHXNESA-N 489.956 2.462 0 1 JEAF CC(=O)O[C@@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](O)[C@H](OC(=O)c4ccccc4)[C@@]12C)[C@H]3OC(C)=O 2356385360 YICNSWCLBJVXCM-KSURZLBYSA-N 490.549 2.165 0 1 JEAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1 3828592 UOAUNXSBPSBSQS-KRWDZBQOSA-N 455.565 2.174 0 1 JEAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H](NC(=O)NC2CCCCC2)CN1C(=O)CC(C)(C)C 25168988 QIERHTYSENRPCQ-CEXWTWQISA-N 464.607 2.188 0 1 JEAF biogenic Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1 26833444 KSAWXERTKCUAMY-SFHVURJKSA-N 456.430 2.031 0 1 JEAF COc1ccc([C@H](CC(=O)O)N2CCN(CCC(=O)c3ccc4c(n3)NCCC4)C2=O)cn1 27548049 KWKNIANILQEFIG-SFHVURJKSA-N 453.499 2.370 0 1 JEAF CC(=O)Oc1ccc(O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc12 40918822 IMPMQNPAUIAIOR-ACESQOTJSA-N 460.435 2.295 0 1 JEAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 82197616 JVCJFGQVMBXEMO-FDFHNCONSA-N 453.539 2.249 0 1 JEAF COC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900147 WYEDUFWRPDFXLO-HBPKQZLHSA-N 463.508 2.054 0 1 JEAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)c1 95906836 GMGZOHIVCLZLKK-DLVCFXQMSA-N 499.536 2.372 0 1 JEAF CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(=O)N4CCC[C@@H]4C(N)=O)cn3)C[C@@H]2C)cc1 96283484 KNDZXIWRAPLXIX-WMZHIEFXSA-N 493.608 2.411 0 1 JEAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCC1 101584451 VVMKXWIWUUSDNV-NANWCYEKSA-N 474.627 2.403 0 1 JEAF CN(C)CCNC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1 141892889 VSWSAIGACJEVEY-UHFFFAOYSA-N 475.513 2.134 0 1 JEAF Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)nn1CC(F)(F)F 144077946 HREFSOOQUUYWAY-UHFFFAOYSA-N 461.448 2.059 0 1 JEAF O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1 205746339 KDDGVZUMYJMSJB-UHFFFAOYSA-N 452.482 2.169 0 1 JEAF Cc1ccc([C@@H](Nc2c(Nc3cccc(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)o1 207335762 YBZWQUKAHSVYBZ-OAQYLSRUSA-N 475.523 2.073 0 1 JEAF N=C(N)c1ccc(OC(=O)c2ccc(CC3(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCC3)s2)c(F)c1 210436965 CHAXFLSDNLDWPP-AWEZNQCLSA-N 491.497 2.147 0 1 JEAF C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@@H](C)CCCCCC)[C@@H](CCO)C(=O)N1 263614611 ONGSLGFACDWAIV-AIXVFPKLSA-N 493.645 2.349 0 1 JEAF in-vitro CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(O)nc(S)nc3[nH]2)cc1 586933514 UCSWRAPMVVCEJS-UHFFFAOYSA-N 484.519 2.091 0 1 JEAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1N[C@@H]1CC[C@@H](O)C1 1772577105 RHOQJZOHJOWYFT-IIDMSEBBSA-N 460.485 2.119 0 1 JEAF Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(OC(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O 1857569647 PJEJAJGWAXXONO-PEFDPPPMSA-N 464.444 2.240 0 1 JEAF COC(=O)C1=C(CN2CCOCC2)NC(c2ccc(OC)cn2)=N[C@@]1(C)c1ccc(F)cc1 1857620587 PFYVVLRIUXXANH-DEOSSOPVSA-N 454.502 2.254 0 1 JEAF CC[C@@H](C)n1ncn(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c1=O 1857640526 JSTLGIKLCDQCQI-ZUOKHONESA-N 492.437 2.345 0 1 JEAF C[C@H]1CN(C(=O)CSc2nc(N)c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)C[C@@H](C)O1 61905332 OLPWUNKKIVQMLB-PHIMTYICSA-N 485.488 2.351 0 3 JEAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 2488201 PBVRWSGEXVPOFO-UXHICEINSA-N 456.587 2.289 0 1 JEAF O=C(N[C@@H]1CN(Cc2ccc(CO)o2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1 15672150 GSMVCHUSTGBLKZ-DNQXCXABSA-N 457.571 2.002 0 1 JEAF biogenic CO[C@@H]1C(CO)=C[C@H](n2c(Cl)cc3c(=O)c4c(O)c(Cl)cc(C)c4oc32)[C@@H](O)[C@H]1O 34073572 JPPZZIRKTBZEAJ-GIYVSIDVSA-N 456.278 2.279 0 1 JEAF biogenic CCN1CCN(C(=O)CN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1 73223301 DDFLIYZIZKYPRU-UHFFFAOYSA-N 458.584 2.005 0 1 JEAF C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@@H](C)CCCCCC)[C@H](CCO)C(=O)N1 87529557 ONGSLGFACDWAIV-AVJIZNPKSA-N 493.645 2.349 0 1 JEAF in-vitro COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccn1)[C@@H](C)CO2 95681102 VMVKNOPXPGYPJD-IUKKYPGJSA-N 498.580 2.313 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)CN(C)C 95702839 UUAZWUHDJYTYIZ-YYDVJCTNSA-N 489.638 2.142 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCc1cccc(F)c1 95885293 FBAZHLCJNPGVMX-CWBXHPNXSA-N 456.514 2.282 0 1 JEAF C[C@@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95900858 DDTMCUFVLBWJID-YIKCQRERSA-N 467.566 2.449 0 1 JEAF Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O 96270470 DSPBWNRCZFNAOE-LMNJBCLMSA-N 464.626 2.438 0 1 JEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCN(Cc3ccccn3)CC2)CC1 117612367 PCAZNERMUTVJEN-TYKWCNGQSA-N 483.642 2.496 0 1 JEAF CCn1cc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NC[C@H]2CCCO2)n1 148584550 NPERXEZDGJTTBS-MRXNPFEDSA-N 477.529 2.265 0 1 JEAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261164023 RLOVIKKRXMGNFP-LAUBAEHRSA-N 463.542 2.185 0 1 JEAF CCCNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(C)C 299865219 STZICDJBRWLMKL-URXFXBBRSA-N 482.581 2.049 0 1 JEAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 586931149 WULBXLCXWCEGSI-UHFFFAOYSA-N 485.610 2.011 0 1 JEAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccccc2S(=O)(=O)N2CCOCC2)N1 962628347 GWLMAEMNUOYSKP-BEFAXECRSA-N 486.468 2.294 0 1 JEAF COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(c7nn(C)cc7CCN6C)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl 963956304 VZDNZDXXYUIJIS-BJRYIZAWSA-N 493.218 2.105 0 1 JEAF O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C1CCOCC1)C2 1857540105 PUIYNGHBLKDLKD-QFIPXVFZSA-N 455.624 2.434 0 1 JEAF OCCCCN=c1nc2c(ncn2[C@H]2CC[C@H](O)C2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1 1857555130 YKTXLNJRBKYBTJ-SFTDATJTSA-N 481.601 2.094 0 1 JEAF CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N(C)C1CC1 1857612791 PEOOACHHXRUEKB-FHWLQOOXSA-N 466.623 2.288 0 1 JEAF COc1cc(O)c(C(N)=O)c2oc(C(=O)NC3CCN(Cc4cc(Cl)ncn4)CC3)c(C)c12 1857768415 BRZUNWFFVWIVQP-UHFFFAOYSA-N 473.917 2.392 0 1 JEAF COc1cc2c(cc1OC)[C@@]13CCN(C)C=C([C@H](C)O)[C@@H](CC1=O)[C@@H](COC(C)=O)[C@H]3N2C(C)=O 2356510517 CBMRXUBLKLUUQW-QROWRXTRSA-N 486.565 2.045 0 1 JEAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 15924588 XTAQOPQLTSEANH-KRWDZBQOSA-N 472.542 2.369 0 3 JEAF Cc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O 13489015 JIHUQKBMQXFCPZ-UHFFFAOYSA-N 463.872 2.359 0 1 JEAF Cn1cc(CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c2cc(C(=N)N)ccc21 13835129 RXIJDKPKDDXBLF-UHFFFAOYSA-N 462.535 2.353 0 1 JEAF CCOC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C 26665791 SMVMSLPPAGGLDL-VKGYTVAMSA-N 485.666 2.159 0 1 JEAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4cccc(Cl)c4)CN32)cc1 35442269 QMXCJRCZVPYIDD-XJUOHMSHSA-N 471.001 2.476 0 1 JEAF biogenic CCOC(=O)N1CCN(C(=O)[C@@H]2O[C@@H]3O[C@H]2C(=O)N(Cc2ccccc2)[C@H]3Cc2ccccc2)CC1 45337996 VVSYAWMPLVFJNL-NZCWTCFWSA-N 493.560 2.051 0 1 JEAF COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C 58582622 KOHCQAPYNIBKLI-JSGCOSHPSA-N 452.870 2.229 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CCOCC1)CC31CN(C(=O)C2CCOCC2)C1 95666307 OVSSJDIFINFUAU-QHCPKHFHSA-N 483.609 2.459 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C 95726583 CWOLECRZGAETIU-YZZKKUAISA-N 489.638 2.386 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CC1 95731304 QHGLBWHFCGZTIC-DCGLDWPTSA-N 475.405 2.086 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2ncc(Br)cc2C1=O 95733150 GYAQMILCNYFRMN-QWQRMKEZSA-N 477.359 2.231 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O 95846151 XNSONGOOZVNCQJ-LLGFUMIMSA-N 461.584 2.269 0 1 JEAF CCCC(=O)N1CC2(C1)CN(C(=O)C1CCOCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868783 MMEYOTVXDZZJBH-FQEVSTJZSA-N 455.555 2.359 0 1 JEAF O=C(NCc1ccncn1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1CC1CC1 95880011 CWLRYIQWZSOUEN-YQIMAOPZSA-N 489.551 2.134 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCc1ccncc1 95885489 SEVYZWPEDJDKFQ-BXXSPATCSA-N 486.544 2.111 0 1 JEAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)c1 95891623 BDAFKHQOJCFORY-PBEJRMEISA-N 490.534 2.351 0 1 JEAF CC(C)N1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2)CC1 115624357 WJDFDRGTJMXPFF-IBGZPJMESA-N 462.598 2.345 0 1 JEAF Cc1nc([C@@](C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(C3(O)COC3)cn2)no1 146331652 FKIOBWQNOYNSAA-GOSISDBHSA-N 456.421 2.377 0 1 JEAF CC(C)(C)C#Cc1ccc(CCS(=O)(=O)Nc2ccc(CO)cc2S(N)(=O)=O)cc1 147435241 RDRNGNJZJAJZEF-UHFFFAOYSA-N 450.582 2.208 0 1 JEAF NC(=O)[C@@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccc(Cl)cc1 207399122 YKLNWLJETHABAA-HNNXBMFYSA-N 451.861 2.331 0 1 JEAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1ccc2nsnc2c1 210820937 IEWPYBRXQPHBBX-DCGLDWPTSA-N 492.483 2.249 0 1 JEAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1ccc(N2CCN(C)CC2)c(Br)c1 587937245 OWFPKUPCZIXMHW-UHFFFAOYSA-N 496.358 2.263 0 1 JEAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(N)=O)CC4)n3)cc(C)n2)c1 653708658 IBBOSJIPKCIXAL-SAABIXHNSA-N 463.542 2.274 0 1 JEAF CC(C)(C)NC[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC[C@@H](N)CCN 1772594103 IYWCXXBMZHKHQV-NZQVLCFASA-N 473.750 2.493 0 1 JEAF COC(=O)[C@]12[C@@H]3[C@@H]4OC(=O)[C@]3(C)C[C@@H]3[C@H](C)C5=CC(=O)OC(C)(C)C5=C[C@H](O[C@]1(O)[C@@H](C)O4)[C@@]32C 2356788053 BVFYUUOKLFRDFO-LPYLWHMVSA-N 488.533 2.021 0 1 JEAF CN1[C@H]2CCN(C3CCCCC3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(c2ccccc2)CC1 2356815909 CWTSOAUKLQHCFG-USZFVNFHSA-N 467.658 2.321 0 1 JEAF CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3ccnc4ccccc34)sc21 3842132 FOUGTHXAKKBTGL-INIZCTEOSA-N 494.573 2.305 0 1 JEAF CN1C(=O)[C@@H](NC(=O)CCc2cccc(O)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13487016 PXGWYZUXRNEQMF-VWLOTQADSA-N 456.502 2.380 0 1 JEAF C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)[C@H]12 13527806 HSRWYGGWAMAASX-YMPRXVIZSA-N 495.601 2.377 0 1 JEAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCN(CCN)CCO 82082009 DDDYXUICJRRIBX-GOSISDBHSA-N 469.007 2.014 0 1 JEAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCCN1CCCC1 95675327 SLCLMSLRMDGYCU-CEXWTWQISA-N 472.508 2.338 0 1 JEAF COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]3N2Cc2ccncc2)cc1 95880166 OZXGACAGSQDBGK-VGCGRUFVSA-N 474.561 2.171 0 1 JEAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3cccc(-c4ccncc4)c3)O2)CC1 95885479 CJQKUWIWJFMMQY-YIPNQBBMSA-N 494.636 2.022 0 1 JEAF COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1 95899860 PGELVIHZHMTWGS-FTJYFCJYSA-N 455.511 2.478 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 95904955 GERYXZIEJZQLIE-PBEJRMEISA-N 481.546 2.233 0 1 JEAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95905615 LQSRROVOPBAANS-WAOWUJCRSA-N 459.474 2.291 0 1 JEAF CN1CCN(c2cncc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)n2)CC1 96169886 DHBHYZCNWGHILU-UHFFFAOYSA-N 464.555 2.085 0 1 JEAF COCCN1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1 114736070 PSEPDAHDYDEDNC-UHFFFAOYSA-N 484.622 2.220 0 1 JEAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(OC(F)(F)F)cc3C2)C1 169334853 XEMHVBQQUMCBNV-YOQZKJSOSA-N 485.503 2.196 0 1 JEAF COc1ccc(C2=NN(C(=O)CS[C@@H]3NN[C@@H]4NC(=O)C[C@H](C)N34)[C@H](c3ccc(F)cc3)C2)cc1 618016543 ZQQFCARZGPZURH-WXEDGFRFSA-N 498.584 2.131 0 1 JEAF CCc1csc([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)n1 962043542 KZAKPSRRWIHUII-VABKMULXSA-N 492.601 2.487 0 1 JEAF CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963032882 UCHNUSFXTALMSY-GYCJOSAFSA-N 471.579 2.187 0 1 JEAF CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](OC(C)=O)[C@@H]2[C@H](C)[C@H](O)C=C[C@]12C 2356538858 SUNYHJOSWAZJSB-CTISRQBESA-N 450.528 2.072 0 1 JEAF CC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)[C@@]2(C)c1ccc(Cl)cc1 84604908 RAMGPGBKDPRXDX-JOCHJYFZSA-N 452.902 2.440 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc2cccnc2c1 95854517 PJEXWGOYWCOKCP-RLSLOFABSA-N 480.613 2.483 0 1 JEAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@H]34)cc2)cc1 95866112 CFRPUEYNOJMOSZ-OYRHQHFDSA-N 450.535 2.286 0 1 JEAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@H]34)cc2)c1 95871541 VBVPPYGZVSHMHA-VDKIKQQVSA-N 450.535 2.286 0 1 JEAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 95889191 VMOJYYAHSCCHBK-HFSMHLIXSA-N 487.578 2.313 0 1 JEAF CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1 95900302 OYAAAFLFGWLAPV-PADGLLGNSA-N 454.479 2.140 0 1 JEAF CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCCC(N)=O)cccc32)C(=O)N1Cc1ccccc1 100424961 VUAXAWLMEHKBPW-NRFANRHFSA-N 483.546 2.311 0 1 JEAF O=C(CC(=O)c1ccc(F)cc1)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1 101600289 WHNLRJKWXWOXFO-UHFFFAOYSA-N 498.482 2.492 0 1 JEAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cc(F)cc(F)c1 169314126 DASGBTSAQAZBRC-XSYQIDFDSA-N 469.554 2.208 0 1 JEAF Cc1ccc2nc(N3CCS(=O)(=O)c4ccc(O)cc4C3)cc(NCC3(N)COC3)c2c1 205292473 FSPFIIWDADZZAR-UHFFFAOYSA-N 454.552 2.182 0 1 JEAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=C(C4CC4)C(=O)OC2)C3=O)ccc2c1COC2=O 206932479 PALVHYOLOACUBG-NRFANRHFSA-N 466.534 2.234 0 1 JEAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CSCC(=O)N4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587044287 YZNHFZCCNJHADA-SFHVURJKSA-N 498.590 2.066 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)C1(Cl)CC1 961954803 VGPVSQJBABNYGI-AWRGLXIESA-N 469.969 2.365 0 1 JEAF NS(=O)(=O)c1cc(C(=O)NCCO)c(SCCc2ccccc2)cc1Br 1857576932 XWTWKKFMRZDTAA-UHFFFAOYSA-N 459.387 2.153 0 1 JEAF COc1cc(C=C(CCc2ccccc2)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](O)[C@@H](C)O[C@H]2O)ccc1O 2356373644 FCZMMIQTAVSRTJ-MMLCOECWSA-N 486.517 2.359 0 1 JEAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)C=Cc1ccccc1 2356745889 CCNOTKXBNBKSMQ-AJSBUHFISA-N 477.561 2.096 0 1 JEAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Oc2cccc(N(C)C)c2)cc1 2356834271 KMRVQXYDVBIFFD-CGXNFDGLSA-N 481.513 2.069 0 1 JEAF COc1cccc([C@H](C(=O)NCc2ccccc2)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1OC 199245857 VANRJGOPBCGFKQ-XZOQPEGZSA-N 467.566 2.385 0 3 JEAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(F)cc3F)CN21)NCc1cccs1 12530503 BOWNZDFXQAXHPZ-KHYOSLBOSA-N 477.537 2.186 0 1 JEAF biogenic Cc1ccc(Cc2c(O)nc(SCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)[nH]c2=O)cc1 15957968 DNHIOEQKHXRSER-MSOLQXFVSA-N 478.574 2.274 0 1 JEAF biogenic COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)CCc2ccccn2)cc1 43526924 KWGWVJPSFRKJRA-RZUBCFFCSA-N 458.628 2.253 0 1 JEAF biogenic C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OS(=O)(=O)O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 49784435 MGPQGNBMLAFGGK-XHCIOXAKSA-N 498.594 2.156 0 1 JEAF C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1cc(C(C)(F)F)on1 71330325 WQDCDSSZTJOWCF-PHAJSTNCSA-N 484.525 2.388 0 1 JEAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236928 JQOMBKRZYDELSZ-QRWLVFNGSA-N 464.994 2.376 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)S(C)(=O)=O 95708549 DNILWWGDEFAKCX-CSODHUTKSA-N 482.624 2.014 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95818413 JREWSGKLNJRHPT-LZJOCLMNSA-N 476.553 2.106 0 1 JEAF Cc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95856663 VOGIWUFDXLFNKS-IPJJNNNSSA-N 473.574 2.242 0 1 JEAF COC(=O)CN[P@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1 101481993 DQXSNIBVDWFJFX-FFYNTOSOSA-N 458.415 2.492 0 1 JEAF CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O 147190611 NHQURNPIJLKKLF-CQSZACIVSA-N 493.465 2.093 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1)[C@@H]1CC[C@H]31 169367762 RSTBAYLBZBFSKD-KVEFOAQZSA-N 455.990 2.475 0 1 JEAF C=[S@](N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3cc(F)ccc32)n1 169694631 ABHAYFVIZHXJNR-FZAOIFNZSA-N 461.567 2.047 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCc5ccccc5[C@@H]4N)CC3)nc2c(F)c1OC 210886323 LRCKIGDQQMMQIC-UZLBHIALSA-N 480.544 2.279 0 1 JEAF C[C@@]1(C(=O)O)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCC2=C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)C[C@]21C 255273484 VPLIHHCMVQWGQZ-LELDCJKUSA-N 494.625 2.225 0 1 JEAF COc1ccc(C2=NN[C@H](c3ccc(Oc4nc5c(c(=O)n(C)c(=O)n5C)n4C)c(OC)c3)C2)cc1 299861220 HWSZNNBVITUTCW-SFHVURJKSA-N 490.520 2.219 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O 13559734 IQVGXCPJELEFKC-UHFFFAOYSA-N 493.524 2.017 0 1 JEAF CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCN(C)CC1 13734719 IHNXSBCQZROJCS-PKTZIBPZSA-N 494.592 2.057 0 1 JEAF CC(=O)Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 26733540 GRTJBNSSRQFMFG-LZJOCLMNSA-N 469.454 2.104 0 1 JEAF CS(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC[C@@H](O)COc2ccccc2)cc1 26734721 JSKILVOQWJCNKB-FCEUIQTBSA-N 461.584 2.129 0 1 JEAF O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3)N1CCOCC1 82196448 APEKCKPGLOUFER-UHFFFAOYSA-N 481.578 2.111 0 1 JEAF CCCNC(=O)N1CC2(CN(C(=O)c3cccnc3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95661458 VZQAFHSSATWSET-HXUWFJFHSA-N 463.538 2.434 0 1 JEAF C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95900855 DDTMCUFVLBWJID-LTBBQRNISA-N 467.566 2.449 0 1 JEAF COc1c(Cc2nnc(-c3ccco3)s2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12 96173923 SKNIJZWNJLTQEZ-SQKWCZRTSA-N 484.530 2.066 0 1 JEAF C[C@H](N[P@@](=O)(Oc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OCC(C)(C)C 96928046 SLURYJXIGGSWJV-YKTWJIRSSA-N 467.402 2.471 0 1 JEAF COc1ccc2ccc(F)c(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 118648561 QDIKXIBZHCZREP-UXPWSPDFSA-N 481.528 2.316 0 1 JEAF CN(CC(=O)NC[C@H]1CN(c2ccc(C(F)(F)F)cc2)CCO1)S(=O)(=O)c1ccc(F)cc1 209397245 IDPIVZXQDBCGRG-SFHVURJKSA-N 489.491 2.487 0 1 JEAF CCOc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)cn1 210880196 YRVVZRLEMUYLJJ-ZOBUZTSGSA-N 479.459 2.038 0 1 JEAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586934634 CZEQSTCZVIXWTK-ZDUSSCGKSA-N 498.970 2.002 0 1 JEAF C[C@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356582924 CJQRVJNKQSUIFP-OEQATQCOSA-N 468.675 2.324 0 1 JEAF CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)N3CCOCC3)n(C)n2)cc1 2356868458 XBWWZYRHOYRZBI-KSEOMHKRSA-N 452.603 2.373 0 1 JEAF C[C@H]1C(CN2c3ccccc3-c3ccccc3S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 3982636 BOSFOGGDMDIYJV-FTMMXZFXSA-N 454.504 2.059 0 1 JEAF Cc1ccc(OC(=O)[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccsc2)cc1 4217562 DGNAUIYWRWICBR-CYJAXWMASA-N 474.560 2.377 0 1 JEAF biogenic,in-man COc1cnc(-c2cncnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819948 IXDXIFDYHVSKDP-UHFFFAOYSA-N 470.489 2.196 0 1 JEAF COc1ccccc1CCN(C(=O)c1ccc(CN2CCC[C@H](C(N)=O)C2)cc1)[C@@H]1CCNC1 40587782 ISWGUYYQOFWZJA-BJKOFHAPSA-N 464.610 2.439 0 1 JEAF O=C(O[C@@H]1CCS(=O)(=O)c2ccc(Br)cc21)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12 95577445 AENVIUXFIDGFED-CBGDNZLLSA-N 491.363 2.463 0 1 JEAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)cc1 95676133 PKTGHWVQYHZFBO-DFQSSKMNSA-N 481.546 2.233 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1cncnc1 95700915 WUZBQMMLMQTKIE-XLNZFTOWSA-N 497.621 2.439 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(S(C)(=O)=O)C1 95865017 AOTFKADMUXNMRS-FQEVSTJZSA-N 459.543 2.378 0 1 JEAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccc(F)c3)c2)[nH]c1=O 102987494 BWEVJHMEBMCGBH-LGKWVNEISA-N 458.493 2.112 0 1 JEAF CO[C@@H](CN1CCC2(CC1)CCN(C1=C(C)C(=O)OC1)C2=O)c1ccc2c(c1C)COC2=O 142580894 ONUZZLFXWUMKTP-NRFANRHFSA-N 454.523 2.498 0 1 JEAF O=C1[C@H](C2=Nc3ccccc3S(=O)(=O)N2)C(=O)N(Cc2ccc(F)cc2)[C@H]1Cc1cccnc1 169719346 UKNDTAKUDKGLKP-PZJWPPBQSA-N 478.505 2.382 0 1 JEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)SCC3)cc1 206063616 SEWASPQWMKLPTM-RQXATKFSSA-N 452.956 2.103 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C[C@](C)(O)C1 209924523 VSGVIDQIYSTDSG-FIKIJFGZSA-N 477.541 2.335 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)c1 299875220 CQOOHPKBENFDRQ-JMUQELJHSA-N 470.566 2.433 0 1 JEAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963467682 GGCSYZOZVACQTN-ZYLNGJIFSA-N 468.506 2.327 0 1 JEAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(=NCCO)[nH]c3)c(O)c(F)c2Br)C1=O 1857618856 CTENAOIBPBRRMN-XGICHPGQSA-N 499.318 2.155 0 1 JEAF Bc1ccc([C@H]2CC(c3c(C)nc4ccc(B)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)O)cc1 2356707276 OLIKHBIJBSELAC-RUZDIDTESA-N 487.177 2.270 0 1 JEAF COc1cccc([C@H](C(=O)NCc2ccccc2)N2CCN(C(=O)[C@H]3CCCO3)CC2)c1OC 199245885 VANRJGOPBCGFKQ-DHIUTWEWSA-N 467.566 2.385 0 3 JEAF Cc1nc2ccc(N(C)[C@@H](C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 13822833 XMXJHJPVLBGLTL-RBZFPXEDSA-N 466.494 2.477 0 1 JEAF COc1ccccc1NC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O 13828502 BDRVLYOWIVHVEU-UHFFFAOYSA-N 470.551 2.464 0 1 JEAF CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)N[C@H]3CCC(=S)O3)cn2)CC1 26650116 AYFZQZMQXCOBAB-LJQANCHMSA-N 468.583 2.453 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95688787 OXKAOHVNWAVCBO-XCGNWRKASA-N 469.542 2.081 0 1 JEAF Cc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 95856662 VOGIWUFDXLFNKS-WOIUINJBSA-N 473.574 2.242 0 1 JEAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@@H]34)cc2)c1 95871518 VBVPPYGZVSHMHA-JBRSBNLGSA-N 450.535 2.286 0 1 JEAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ncco3)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103239470 IYRMBUVTZNSINM-UZLBHIALSA-N 490.520 2.046 0 1 JEAF Nc1nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc(OCC2CCCCC2)c1N=O 136543463 BOCJDTQHHGUTIM-UHFFFAOYSA-N 450.521 2.430 0 1 JEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 587235286 MVLYQYICKRHMCA-SJORKVTESA-N 480.550 2.011 0 1 JEAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(Cl)cc2Cl)C1=O 1857560447 OEVKPUAPIYYXCN-GOSISDBHSA-N 456.307 2.291 0 1 JEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@]1(C[C@H]32)OCO[C@]12C[C@@H](OC)[C@@H]1C[C@@H]4[C@@H]2[C@@H]1OC(C)=O 2356572055 NSPCALSOCCGVJB-NKJLGJEXSA-N 491.625 2.237 0 1 JEAF C[C@@H]1CC=CC=CC=CC=CC=C[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@H](O)C[C@@H](O)CCCC(=O)O1 2356579728 IHDJQXUNCVBVSK-AISPIZAYSA-N 464.555 2.198 0 1 JEAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C 2356761117 KCBQUTGDLFZEIG-IOSJDSEWSA-N 478.626 2.340 0 1 JEAF COc1ccc([C@@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)cc1O 2356778020 KDMGQPNVTKUNHV-GATIMQMVSA-N 482.441 2.363 0 1 JEAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(S(C)(=O)=O)cc1)N(Cc1ccc(OC)cc1)[CH]N2 2356852365 YFYBCLZUBUBKFU-JOCHJYFZSA-N 470.571 2.282 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc2cn(nn2)CCCC1=O 61946393 BWTMYHAPSQQINJ-IMWIBFENSA-N 496.612 2.067 0 3 JEAF COCCOc1cccc2c1CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2 40401177 KAMBRAXVIADTNI-UHFFFAOYSA-N 474.525 2.400 0 1 JEAF O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@@H]([C@@H](O)CO)CCn1cc2c2c(F)cccc21 40764358 OXTPMQUSFXXOCZ-FCHUYYIVSA-N 489.503 2.444 0 1 JEAF O=C(CN1CCCN(Cc2ccccc2Cl)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 84708696 XJYNVMKHABMLMT-UHFFFAOYSA-N 466.973 2.459 0 1 JEAF COc1cc(N2CCN(C(=O)Cn3nc(S(C)(=O)=O)c(Cl)c3C)CC2)ccc1Cl 95581297 VPLNAQRCBLIMNX-UHFFFAOYSA-N 461.371 2.259 0 1 JEAF COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95668772 DLNRXCNZCYEQJO-ZVDOUQERSA-N 459.340 2.407 0 1 JEAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCCN1CCCC1 95675329 SLCLMSLRMDGYCU-GBESFXJTSA-N 472.508 2.338 0 1 JEAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]3N2Cc2cccnc2)cc1 95880031 ZHFYGVFWASNKBK-VLYJIQRVSA-N 474.561 2.171 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3F)O[C@H](CO)[C@@H]1O2 95901685 QLCUJBUUXYDXPU-QCHQBCSNSA-N 458.486 2.112 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]2CO)cc1 95904843 BNVKKUAMILSBSI-YYWHXJBOSA-N 450.532 2.027 0 1 JEAF C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)c2cccc3ccccc23)C1=O 138337285 LDNPGHCBUKFSCI-FQRUVTKNSA-N 487.516 2.223 0 1 JEAF CCC(=O)N1CCC[C@@H](CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)C1 169047543 DCWAGQKXFPPXMY-PAXLWEDBSA-N 467.010 2.399 0 1 JEAF CC(C)N(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O 205924738 OUPSVXGMAUFWPS-AWEZNQCLSA-N 494.501 2.238 0 1 JEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Br)nc4[nH]3)CC2)CC1 586955962 PNNWARDUPWGTBC-UHFFFAOYSA-N 485.408 2.033 0 1 JEAF O=C(O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586959998 MCFFJOHVWDJRCR-UHFFFAOYSA-N 454.464 2.203 0 1 JEAF COC(=O)c1nnn(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC 587760278 OVTWLWWFELGHIX-DYBLOJMWSA-N 455.284 2.203 0 1 JEAF COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1O 1857569964 VZGHLNKSDQRLIT-UHFFFAOYSA-N 461.500 2.130 0 1 JEAF O=C1Nc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2S[C@H]1N1CCOCC1 20725733 ZCKCGXRKZBGJDY-XMMPIXPASA-N 452.580 2.347 0 3 JEAF CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccccc1 61922009 ZZPRFLQKLQRXDZ-HXUWFJFHSA-N 451.523 2.467 0 3 JEAF CC(C)[C@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O 15216258 VHQZIMAMLQIPDR-CEXUERNISA-N 487.560 2.097 0 1 JEAF O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCn2c1nc1ccccc12 20855827 YFBUPHCTRJTCLV-AWEZNQCLSA-N 468.564 2.489 0 1 JEAF CCC(=O)OC[C@H](NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1)C(=O)O 28467143 GBSTVPJMHKIEJE-SFHVURJKSA-N 458.467 2.267 0 1 JEAF CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N[C@H]1CCC[C@H](C)[C@H]1C 36092875 XJKCUHPOVTWNNP-HDEZJCGLSA-N 469.629 2.472 0 1 JEAF CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O 70454128 JJNZROKUXHWIPI-MKSBNKCPSA-N 492.565 2.175 0 1 JEAF biogenic,in-vitro 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COc1cccc(CNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](c3ccon3)[C@H](O)[C@@H]2O)c1 49053494 STCNICLTUMOWJH-YYAJDYIMSA-N 458.862 2.080 0 1 JEAF O=C(NCc1ccc(F)cc1)c1nc2c(OCC3CC3)cc(N3CCOCC3)cn2c(=O)c1O 64540885 UUNOWGXCAZIXDX-UHFFFAOYSA-N 468.485 2.095 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198700 XFHINQGRCINLNL-SMIHKQSGSA-N 481.593 2.395 0 1 JEAF C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O)c1ccccc1 82235531 WDEPNGKFEIBWTH-XXBNENTESA-N 464.566 2.092 0 1 JEAF CN(C)C(=O)C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 95585687 LQQPFOMYANFEHH-SFHVURJKSA-N 469.977 2.245 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 95663316 CDWYTZLAFHIRLQ-JVSAHFFESA-N 498.617 2.210 0 1 JEAF COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C 95691102 WEZMNWQXUMSVMO-YVHKJVDXSA-N 475.586 2.404 0 1 JEAF O=C(C[C@H]1C=C[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Cl)cc1 95868109 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CCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@@H](O)[C@@H]1OC(=O)C=Cc1ccc(O)c(OC)c1 2356370008 KZVHGTZIJXQDHO-RCNZUONUSA-N 452.500 2.306 0 1 JEAF CC(C)[C@H](NC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 15958050 FOQWEGLHHJIBBB-RHGYRFJNSA-N 454.527 2.453 0 1 JEAF biogenic O=C1NC[C@@H](c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 28827333 FLWCBOSXEQHPKS-QFBILLFUSA-N 466.517 2.273 0 1 JEAF CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)N=C(c2ccccc2)c2ccccc21 28952595 PEANCRWJJBULSV-QPPBQGQZSA-N 490.585 2.103 0 1 JEAF COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 38433141 IHRMEFNNKFVCAH-UHFFFAOYSA-N 466.517 2.300 0 1 JEAF CC(C)Oc1ccccc1N1CCN(C(=O)CCCn2nc(-n3ccnc3)ccc2=O)CC1 40918674 IDZNXYGKFNNKTO-UHFFFAOYSA-N 450.543 2.345 0 1 JEAF in-vitro Cn1cc(C2=C(c3cn(CCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21 43018780 DNZPLHJMJSXPSW-UHFFFAOYSA-N 455.518 2.427 0 1 JEAF Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)[C@H]3CCOC3)c3ccccc3)C[C@@H]2C1 58534701 BVGRCZVDLMLYAL-XQUALCHDSA-N 477.609 2.381 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1 95900811 YINZFYFDFIPTOU-YRGRZTQCSA-N 488.544 2.359 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 169365649 GMXNKMCRRWILFB-FMRFCHHCSA-N 455.990 2.475 0 1 JEAF O=C(N[C@@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccco1 195304985 QMMHLFBJFDIZMZ-YADHBBJMSA-N 483.590 2.336 0 1 JEAF CCC[C@@H]1NC(=O)[C@@H](CCC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O 238736996 AMUAGNPIOKLCDR-UEQSERJNSA-N 492.620 2.025 0 1 JEAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(O)nc(N)nc5[nH]4)[nH]c23)cc1 586952351 BVWCXVXWAFQBFH-UHFFFAOYSA-N 451.468 2.598 0 1 JEAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587183490 WENWGEWHYNJBBL-UHFFFAOYSA-N 489.295 2.066 0 1 JEAF S=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1)Nc1ccccc1 2356388226 XEKISICUZGMENQ-SJBKTWHCSA-N 451.644 2.296 0 1 JEAF CCOC[C@@H]1C(=O)[C@@]23C[C@H]1C[C@H](CC(C)=O)[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC(C)=O 2356771484 YVNPAVGKTQXPIP-IJTUVFGRSA-N 492.609 2.277 0 1 JEAF CN1C(=O)[C@@H](NC(=O)CCc2ccc(O)cc2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13487018 CLFJUDXNEWBESN-VWLOTQADSA-N 456.502 2.380 0 1 JEAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN(CCO)CCO)ccc2c1CCCC2 14964452 KVKKEDOUFNAPMI-UHFFFAOYSA-N 491.610 2.153 0 1 JEAF Nc1nc(NCCCN2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12 28387672 NGZWHIGVBOBUQS-UHFFFAOYSA-N 473.463 2.403 0 1 JEAF COC(=O)CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1 36348789 XONBZWAFRNHYQF-UHFFFAOYSA-N 492.492 2.488 0 1 JEAF Nc1ccccc1OCCCN1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 45288606 ZINMPVSRZAIPSM-DEOSSOPVSA-N 472.540 2.113 0 1 JEAF CC(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)C(N)=O 70718970 SUMYOQKDSGPLFM-HXUWFJFHSA-N 455.536 2.206 0 1 JEAF CCOC(=O)N1CCN(c2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)CC1 82130877 VJVQXMRIVBKDSE-INIZCTEOSA-N 472.546 2.006 0 1 JEAF CC(C)(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82201441 BNVUXWWKCBQCER-UHFFFAOYSA-N 469.586 2.172 0 1 JEAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)c3cnccn3)C2)c1 82214348 NCNUMMOHPAKLGH-LADGPHEKSA-N 476.533 2.480 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C 95687788 YSOWHKIPUJOSQK-QZMQVMSPSA-N 475.586 2.404 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)S(C)(=O)=O 95726422 SOYLTLXLXPLIOT-FVJLSDCUSA-N 486.656 2.304 0 1 JEAF CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101034938 FCGHMWYAKRLIIN-NTKDMRAZSA-N 465.462 2.231 0 1 JEAF COc1ccc(CNC(=O)Cn2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)c(OC)c1 103196844 OYOFJYQUIGKHCL-UHFFFAOYSA-N 456.524 2.331 0 1 JEAF CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CC)(CC)NC(=O)C(C)C)c1ccccc1 149777487 FEGKYJJNKCEQKS-PMACEKPBSA-N 474.650 2.333 0 1 JEAF CCCCN1C(=O)NC(=O)[C@@H](N(CCC(C)C)C(=O)c2csc(-c3ncccn3)n2)[C@H]1N 206413137 JNJZPYAYIKRTKI-HOTGVXAUSA-N 459.576 2.094 0 1 JEAF CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OCC[C@H]1COCCN21 218209732 MPXUUMJYLCHFAB-AWEZNQCLSA-N 472.571 2.125 0 1 JEAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1 586950146 BJCHMNPNLAPILF-UHFFFAOYSA-N 471.583 2.130 0 1 JEAF CCN(CC)c1ccc(-c2nn(C(=O)c3[nH]cnc3C(=O)NC)c(=O)c3ccccc23)c(O)c1 587668072 YPKXDVGDQZGDAU-UHFFFAOYSA-N 460.494 2.387 0 1 JEAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963031727 RIJCLZIYNXEOQY-CUDQFTTCSA-N 454.523 2.191 0 1 JEAF COc1cccc([C@@]2(c3ccc(C)c(C)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)n1 963226998 ZTDUHTAQLMKONA-DYLHXGEVSA-N 457.534 2.480 0 1 JEAF OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccccc6)cc5)CC4)ccnc32)[C@H](O)[C@@H]1O 1857548962 DRLVJDNXCJCBHW-LYPBTDJXSA-N 487.560 2.036 0 1 JEAF COc1cc(C(=O)N2CCC(O)CC2)ccc1N=c1ccc2c([nH]1)N1CCCC[C@@H]1C(=O)N2C 1857573271 CNXZBGZXQVDJRL-HXUWFJFHSA-N 465.554 2.188 0 1 JEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(N)=O)c2)c1 1857593973 UYORQZGOIYHLTG-OAQYLSRUSA-N 454.527 2.300 0 1 JEAF N=c1[nH][nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C2 1857756386 OSPUMHDHYYAOTE-FQEVSTJZSA-N 488.449 2.474 0 1 JEAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)c1ccccc1 2356298099 UEBHZQYZAQMYCV-AKFKNWHVSA-N 454.640 2.498 0 1 JEAF CC(C)[C@@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C)C(=O)O 2356555460 WPMOEVMARARLFO-NGIHCALXSA-N 488.544 2.368 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)C 61947860 XNSONGOOZVNCQJ-LZJOCLMNSA-N 461.584 2.269 0 3 JEAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1ccccc1 28476640 YJSZTDICLWYXNV-VXROSECXSA-N 488.441 2.174 0 1 JEAF N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CO)c1ccccc1 29390490 HMBAZAWAYQBQCT-RPWUZVMVSA-N 487.604 2.416 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC 82235985 DLCBOPSAYRDTJM-UXHICEINSA-N 476.643 2.128 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95680374 DDVNYURUVGAPIL-SEPYTNNBSA-N 495.580 2.472 0 1 JEAF CC[C@H](C)[C@H](C(=O)OCCO)N1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103287018 ZKVKOYBTZAXUCP-HNAYVOBHSA-N 469.970 2.158 0 1 JEAF O=C(NCc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCN1CCNC1=O)C21CC1 168309408 KFGBFHBVTJGLSL-FCGDIQPGSA-N 487.398 2.035 0 1 JEAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)cc1 299826728 NFECOWUHXINWFC-HKUYNNGSSA-N 457.870 2.219 0 1 JEAF C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299829927 TTZWOTKYWNLLRZ-QGZVFWFLSA-N 482.560 2.135 0 1 JEAF [C-]#[N+]c1scc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C 473170722 LIDJDPZDFRBWFC-KNBMTAEXSA-N 476.566 2.292 0 1 JEAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CN=CNC2=O 962998170 SDVZPXFHCPUKIX-QHCPKHFHSA-N 455.898 2.368 0 1 JEAF C[C@H](CC[C@H]1C[C@@H]1CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356690037 JTUYNKPRHAYAEY-QVQUIDPASA-N 466.659 2.078 0 1 JEAF CNC[C@H]1CCN(C(=N)NC)[C@@H]2CC[C@@]34CCCCC(=O)[C@@]5(O)C[C@@]36C(=C5C(=O)O)C[C@@H](CC4)[C@@]126 2356823864 GPQNEKOBJGIFKI-ACVVNPGTSA-N 484.641 2.276 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4C[C@](C)(CO)C[C@@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl 2356824303 GUMAURJUFBPLHI-SLUPUQNOSA-N 482.957 2.101 0 1 JEAF Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc2c(c1)CCO2 61905373 IHYBOSIMTKMDME-FQEVSTJZSA-N 483.468 2.453 0 3 JEAF CC(=O)N1CCC(C(=O)N[C@@H]2CCN3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3C2)CC1 25184847 DFNRGLXATJSZAY-SJLPKXTDSA-N 466.460 2.380 0 1 JEAF biogenic CC(C)Nc1nc2cc(NC(=O)[C@H](CC(N)=O)NC(=O)OCc3ccccc3)ccc2c(=O)o1 26496422 NHOZUFKCZWUNKZ-SFHVURJKSA-N 467.482 2.117 0 1 JEAF C[C@@H](N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O 26830999 MISTVBLNTPJKRP-ZYHUDNBSSA-N 476.411 2.118 0 1 JEAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3F)c2=O)c1 28114407 KULMYCAITDPIAN-QFIPXVFZSA-N 498.461 2.335 0 1 JEAF CCS(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 40430720 BGVHHYHIASFHBT-UHFFFAOYSA-N 454.552 2.012 0 1 JEAF Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 82166766 YUGXASOHDLYWNC-FGZHOGPDSA-N 458.603 2.277 0 1 JEAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1CCN1CCOCC1)[C@@H](c1ccccc1)CN2 82209361 HVZXHGOBXCVKNB-OAQYLSRUSA-N 453.587 2.349 0 1 JEAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)c1 95904980 XCICFYVKAHQMNG-QTGUNEKASA-N 472.567 2.231 0 1 JEAF O=C1C[C@H](CNc2ncc(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3C[C@](O)(C5)C4)c(C3CCCC3)n2)CN1 101585245 IGXRERZJUMZHCA-KPVAPRPUSA-N 453.587 2.352 0 1 JEAF CN(C)[C@H]1CCN(Cc2cc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)cs2)C1 205036659 KYFVFBPUOVBQRB-YKAVCUTLSA-N 492.609 2.348 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1)[C@@H]1C=C[C@@H]31 299804520 XHCZDLXBOGRRTI-HWZLSMPRSA-N 453.974 2.251 0 1 JEAF COc1cncc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586934792 DWRGXHLWRGQVKM-ZDUSSCGKSA-N 458.949 2.074 0 1 JEAF COC(=O)c1nnn(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC 587760281 OVTWLWWFELGHIX-NIVTXAMTSA-N 455.284 2.203 0 1 JEAF CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1C 1772607914 RCDOAYGHUCAQIH-HKUYNNGSSA-N 488.541 2.284 0 1 JEAF COc1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ncccn3)CC2)cc1 2356301377 CAQVABWFNAFWRZ-SJBKTWHCSA-N 465.602 2.139 0 1 JEAF CCS(=O)(=O)N1CCN(C(=O)c2ccc3nc(C)c(N(C)C(=O)CCc4ccccc4)n3c2)CC1 61896519 WVUZOYZHAPVFHU-UHFFFAOYSA-N 497.621 2.346 0 3 JEAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C 786903 OACLPLNKCVAGRH-JTSKRJEESA-N 452.555 2.096 0 1 JEAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1 13818831 AZUDHOSZVYJSME-UHFFFAOYSA-N 481.534 2.138 0 1 JEAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2-c2cccc(CN3CCCC3)c2)cc1 25413081 AMSZJRYMJVMYLU-SBFWRKJZSA-N 474.565 2.382 0 1 JEAF biogenic CCNCCCCNC[C@H]1C[C@H]1CNCCCCNC[C@H]1C[C@H]1CNCCCCNCC 27523109 ZABSGYSVDMBLTO-FATVKVNYSA-N 452.776 2.177 0 1 JEAF O=C(C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cccs1 28653178 CMFNRPDJXUCILI-INIZCTEOSA-N 484.513 2.036 0 1 JEAF COC(=O)Cn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82207045 LHLBKVKEZKXZFX-IBGZPJMESA-N 484.553 2.346 0 1 JEAF CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82236268 HYHNIECNCHZFJX-NYVOZVTQSA-N 458.603 2.359 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)C2CCC2)CC1 95666205 KHHHCLQXVAAMOL-FQEVSTJZSA-N 475.611 2.156 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95730378 GOVSZGQIERTMRS-XGHQBKJUSA-N 466.600 2.127 0 1 JEAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@@H]34)cc2)cc1 95866117 CFRPUEYNOJMOSZ-SONWIMMPSA-N 450.535 2.286 0 1 JEAF CCC(=O)N1CCC2(CC1)CN(C(=O)c1cnccn1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868862 LNIDDMLUVMCYCA-NRFANRHFSA-N 477.565 2.437 0 1 JEAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2CCc1ccccc1 95880389 GSUAIKYHCPEHHN-BPHNFWMXSA-N 485.588 2.180 0 1 JEAF CC[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc2c(c1)OCCO2 145103980 WCDQIBFAYOHRGI-AVIKPIRVSA-N 476.497 2.213 0 1 JEAF Cc1ccc([C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(-c2ccc(F)cc2)s1 145719392 GMWMRLJSWBOCQA-UBCNIHEASA-N 472.534 2.480 0 1 JEAF CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCO3)cc1 206111956 UDWHKVACKDLCHU-RQXATKFSSA-N 450.915 2.298 0 1 JEAF O=C(NCCc1ccncc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C(=O)C1CC1 95881766 OYSHQHUZVWGKJD-LJCOXQHRSA-N 498.583 2.169 0 3 JEAF COc1ccccc1[C@@H]1[C@@H](C(=O)c2sc(C)nc2C)C(=O)C(=O)N1CCCN1CCOCC1 1800576 PUYBXGCSCURIFO-VQTJNVASSA-N 471.579 2.442 0 1 JEAF O=C(O)C[C@](O)(CSCCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)O 13758218 VWUJUDPNIQGABH-HNNXBMFYSA-N 460.357 2.076 0 1 JEAF Nc1nc2c(cnn2CCN2CCN(c3ccc(F)c(F)c3)CC2)c2nc(-c3ccco3)nn12 28891803 RCNYJKOBBCTAOW-UHFFFAOYSA-N 465.468 2.417 0 1 JEAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@H](C)NC)cc2Cl)cc1 49808030 SKVDCKUSSHDFFW-BKBXQFPMSA-N 494.028 2.133 0 1 JEAF CC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 72109748 QCJFOJNQERIZTK-HSZRJFAPSA-N 474.487 2.364 0 1 JEAF CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82166217 AKZAFYKBJAXGAD-COPCDDAFSA-N 458.603 2.277 0 1 JEAF Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)Nc4ccccc4)CC[C@@H]32)c1 95600673 IZGBOKZQZZVMHV-BAMDZGJYSA-N 474.579 2.322 0 1 JEAF CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 96910133 GAKVDKTZWKVPDD-ZYKLXPEUSA-N 452.599 2.464 0 1 JEAF O=c1[nH]c(CSc2nc3cc(-c4ccc(C(F)(F)F)cc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1 103288831 BQLWXOFTACZCNK-UHFFFAOYSA-N 470.820 2.426 0 1 JEAF Cn1c(N2CCO[C@@H](c3ccc(N4CCOCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113088431 VIBXTCATHPDTJL-JOCHJYFZSA-N 451.502 2.396 0 1 JEAF CC(C)c1cc(-c2nnc(O)n2-c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)cc1O 115807010 WNOUBTNTXUHYPD-UHFFFAOYSA-N 460.512 2.195 0 1 JEAF CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O 143280348 GQWMRZZYHJLZFL-UHFFFAOYSA-N 461.975 2.370 0 1 JEAF C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(=N)[nH]c3c(Cl)cccc32)n1 1857655524 RKKBKCKTYDSQJK-GFCCVEGCSA-N 462.963 2.140 0 1 JEAF CO[C@]12C(=O)N3C=CC(C)(C)C4=Nc5c(ccc6c5C=CC(C)(C)O6)[C@]4(O)C[C@H]3C(=O)N1CC[C@@H]2O 2356736040 SHFRGAMTKGGHOB-DNUCVOCOSA-N 493.560 2.235 0 1 JEAF COc1ccc([C@@H](CC(=O)O)NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cn1 13438558 FOABJUOBCGOTCS-CVEARBPZSA-N 488.349 2.492 0 1 JEAF Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O 13678683 AZMGORPHNMBVBU-KSVNGYGVSA-N 474.974 2.015 0 1 JEAF NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CO)CC1 45495569 XWIGXULVTTVXCY-HXUWFJFHSA-N 479.408 2.211 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1ccncc1 95717224 VVDSKTGRNCTLJL-GLDPYIMESA-N 497.621 2.439 0 1 JEAF CCC(=O)N1CC2(C1)CN(S(=O)(=O)c1ccccc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95865024 CYLXVYXITICFQN-FQEVSTJZSA-N 469.563 2.404 0 1 JEAF O=C(NC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1)c1ccncc1 140113742 QGDNYQNRHQBZPY-UHFFFAOYSA-N 490.539 2.288 0 1 JEAF Cc1ccc(C(=O)NC[C@@H]2CCOC2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc12 148173351 KLHDRPHCCYSYRY-SFHVURJKSA-N 476.585 2.380 0 1 JEAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587234266 YQJYQUNFZRMTTM-ZWKOTPCHSA-N 457.575 2.474 0 1 JEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC3)COC4)n2)cc1OC(F)F 653679825 XKOKJUMONYGZRQ-GJZGRUSLSA-N 460.485 2.317 0 1 JEAF C[C@@]1(Cn2c3c(c(=O)n4ncnc24)CCCC3)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695949 DJKCDHISCIJJCT-IERDGZPVSA-N 479.434 2.442 0 1 JEAF C[C@@]1(c2cccc3c2C(=O)NC3)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963705938 SKHJYGBYKRKEEF-UXWDXCIHSA-N 485.540 2.226 0 1 JEAF COc1cc(C(N)=O)cc2nc(NC(=O)c3cccnn3)n(CCCCNC(=O)OC(C)(C)C)c12 1857591653 OYSGYCFJVIDRNS-UHFFFAOYSA-N 483.529 2.491 0 1 JEAF COc1cccc(-n2nc(C(=O)NCCC(=O)O)nc2-c2cc(OC)c(OC)c(OC)c2)c1 1857644192 PCCHHCHAKRVRAE-UHFFFAOYSA-N 456.455 2.173 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccccn1 61922075 GYAQMILCNYFRMN-IYOUNJFTSA-N 477.359 2.231 0 3 JEAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O 14964046 RBLGKKZTMVKMNE-BVPXEZJJSA-N 498.653 2.445 0 1 JEAF Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(CC=C4CCCCC4)c(=O)n23)n(C)c1=O 39125316 DHCDKIQCYYHVOP-UHFFFAOYSA-N 461.522 2.234 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95688047 BPPTWRCUANEQBI-NPPFBWRTSA-N 491.633 2.111 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ncc(C3=CCCCC3)cc2C1=O 95701424 UFOGIHBDZGCHJT-GUXCAODWSA-N 451.589 2.151 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1 95733875 GYAQMILCNYFRMN-SUNYJGFJSA-N 477.359 2.231 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3F)O[C@H](CO)[C@@H]1O2 95900028 JARJBFCZGKRGQL-CMJNZLRFSA-N 471.529 2.027 0 1 JEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1 95907406 SXMOEQQFULSFAY-NHCICSSKSA-N 471.602 2.245 0 1 JEAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O 100771562 VAPUILOXKWGXSJ-LMXPAFMSSA-N 470.614 2.300 0 1 JEAF endogenous,in-man CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1 212128847 MBUHRPLLCFMNFM-UHFFFAOYSA-N 455.515 2.385 0 1 JEAF COC(=O)N1c2c(ccc(OC)c2OC)[C@]23[C@H]4N5CC=C[C@@]4(CC[C@]12C(=O)OC)CC(=O)[C@H]3C5 238750418 JQOHSPBYKPYMTF-COBYOQRRSA-N 468.506 2.063 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1)[C@@H]1CC[C@@H]31 261101930 GMXNKMCRRWILFB-HWZLSMPRSA-N 455.990 2.475 0 1 JEAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H]2CCCN2C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O 261498680 VAPUILOXKWGXSJ-NRIHQDNQSA-N 470.614 2.300 0 1 JEAF endogenous,in-man NCCOCCOCCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587245722 DLZYNTCYPDUILY-UHFFFAOYSA-N 491.531 2.020 0 1 JEAF O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772615254 ICEDLUGNIQPNRH-IRXDYDNUSA-N 467.425 2.329 0 1 JEAF [C-]#[N+]c1ccc(S(=O)(=O)N2CC[C@H]3CN(C[C@H](O)c4ccc5c(c4)COC5=O)C[C@H]32)cc1 1772655533 KODXHNMDXQPYNM-USCONSEESA-N 453.520 2.336 0 1 JEAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(C(F)(F)F)cc2)C1=O 1857562136 AQWKQPDLUVILLS-GOSISDBHSA-N 455.414 2.003 0 1 JEAF CCN1C[C@@]2(COC)CC[C@H](OC(C)=O)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(C)=O 2356572464 BZQKPKLKOSTBMK-DNLPDDBXSA-N 491.625 2.019 0 1 JEAF C[C@H](CO)CCC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356623490 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Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82236168 DPDNRZBMILJWQR-RBBKRZOGSA-N 458.603 2.277 0 1 JEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1 95599901 MJSGIGXGAHBDKB-UEXGIBASSA-N 457.458 2.067 0 1 JEAF COCC(=O)N1CCC2(CC1)CN(C(=O)c1ccccn1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95865534 LGBCPXZMKDXHAL-QFIPXVFZSA-N 492.576 2.278 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)c2cccnc2)CC1 95868433 XHTIYKUHULDYHJ-HXUWFJFHSA-N 484.578 2.054 0 1 JEAF C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@H]1CCC(=O)NC1=O)C(C)C)c1ccccc1 101373849 SDDCWHRRJQJGIQ-RENOTQKBSA-N 453.539 2.129 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4c(=O)[nH]cnc4c3)nc2n1 139592103 FVXINOIDRBXUIO-HOTGVXAUSA-N 473.537 2.379 0 1 JEAF N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)o2)cc1 145980444 BLKGMXVBRRZSBK-INIZCTEOSA-N 465.418 2.108 0 1 JEAF CN(C)C[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149164976 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COC(=O)NC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cn4)c23)C1 142306905 MEQMJMWQOFCMAX-UHFFFAOYSA-N 487.446 2.459 0 1 JEAF COc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@@H](C2)[C@]1(O)Cc1cc(C(N)=O)c(O)nc1C3 473182556 MUNQTGIBBXEREZ-HNPKZYAISA-N 471.557 2.493 0 1 JEAF Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)CNC4=O)cc2)cn1 653843526 SOGOUJPVOZWDFQ-UHFFFAOYSA-N 450.930 2.388 0 1 JEAF CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@]2(C)O)[C@@H](O)[C@H]1C 2356803547 XFJJCEQZRHMMLV-USGUTLTMSA-N 470.603 2.449 0 1 JEAF CC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N[C@@H]12 2356812363 BJECLNQPLFRMKX-MOADCYBESA-N 458.474 2.037 0 1 JEAF CC1(C)C=Cc2c(ccc3c2N(O)[C@H]2C(C)(C)[C@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]32O)NC6=O)O1 2356845621 OGSBQFWVXXYUEK-XFZNMRIBSA-N 465.550 2.316 0 1 JEAF CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 4165709 WUCOEZFSEHZONE-LBPRGKRZSA-N 464.496 2.369 0 3 JEAF CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 3831796 BMHVHOJXEQTIEA-SIKLNZKXSA-N 479.021 2.370 0 1 JEAF in-vivo CCC(O)(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C 14947289 NPPMWBNLEVQVOR-PXNSSMCTSA-N 466.600 2.140 0 1 JEAF COC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O 25421587 CWCHABLLGLOYGN-RTWAWAEBSA-N 461.534 2.127 0 1 JEAF biogenic Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(CCC(=O)O)ccc4O3)O2)c(=O)[nH]c1=O 26719075 VEDIEJLAXGGJHK-RYLQQEHASA-N 464.367 2.050 0 1 JEAF C[C@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccc(O)cc1)C(=O)NCCCN 27081806 OVCDVKPPPCEASZ-RBJSKKJNSA-N 494.636 2.289 0 1 JEAF C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCOCC4)cn1c23 28467653 MCYZPKCEPJWSOX-INIZCTEOSA-N 473.545 2.098 0 1 JEAF OCc1cc([C@H](O)CNCc2ccc(NC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O 73224684 XGTQULDWXUSEKM-RPBOFIJWSA-N 454.523 2.051 0 1 JEAF CC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)[C@]2(C)c1ccc(Cl)cc1 84604911 RAMGPGBKDPRXDX-QFIPXVFZSA-N 452.902 2.440 0 1 JEAF CCCNC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1 87721825 VIGVDRQALIKWBR-OAQYLSRUSA-N 456.635 2.335 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95677290 SBFIZHFYYISGJV-ORYQWCPZSA-N 450.532 2.141 0 1 JEAF COCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95796172 SZFGJXDOQKAQAE-QFIPXVFZSA-N 477.561 2.032 0 1 JEAF CCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cocn1 95879357 ZRFJHMZGRHONPP-KZKAQZJJSA-N 452.555 2.484 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCC1CCCCC1 95885777 DKVWOTRLSYZTID-PABCKOPISA-N 480.627 2.071 0 1 JEAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccc(Cl)nn3)CC1)[C@H]1C=C[C@H]2[C@H]2CC[C@H]21 195267840 GMXNKMCRRWILFB-ASOAYHERSA-N 455.990 2.475 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4ccc5c(c4)OCCCO5)nc23)N1 205035403 ISUWBJBBYZSZER-SXGWCWSVSA-N 461.482 2.257 0 1 JEAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 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CCOCCN(CCOCC)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82139916 CKODYTMAJWHNMG-LJQANCHMSA-N 487.576 2.500 0 1 JEAF O=c1c(NCc2ccsc2)c2n(c(=O)n1CCN1CCOCC1)C[C@H](Cc1ccccc1)N2 82204942 XTFNTDKFXSFMLI-FQEVSTJZSA-N 467.595 2.053 0 1 JEAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1 95572466 FPIAWVUUBDJBEZ-UHFFFAOYSA-N 453.564 2.039 0 1 JEAF O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCN(C[C@H](O)c2cc3c(cn2)OCS3)CC1 138298141 SNTLNXLEMNIQBQ-APWZRJJASA-N 468.554 2.426 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 169367763 RSTBAYLBZBFSKD-IZULFBDQSA-N 455.990 2.475 0 1 JEAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)[C@H](C)N)[C@@H](C2)N(CC2CC2)CC[C@]315 200369072 LEETVZZJYZMIJI-DHGCDGCCSA-N 481.637 2.383 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC 299878750 JQPJRVXGCGFWJF-WRIXXORMSA-N 498.576 2.409 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(O)c4[nH]3)cccc12 586937245 SBZDUIBBFMGRDO-INIZCTEOSA-N 453.524 2.383 0 1 JEAF Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(S(C)(=O)=O)nc2)C3)ccc2c1COC2=O 1772625064 QJXVECIYEAVFLG-NRFANRHFSA-N 499.589 2.016 0 1 JEAF C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc(C(F)(F)F)c2)C1=O 1857540725 YRFNUNRYCVLHPX-SFHVURJKSA-N 455.414 2.003 0 1 JEAF COc1ccc([C@H]2NCCO[C@@H]2Oc2cc(F)c(S(=O)(=O)N=c3nc[nH]s3)cc2F)cc1 1857640046 KQGHIFONBGUSMR-QZTJIDSGSA-N 484.506 2.114 0 1 JEAF COc1ccc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(NCc5ccco5)ncnc43)C2)cc1 61908194 OKXLLSGOKBYXAU-VQTJNVASSA-N 450.499 2.432 0 3 JEAF COCCCNC(=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCN(C(C)=O)CC1)O2 2491781 NEGNMRUDOILHNM-RBBKRZOGSA-N 459.587 2.426 0 1 JEAF CC(=O)N1CCC(C(=O)N[C@@H]2CCN3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]3C2)CC1 25184810 ADQUAEDIEZGSGC-CRAIPNDOSA-N 482.459 2.260 0 1 JEAF biogenic CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC1 27424006 XRVFWDDJBBPNJM-VXKWHMMOSA-N 488.629 2.394 0 1 JEAF C[C@]12Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]1[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]2O 28105017 LGPIKYUOVSTCHV-BGXNMNLRSA-N 457.523 2.043 0 1 JEAF CCCCS(=O)(=O)N[C@H](CC(=O)O)CC(=O)N1CCC(CCCC2CCNCC2)CC1 29213385 FQAXZJXGVJQPRG-FQEVSTJZSA-N 459.653 2.348 0 1 JEAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(-n3cccn3)c2)CCOC1 45283971 UETRWAZKCGRCEM-ISJGIBHGSA-N 470.520 2.464 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCCCN1CCCC1 82071071 NKTICYXMSVUUNM-IBGZPJMESA-N 489.667 2.337 0 1 JEAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C(C)(C)OC(C)=O)C3 82196140 FDRBTENMHNYBCR-UHFFFAOYSA-N 472.464 2.092 0 1 JEAF CO[C@@]12CC[C@@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 89464656 SILMEZJWWQTRJT-STVOXHSWSA-N 464.562 2.484 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1ccncc1 95717219 VVDSKTGRNCTLJL-KHCICDEESA-N 497.621 2.439 0 1 JEAF C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95900853 DDTMCUFVLBWJID-FNOOYVSXSA-N 467.566 2.449 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C=C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 145728530 XHCZDLXBOGRRTI-IZULFBDQSA-N 453.974 2.251 0 1 JEAF CCn1nc(-n2cc(Cn3c(N)nc(C(F)(F)F)cc3=O)nn2)c2ccc(C(F)(F)F)nc21 169350425 KWVYCPDXCQJWAS-UHFFFAOYSA-N 473.341 2.257 0 1 JEAF CNC(=O)c1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 204167974 ABGMGGNYLNDYAV-UHFFFAOYSA-N 476.537 2.374 0 1 JEAF C/C=C(/C)C(=O)OCC1=C[C@@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@]1(OC(C)=O)[C@H]2C1(C)C 238765255 FRYCXWWVPUKZMN-JDVLTCNISA-N 488.577 2.018 0 1 JEAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(Cl)cnc32)cc1N[C@@H]1C[C@H]1CO 1772599376 UAYXQFIOSGYLPW-XGWLTEMNSA-N 462.913 2.100 0 1 JEAF CN(C[C@H](O)CO)C(=O)CN1CC=C(c2[nH]c3ncc(F)c4c3c2CN(C)c2ccc(F)cc2-4)CC1 1772615029 PITWUEDTKPLWAY-KRWDZBQOSA-N 497.546 2.359 0 1 JEAF Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1 1857587745 IRYAJNZVJASVSQ-QGZVFWFLSA-N 464.927 2.462 0 1 JEAF C[C@H](CCCC(O)(CO)CO)[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 2356389797 HPLSPEXKVCTFLL-IVFBTJMVSA-N 468.675 2.470 0 1 JEAF CCCO[C@H]1[C@H]([C@H](COC(=O)c2ccccc2O)OC(=O)c2ccccc2O)O[C@@H](OCC)[C@H]1O 2356711760 VKRBJYIBLRSBNI-KFKQDCOOSA-N 490.505 2.398 0 1 JEAF CC(C)(C)OC(=O)NCCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 13478055 QHUUEMNRBFCZSS-UHFFFAOYSA-N 466.583 2.205 0 3 JEAF O=C(N1CCN(c2ccncc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 581950 UVSOONHNXNPACT-UHFFFAOYSA-N 467.954 2.123 0 1 JEAF NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1 13835304 OJHDVAOAFKILCS-UHFFFAOYSA-N 495.411 2.364 0 1 JEAF CC(=O)N[C@H](C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1c2ccccc2C[C@H]1C(N)=O)C(C)C 28702242 OPWUQYJVWGDYKH-PMVMPFDFSA-N 470.614 2.436 0 1 JEAF COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N3CCOCC3)c2cc1OC 40917038 NZVKUVKNUQRIFE-UHFFFAOYSA-N 453.499 2.039 0 1 JEAF COc1ccc2nc(C)cc(NC(=O)CN3C[C@@H](CN4CCN(C(C)C)CC4)OC3=O)c2c1 72121409 ZDFDUZZPDSKBNR-LJQANCHMSA-N 455.559 2.337 0 1 JEAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82208596 CKTKNLAVAQGAJK-WPFOTENUSA-N 466.582 2.376 0 1 JEAF CC(C)NC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@@H]2CO 95869036 MBCPOPIOKWJXAP-KUSCKROYSA-N 492.620 2.411 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 95889116 WLLMLOSTZXXUJY-KAGYGMCKSA-N 474.602 2.264 0 1 JEAF Nc1nc(N)c2cc(CNc3ccc(Cl)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)ccc2n1 169333728 RLSWWYNKNSHREI-INIZCTEOSA-N 472.889 2.108 0 1 JEAF CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2Cc3c(C)ccc(C)c3[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)C2(CC2)[C@H]14 238756993 STRRLWSZGQUEPP-FMMBCNLSSA-N 456.535 2.303 0 1 JEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(F)(F)F)ncc4[nH]3)CC2)CC1 586955492 JQUFGSTWWVPQDW-UHFFFAOYSA-N 474.509 2.290 0 1 JEAF COc1ccc(S(C)(=O)=O)cc1NC(=O)CN1CCC(NC(C)=O)(c2ccccc2)CC1 621476146 UMUTYSXLZBOWRX-UHFFFAOYSA-N 459.568 2.165 0 1 JEAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H](OCC(C)C)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356333792 WGUCBRBCJOYAQR-FTMCFMMZSA-N 482.570 2.397 0 1 JEAF C[C@@H](CCC[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356582927 CJQRVJNKQSUIFP-ZFKQKCDHSA-N 468.675 2.324 0 1 JEAF COc1ccc(CC(=O)N2CC[C@@H]3CC(=O)N([C@@H](Cc4ccccc4)C(N)=O)CC[C@H]3C2)cc1 2356865250 WKEKPQSHOURBAU-GPXNEJASSA-N 463.578 2.421 0 1 JEAF CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNC(=O)N3CCOCC3)n(C)n2)cc1 2356868457 XBWWZYRHOYRZBI-ILWGZMRPSA-N 452.603 2.373 0 1 JEAF Cc1cc(C)cc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CN2C(=O)COc3ccccc32)c1 4410948 BSHUXSGNCZHXET-FQEVSTJZSA-N 451.523 2.357 0 3 JEAF O=C(CCCc1cccs1)N[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O 13473189 SLQOCBSEBZMZGE-RWSUSOHTSA-N 486.598 2.001 0 1 JEAF COc1ccc([C@H](CC(=O)O)NC(=O)CCNC(=O)c2cc3cc(C(=N)N)ccc3o2)cc1OC 13776180 UPXTXJXYROSJCC-INIZCTEOSA-N 482.493 2.186 0 1 JEAF C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1 13799358 OAHPPGDAFVCFGP-HSZRJFAPSA-N 478.534 2.202 0 1 JEAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)O 29327058 VRINBXDOTCWLFD-PMVMPFDFSA-N 460.534 2.067 0 1 JEAF O=S(=O)(N[C@H]1CCC[C@H](NS(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2 38141973 NHTQBDSTSJORPU-KBPBESRZSA-N 488.534 2.304 0 1 JEAF O=C(NCCCNCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1 49037245 MDOXEDXYAOFWJD-UHFFFAOYSA-N 454.619 2.335 0 1 JEAF O=C(O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1F 95879557 QMCHXIHBKUSAHC-NTSGDEEZSA-N 484.505 2.092 0 1 JEAF C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95900849 DDTMCUFVLBWJID-YPQJORDQSA-N 467.566 2.449 0 1 JEAF CC[C@H]1COC[C@@H]2c3nc(c(O)c(=O)n31)C(=O)NCc1ccc(F)cc1OCCCCC(=O)N2C 103245025 JLQUVLLKDGHPON-DLBZAZTESA-N 488.516 2.062 0 1 JEAF O=C(Nc1nccs1)[C@@H]1C[C@@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 143318360 NXKCEYDUKWXANC-DOMZBBRYSA-N 451.516 2.108 0 1 JEAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(I)c(OC)n1 169705074 KLOMOTVXMWDMTA-UHFFFAOYSA-N 470.267 2.314 0 1 JEAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(CF)COC2)o1 207416581 GDRHSCXKKDHHCK-OAQYLSRUSA-N 457.458 2.474 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@H](CO)CC1 261127451 KMPASXUCNYUDBJ-FZMZJTMJSA-N 477.541 2.192 0 1 JEAF CCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(I)c21 299831236 IZSZDPFSJZSGIB-NSHDSACASA-N 492.335 2.030 0 1 JEAF Cc1c(NS(=O)(=O)c2ccc3nc(/C=C\S(C)(=O)=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586928198 ZAUKAVLWXHUCFK-QXMHVHEDSA-N 487.563 2.177 0 1 JEAF CCCCCOc1cc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2cc1Br 587221029 UJXXTGNBIOVNHK-CHWSQXEVSA-N 499.362 2.198 0 1 JEAF COC(=O)[C@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587409639 IUAYVCWWWPHVDC-CRAIPNDOSA-N 456.929 2.329 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1CC1CCOCC1 961785732 MDLCPXJPIQTBKA-GVAUOCQISA-N 479.577 2.236 0 1 JEAF C[C@@H](C=C[C@@H](C)[C@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356389431 UZMSBSHNTQAMIG-SOCLWYPPSA-N 480.686 2.490 0 1 JEAF COc1ccc(CCN(C)C[C@@H](O)CN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC 29314204 DCEGTIOLLGWSBO-OAQYLSRUSA-N 472.582 2.184 0 1 JEAF COC(=O)[C@H](C)O[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 40471804 GGTDKKGLJWETMU-BMKGCZOWSA-N 466.383 2.080 0 1 JEAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccnc1 45371945 LWSJQJQMKYBWTR-UHFFFAOYSA-N 462.514 2.251 0 1 JEAF CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C 53314078 XAFMIDMQPXYJKC-UHFFFAOYSA-N 456.259 2.498 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95711317 GWIXTHCSKGXARS-JBYIUTFZSA-N 455.555 2.382 0 1 JEAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889087 STJDJGWFCLPLNX-SCWSEQNSSA-N 491.541 2.143 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95899476 OULIBHROKCSRNC-RIPRBREISA-N 474.517 2.430 0 1 JEAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)Nc1ccc(OC)nc1 96902334 GWGHONLCHRTMPN-SVFBPWRDSA-N 458.540 2.118 0 1 JEAF Cc1nc2c(C)cccn2c1C(=O)[C@@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 169687361 JGBRHDKZFQXXSW-UYAOXDASSA-N 466.563 2.296 0 1 JEAF O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(C(=O)N4CCNCC4)cn3)nc12 221304065 BSGQHAMZJBZCDP-UHFFFAOYSA-N 460.542 2.018 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@@H](C)O)cc1 586934798 AYHDPWQAQLORDW-DYVFJYSZSA-N 484.538 2.031 0 1 JEAF CC(=O)c1cc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)n(C)c1 963706671 WSTRRYDTGJZJRZ-FIXSFTCYSA-N 461.518 2.349 0 1 JEAF Cc1cnc([C@@H]2CN(c3cnc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1 1772639184 NWHHPUDKDYLIBY-AWEZNQCLSA-N 489.545 2.475 0 1 JEAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 755801 FQTIATVHRQYXNN-WWMYMODYSA-N 474.989 2.296 0 1 JEAF Cn1cccc1C(=O)N1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@@H]2C1 4236046 YQVHOWPOBQOFHL-FQEVSTJZSA-N 458.474 2.340 0 1 JEAF biogenic CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1 13589011 CHLRBUCDMGUVOV-UHFFFAOYSA-N 475.470 2.101 0 1 JEAF COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O 25421591 CWCHABLLGLOYGN-SFTDATJTSA-N 461.534 2.127 0 1 JEAF biogenic O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1 28261218 PQHFRDIOWWBJIP-HXUWFJFHSA-N 494.017 2.013 0 1 JEAF COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)[C@H](C)C3)nc(N)c2cc1OC 58503183 PZLDMJQEKRSBKQ-SPLOXXLWSA-N 465.510 2.106 0 1 JEAF COC(=O)[C@]1(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C[C@@H]2CN(C(C)=O)[C@@H]1CC2=O 102962881 CCBTYXINQAJPRZ-YBGOQADZSA-N 480.542 2.499 0 1 JEAF O=C(O)CNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118524503 UBVVTDCKDDURLB-UHFFFAOYSA-N 478.958 2.008 0 1 JEAF O=C(N[C@@H](Cc1ccccc1)C(=O)NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1 169290348 NJYPRSFKCDEKCF-PXZFESRASA-N 455.514 2.112 0 1 JEAF C[C@H](CC[C@@H](O)C(CO)CO)[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 255205796 DIPHJTHZUWDJIK-RBXIPAPSSA-N 468.675 2.326 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O)OCC 299881935 OWWQSOKJUGGCHG-TYPHKJRUSA-N 484.530 2.368 0 1 JEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2nc(C(=O)O)cc(C(=O)O)c2-c2[nH]c(C(=O)O)cc21 587397350 UMNPVWSOBNOBHS-HSZRJFAPSA-N 477.385 2.119 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1cc(C2CC2)[nH]n1 961954734 USDDYBXTBDMZQW-SDHOMARFSA-N 487.560 2.068 0 1 JEAF NC(=O)C1=C(N)NC2(CCCCC2)[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963187005 RZUAOVBMXALILU-ORAYPTAESA-N 458.868 2.115 0 1 JEAF CC(C)(C)OC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772606031 MEWKDLGRKBRJAF-DEOSSOPVSA-N 482.589 2.114 0 1 JEAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(Cc2ccc(F)cc2)C4)cn1 1772607976 VZQMWTRMDBGERH-UHFFFAOYSA-N 460.517 2.303 0 1 JEAF C=C1C=CC(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@H](C)CCCCCC)[C@H](CCO)C(=O)N1 2356345358 ONGSLGFACDWAIV-JYWLFISISA-N 493.645 2.349 0 1 JEAF CC=C(C)C(=O)O[C@H]1C[C@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356645270 KMYNFLQGDUKKKB-KEIZBESESA-N 450.484 2.231 0 1 JEAF COc1ccccc1[C@@H]1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1 28827322 MHDQYCFTKWLOFC-VQIMIIECSA-N 478.553 2.142 0 1 JEAF CON(C[C@@H](C)CCCCCCCCCCc1cccnc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35066438 QTNAFZASVRWZNR-MOJIEUQSSA-N 468.635 2.434 0 1 JEAF O=C1N[C@H](CC2CCCCC2)C(=O)N2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C[C@@H]12 36355571 IIVJVANDEGJBIC-UHOSZYNNSA-N 453.992 2.447 0 1 JEAF biogenic COc1cccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NC2CC2)c1 66079840 QOHMSPNBUSKWFR-UHFFFAOYSA-N 492.576 2.452 0 1 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C 82237149 RYPVFXYOZMOFDL-HBFSDRIKSA-N 476.643 2.045 0 1 JEAF CC(C)OP(=O)(OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O)OC(C)C 95594895 MVHOCVJLJPSKTK-WOIDLZKHSA-N 475.870 2.319 0 1 JEAF Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCC4CCCCC4)CC[C@@H]32)cc1 95885705 SAYNGBVDCYLSDA-CJTFWIGWSA-N 494.654 2.380 0 1 JEAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1)Nc1cncnc1 101366792 XJKQXGOQMQUXFR-WOJBJXKFSA-N 489.540 2.177 0 1 JEAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(CN2CCN(c3ccncc3)C2=O)cc1 169290211 PQSFNPOPVDGSFR-DVDCVZMFSA-N 483.528 2.222 0 1 JEAF COc1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)cc1OC 169294365 GSCCZRKVERMPLE-BZEOBUNJSA-N 478.611 2.303 0 1 JEAF COc1ccccc1N1CCN(CCCON2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C(=O)C[C@@]3(C)C[C@@H]2C)CC1 169370867 VARSBEQERZZGBX-DGVLTSMXSA-N 469.582 2.375 0 1 JEAF C[C@@]1(c2sc(-c3cncc(N4CCOCC4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1 207741534 IDJVIBIBYDMHQK-SFTDATJTSA-N 497.042 2.460 0 1 JEAF CNc1nc2cc(Cl)ccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21 218290402 XNZMRLNWOQVBPY-ZDUSSCGKSA-N 490.973 2.142 0 1 JEAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)[C@H]12 253668040 UQSHHWKIQCOPBU-NUOAGLAWSA-N 482.581 2.044 0 1 JEAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 299874648 BSPFEKZDZAEKNW-AAIMPIBUSA-N 472.630 2.340 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc([C@H](N)N=O)cc4[nH]3)cccc12 586934617 HPVYRAKWUBRHEX-XMSQKQJNSA-N 495.565 2.401 0 1 JEAF CCCCNS(=O)(=O)c1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1 586957622 CZEXTKMTDLCSPT-IBGZPJMESA-N 452.558 2.110 0 1 JEAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5[C@H](C(=O)O)[C@@H]5C(=O)O)[nH]c4c3)cc2)CC1 587971333 ZRLAPWMFQYAAQS-DKUWSORSSA-N 491.548 2.104 0 1 JEAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C(=O)N1Cc1cccc(Cl)c1 2356708637 XHWHBZOFFPBQJP-DENIHFKCSA-N 464.953 2.380 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4C[C@](C)(CO)C[C@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl 2356824302 GUMAURJUFBPLHI-RUUKHYIASA-N 482.957 2.101 0 1 JEAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(N(C)C)cc3)S[C@H]12 2356861658 ULKRNAQEWFXSTQ-WQIFRTTPSA-N 470.595 2.071 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc2cnnn2CCCC1=O 61945975 KMYKLRXROVKHNJ-IMWIBFENSA-N 496.612 2.067 0 3 JEAF NC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1 8635764 BWMLZPUICXXXRJ-DWLFOUALSA-N 468.627 2.005 0 1 JEAF biogenic O=C(O[C@@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 14436031 PPICYMRYNBNSAI-PWRODBHTSA-N 458.375 2.019 0 1 JEAF biogenic O=C(N[C@@H](CO)CN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1 14971825 XUJLISIHNHPVBN-GGAORHGYSA-N 477.577 2.473 0 1 JEAF COc1cccc(N2C(=O)[C@H]3C[C@@H](NS(=O)(=O)c4ccc(F)cc4F)CCN3C2=O)c1 25179693 NBMVMXUYOZXVJY-SUMWQHHRSA-N 451.451 2.252 0 1 JEAF biogenic COc1cnc(-n2cc(C)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 34820911 UMKOYXLSSFVZDT-UHFFFAOYSA-N 472.505 2.233 0 1 JEAF COc1ccc2nnc(CNc3cc(C(F)(F)F)cc4ncc(N5CCN(C)CC5)nc34)n2n1 95560414 ZSQVQAHPLRMZGY-UHFFFAOYSA-N 473.463 2.459 0 1 JEAF COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1 95675969 BXPDQGCNKCQIEP-WOIUINJBSA-N 471.510 2.160 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95715988 FLKVFXYODWJTGZ-QYWGDWMGSA-N 459.518 2.213 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)C 95856891 WIJHLCNCWFONNF-PNLZDCPESA-N 461.584 2.269 0 1 JEAF O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1C(=O)NC1CCCC1 95880260 DPTDXZKLHKTBCB-ZQRMPTRQSA-N 491.592 2.052 0 1 JEAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccc(F)cc1 95906886 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FHWSWXNTTYURLL-UHFFFAOYSA-N 471.514 2.001 0 1 JEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O)N1 587845181 ZJMYBBUVTXMXDS-UIDAKOAVSA-N 482.346 2.360 0 1 JEAF CCOc1ccc(Br)cc1S(=O)(=O)N(C)C[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1 618012874 AGPGHTBWMOEVTM-ZQIUZPCESA-N 460.394 2.073 0 1 JEAF CO[C@H]1CCC[C@@]2(C1)c1cc(O)ccc1C[C@@H](C(N)=O)N2C(=O)[C@H](Cc1ccccc1)NC(C)=O 961953353 QYOREVKIWLMFQY-HZMCFHPPSA-N 479.577 2.163 0 1 JEAF O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F 1857756376 LAILWPXCJXIJHN-HNNXBMFYSA-N 488.434 2.189 0 1 JEAF CCCCC[C@@H](O)[C@H]1O[C@H](Oc2cc(OC)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O 2356360571 IWMIDPSROIPQSB-FWSBJAEPSA-N 478.538 2.193 0 1 JEAF CNC[C@]12C=C[C@@H]3[C@@]4(O)C(=O)CCCC[C@@H]5CC[C@H]6CC(=C4C(=O)O)[C@@]35[C@]61CN(C(=N)NC)C=C2 2356373569 CMILJLANSVBWOB-RCVINBOBSA-N 480.609 2.033 0 1 JEAF COc1cc2c(=O)n(C[C@@H]3CCCO3)c(=O)n(CC(=O)Nc3ccc(F)cc3F)c2cc1OC 2467868 FMMQDFZCQMIUBQ-AWEZNQCLSA-N 475.448 2.276 0 3 JEAF aggregator CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(F)cc1 61949122 BWZVDCCWESEGOZ-SBZFUYPRSA-N 463.509 2.462 0 3 JEAF Cn1c(Cc2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)cc21 3588007 SSGASICGZBSISG-HNNXBMFYSA-N 491.828 2.055 0 1 JEAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccnc1 13759568 LKJAJQNXOPUHBI-SFTDATJTSA-N 485.585 2.194 0 1 JEAF CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(c2cccnc2)S[C@H]1C(=O)O 27519724 UYKIMRRDCSTAIU-XERREHJYSA-N 470.551 2.272 0 1 JEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC[n+]4cccc(C=O)c4)ccc3nc2-1 28360235 IOINVTXHLVMTEO-NDEPHWFRSA-N 498.515 2.259 0 1 JEAF NCC(=O)NC[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 43618904 QMJSYLGJZKLTGA-QRWLVFNGSA-N 456.930 2.182 0 1 JEAF biogenic O=C(CC1CCCCC1)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49792834 WGNAIEOFTSJCFX-PXOHRUDZSA-N 480.569 2.144 0 1 JEAF COc1cc(/C=C/C(=O)OCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1O 84733562 ODDOMPOZMACVJU-ZRDIBKRKSA-N 490.490 2.271 0 1 JEAF CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21 95662464 KIFQYAAFTRSDSI-NQSCKRDGSA-N 479.537 2.026 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 95886571 SKGYYFBYLQDJLU-VPBXCIAMSA-N 469.582 2.011 0 1 JEAF O=C(O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1 95887752 WUYMKGAOXGWOLL-MQYXYMALSA-N 477.535 2.252 0 1 JEAF Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@H](N)CC4)c2)cc1 167953919 PWSDYEQLYJBVDN-GOSISDBHSA-N 488.577 2.426 0 1 JEAF Cc1ccc(-n2nc([C@@H]3CCN(S(C)(=O)=O)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204755797 VTLDYNVEPJFACW-MRXNPFEDSA-N 465.539 2.225 0 1 JEAF C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccc(Cl)cc21)[C@H]1CC1(Cl)Cl 210882524 VXEHBXKVUALCSG-HOHNDFHHSA-N 498.798 2.477 0 1 JEAF O=C1NC(=O)N(CC2CCNCC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 299868230 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479.599 2.231 0 3 JEAF CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 3977983 FEBLZLNTKCEFIT-PINAFAOVSA-N 452.494 2.367 0 1 JEAF CC(C)CN1CC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O 13819383 PXXQXBNYVWENDC-YADHBBJMSA-N 465.550 2.466 0 1 JEAF CNC(=O)CNC(=O)CCCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 14966999 HUKQIZXJUZXWDP-MRXNPFEDSA-N 484.416 2.355 0 1 JEAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@@H]3C2)c1 33684937 NEMZLLFUPGMYBS-AHRSYUTCSA-N 454.552 2.336 0 1 JEAF biogenic CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 42852786 ZYJVXGGOTKOCRF-RUXJNVQHSA-N 468.675 2.467 0 1 JEAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCN(c3ccccc3)CC2)C[C@@H]1O 64560152 AAZMPANXGYITPF-VXKWHMMOSA-N 490.526 2.266 0 1 JEAF COc1cc(O)c2c(c1C)C(=O)OCC(=S)NCC(=S)N[C@H](c1nc(C)no1)CSC2 71329101 ZXVVLSBHIBVIFK-LBPRGKRZSA-N 482.609 2.380 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(F)cc1 95885032 NCTKGAFXJZHGHT-DHNNRRLOSA-N 474.504 2.421 0 1 JEAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO)c1ccccc1 95905319 OHFYHQXGQPRZCD-MISYRCLQSA-N 452.960 2.347 0 1 JEAF NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1c(Cl)cnc2[nH]c(-c3cnn(C4CCNCC4)c3)nc12 169329259 SVQKJNKAPILWNS-FCLUMBPUSA-N 452.950 2.487 0 1 JEAF CCc1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@H]2CC[C@]2(C)[C@H](OS(N)(=O)=O)CC[C@H]12 169685537 LDOGEZTUWBORPG-XCVIRLNASA-N 458.602 2.276 0 1 JEAF CCC[S@](=O)c1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1 200521428 OTAYHRITIADLTG-HKBQPEDESA-N 462.959 2.360 0 1 JEAF C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)=NC(=O)N=2 209385650 HLLCUUQNMYLUHY-MRXNPFEDSA-N 475.578 2.414 0 1 JEAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccsc3)cn2CCN2CCC2)CC1 218787771 QHFPMNTVJHAPJM-UHFFFAOYSA-N 452.588 2.172 0 1 JEAF CC(C)[C@@H](O)CCCCCCCCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C(=O)O 2356347760 YITLPLMNDZBHRQ-ONXPQMGJSA-N 492.650 2.200 0 1 JEAF COc1cc(C=C(Cc2ccccc2)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](O)[C@H]3CC=C[C@@]2(O)O3)ccc1O 2356779478 SWTVQNHDEMIVOS-VRCQNKPTSA-N 496.512 2.279 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](C)C(=O)N2 755952 QNHHIXSZVYIORK-MZKRTTBSSA-N 468.598 2.260 0 1 JEAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2 3919173 XVIKFFNGSSURCJ-MOPGFXCFSA-N 459.543 2.066 0 1 JEAF Cn1c(=O)c2c(ncn2CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O 22933129 TZLYFICKQCHHME-UHFFFAOYSA-N 494.546 2.119 0 1 JEAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)CO1)Oc1ccccc1 27107457 FHOMLXUBFCNLJT-IHTGBPOHSA-N 476.430 2.093 0 1 JEAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2ncnc(C(C)C)c2=O)CC1 27992114 AAMZKHQMZAFZCZ-UHFFFAOYSA-N 455.559 2.213 0 1 JEAF C[C@]12Oc3cc(-c4ccccn4)oc(=O)c3C(=O)[C@@H]1[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]2O 28759737 AGWZLKDKFSIPHL-YRQRYNLRSA-N 455.507 2.192 0 1 JEAF N#Cc1ccc(S(=O)(=O)NCCN2C[C@@H]3CN(Cc4c[nH]c5ccc(F)cc45)C[C@H](C2)O3)cc1 34608000 BZLVWGJGWNHXRQ-OYRHEFFESA-N 483.569 2.042 0 1 JEAF CCOC(=O)[C@](CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC 36179159 NMLHTJNZGQJTJI-HXUWFJFHSA-N 474.532 2.081 0 1 JEAF CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)NC)CC4)c3n2)cc1 43009561 IYBMOXXTNOCCOV-UHFFFAOYSA-N 493.572 2.058 0 1 JEAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(Cl)ccn23)C1)C(=O)O 71316868 OTCWHHBFFQOWCU-DYHNYNMBSA-N 460.943 2.437 0 1 JEAF COc1cc2nc(N3CCCN(C(=O)c4ccncc4)CC3)nc(NC[C@H](C)O)c2cc1OC 82118955 COHOIVLGUWXKTG-INIZCTEOSA-N 466.542 2.187 0 1 JEAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95797526 BYJYQWVFWAZTPN-SONWIMMPSA-N 461.562 2.353 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O 95854358 DBDHEQMRMVFWJH-JLHGSKIFSA-N 495.642 2.317 0 1 JEAF O=C(Nc1ccccc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO 95905059 WUBVHKKTSJJLMH-WDSOQIARSA-N 451.520 2.224 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NCC5CC5)s4)nc23)N1 144851143 LBBGABHYAHRZCY-CHHVJCJISA-N 463.523 2.352 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(Br)cc4F)nc23)N1 145922797 ULVKVOQLACKQGH-RZNTYIFUSA-N 487.293 2.393 0 1 JEAF CCO[C@@]12CC[C@H](C(=O)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@@H]12 169370822 LXYMAMBIGFXLBY-WLGKIENUSA-N 483.609 2.357 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)C2CCN([C@H]3CCOC3)CC2)cn1)c1cc2ccncc2o1 224978325 QYPNQTPTNGGVQO-SFHVURJKSA-N 470.551 2.180 0 1 JEAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cnnc(O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177309 VFKDROUEVZPIOK-AOOOYVTPSA-N 482.495 2.422 0 1 JEAF C[C@]1(c2nn(-c3ccc(C(F)(F)F)cc3)c(=O)nc2O)N[C@H](C(=O)O)Cc2cccc(F)c21 962899965 OYCMRMPQFXGAQM-XOBRGWDASA-N 464.375 2.353 0 1 JEAF CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2356285936 ASVJAWCTJGRONQ-DNMDETFRSA-N 489.664 2.474 0 1 JEAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 13519996 HRWCVUIFMSZDJS-JQHSSLGASA-N 466.625 2.391 0 3 JEAF in-man CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CC2)C(=O)N1CCCN1CCCC1=O 95571431 ACYWKBHJHFGEOB-IBGZPJMESA-N 460.619 2.436 0 3 JEAF CC1(C)N=C(N)N=C(N)N1c1ccc(Sc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1 3630937 GOKMANFICRASBS-UHFFFAOYSA-N 464.603 2.209 0 1 JEAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 4040914 ZKTYLNXGFQGSQP-VWNXMTODSA-N 452.555 2.301 0 1 JEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccccc1)OCCO3 27769094 KFDRYMKNYWBGSS-NDEPHWFRSA-N 498.515 2.187 0 1 JEAF COC(=O)CCCNC(=O)[C@H]1[C@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)CC(C)(C)C 33604629 LSMHPKGCXRCICK-WIYYLYMNSA-N 476.574 2.292 0 1 JEAF biogenic O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(CCNC1=O)C2 35850046 NBAQFYQQNMLQDY-AREMUKBSSA-N 453.502 2.431 0 1 JEAF CN1C(=O)NC(=O)[C@@]12Cc1cc3nc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)[nH]c3cc1C2 49066525 DMNRKPIFKROOMT-UHFFFAOYSA-N 479.500 2.131 0 1 JEAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 82219267 LDOBOJSJGOWBDP-JOGCXEPKSA-N 464.559 2.009 0 1 JEAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95691700 LUHNOTAECPFVLC-GSHUGGBRSA-N 483.569 2.472 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O3)cc1 95730531 LXUHOAUTESRKLV-YCRNBWNJSA-N 468.598 2.297 0 1 JEAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)CC5CC5)C[C@H]34)cc2)cc1 95795085 UXHPJSJBAOCQQE-PLXFJCCSSA-N 461.562 2.353 0 1 JEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2C(=O)Nc1ccccc1 95881654 NNSFVWHQEZSLFM-LGKPFJOYSA-N 488.548 2.027 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(F)cc1 95885036 NCTKGAFXJZHGHT-CSGUBPAMSA-N 474.504 2.421 0 1 JEAF O=C(Nc1ncc(F)s1)[C@@H](OC1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 113271693 ZIVKNTQDGNBUFX-SFHVURJKSA-N 485.559 2.179 0 1 JEAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1 195152032 ZBSURXIIEJERBJ-XCOBIXOWSA-N 474.414 2.217 0 1 JEAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@H]4C(=O)C[C@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 195179758 GKDLGHONOSJPAV-HNGQCJMISA-N 453.583 2.444 0 1 JEAF CC(=O)O[C@@H]1C2=C(C)[C@@]3(C=CC(=O)OC3(C)C)CC[C@@]2(C)[C@@H]2C(=O)O[C@@H](C)[C@]3(O)C(=O)O[C@]1(C)[C@@H]23 238732364 UTFVTJYLPLJXBI-DWUQAOKTSA-N 488.533 2.151 0 1 JEAF C[C@]12CC[C@H]3[C@@H](C=C[C@@]4(O)C=C[C@@H](O)C(=O)[C@]34C)[C@@H]1CC[C@@]2(O)[C@@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O 255217711 HLGBVMDJNZGRMZ-FLJSVRDRSA-N 486.605 2.060 0 1 JEAF CN1CCN(CCNC(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1 1772619778 BYNMQMFHBHMFLI-UHFFFAOYSA-N 487.608 2.088 0 1 JEAF CCN1CCC[C@@H]1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O 4076459 PLLLXUMPWKFEFR-GOSISDBHSA-N 474.627 2.317 0 3 JEAF CCOC(=O)C(=O)[C@@]1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C(=O)[C@@H]1c1ccccc1 3472294 IPMRJRMWTMGXAM-CYFREDJKSA-N 456.447 2.497 0 1 JEAF biogenic,in-vitro CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1 27711525 ZFZFIKYZTUDCCW-QFIPXVFZSA-N 465.579 2.139 0 1 JEAF CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3cccc(CC)n32)c(=O)[nH]1 28522143 DXQDQBBOYMGQKB-UHFFFAOYSA-N 496.593 2.135 0 1 JEAF Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O 38381617 MWYWLZQVFNXNEI-IBGZPJMESA-N 469.925 2.447 0 1 JEAF C[C@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1[nH]c(=O)n2C 40585067 YLTXCSKIHIRQQN-APWZRJJASA-N 491.548 2.113 0 1 JEAF N[C@@H](CC(=O)N1CCS[C@@H]1C(=O)NCc1ccc(O)cc1)Cc1cc(F)c(F)cc1F 66080439 LLVZNJQSRNBDJA-SPLOXXLWSA-N 453.486 2.287 0 1 JEAF COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2C(=O)C1CCCC1 95666053 FNFXKOVNMHKFFM-AZOUXBGGSA-N 483.609 2.249 0 1 JEAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(CN2CCN(c3ccncc3)C2=O)cc1 253666867 PQSFNPOPVDGSFR-PPMYUTJDSA-N 483.528 2.222 0 1 JEAF N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 254111207 BYVCWZZBFXRPON-OYTPZHDJSA-N 491.496 2.339 0 1 JEAF COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)c1ccccc1 587395791 ONFKTHLFLAWMGY-VDABOFBKSA-N 466.490 2.158 0 1 JEAF CC1=CC2(C=C(C)N1C[C@H](C(=O)O)c1ccccc1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963225942 WINHANCWKIAUAK-BVSLBCMMSA-N 487.560 2.355 0 1 JEAF COC(=O)c1ccc(CN2C[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)[C@@H](C)C2)s1 1772578931 ZGEBBGQCOLCUSL-XJKSGUPXSA-N 457.556 2.395 0 1 JEAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)CCc2ccccc2)[C@H]1NC(C)=O 1857628461 YDVWHCJGULWOGU-TUNNFDKTSA-N 458.559 2.122 0 1 JEAF CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1 2356838850 MDYBPJRMGUPQTL-QLXKLKPCSA-N 474.598 2.284 0 1 JEAF COCCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2ccncc2)c1 3013453 YQZYEBZYSHLFIA-NQIIRXRSSA-N 487.560 2.496 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2OC)/C=C/NC(=O)[C@@H](Cc2ccccc2)NC1=O 5340652 HBLUGHSSFJXCOA-QMNBFXIVSA-N 492.620 2.185 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(O)c(OC)c4)nn3C)nc2n(CCC)c1=O 13559735 YYXAWGYLICFAQN-UHFFFAOYSA-N 495.540 2.002 0 1 JEAF COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)CCN4CCCCC4)[C@@H](CO)O3)nn2)cc1 95677716 CTEVGNUGMCZMIF-CQOQZXRMSA-N 471.602 2.245 0 1 JEAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO)c1ccccc1F 95678308 INJNPRWYOQJIJD-BAGYTPMASA-N 474.558 2.285 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C 95692905 PQYPJTAQDSWLTB-VVBPWWLESA-N 469.542 2.081 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1ccncc1 95717233 VVDSKTGRNCTLJL-XLNZFTOWSA-N 497.621 2.439 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95796424 SYGWJDNQUITLCA-RZFNWQHOSA-N 499.539 2.498 0 1 JEAF COc1c2cc(c(O)c1OC)CCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCc1ccc(O)c-2c1 95919453 YWDJXOYFWMXMLZ-NCAZYNQWSA-N 490.549 2.265 0 1 JEAF biogenic,in-vitro O=c1ccn(COCCCS(=O)(=O)N[C@H](c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1 116098181 ZMVSYAHRWNAOGX-XMMPIXPASA-N 499.589 2.399 0 1 JEAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)nn3)nc2n1C1CCCC1 118588932 JHEJQKUXSYTVIK-CALCHBBNSA-N 489.584 2.358 0 1 JEAF Cc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1 169335122 JFJPPLMXACBWQU-UHFFFAOYSA-N 476.368 2.012 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(c5ccc(O)cc5)C(=O)[C@@H]34)[C@H]2C(=O)N1c1ccc(O)cc1 169363833 OBHDAQCTNRIIMV-VCKBKBOKSA-N 456.454 2.071 0 1 JEAF CC[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NCCC(C)C)C(C)C 169365081 UKUNJMCKBATEQU-DXGJXXFVSA-N 498.709 2.122 0 1 JEAF O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(O)cc1)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(c4ccc(O)cc4)C(=O)[C@@H]3[C@H]12 195397922 OBHDAQCTNRIIMV-IQPYEDJSSA-N 456.454 2.071 0 1 JEAF Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)c1 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29414501 CSPHWZKKPHVWQX-UHFFFAOYSA-N 464.956 2.421 0 1 JEAF NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 34867476 JXNGDSIPMBNTNL-HJOGWXRNSA-N 494.592 2.453 0 1 JEAF in-vitro COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)n1 40900500 JOWAHYCRARBVIO-ZDUSSCGKSA-N 476.459 2.188 0 1 JEAF CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCC(S(C)(=O)=O)CC3)CC2)no1 71296973 PXFPBXBUCOVDBI-UHFFFAOYSA-N 455.581 2.141 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)Cc1ccncc1 95726291 AGLKVSZFYJNUSF-IXFSTUDKSA-N 462.554 2.286 0 1 JEAF O=C([C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1nccs1)N1CCOCC1 95879782 KLFOQJJJOQHNLQ-NAMDQGSHSA-N 496.633 2.285 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 95901588 NURZYHIHZDJTSB-LQZFSELZSA-N 488.544 2.359 0 1 JEAF N#Cc1ccc(S(=O)(=O)NCCN2C[C@@H]3CN(Cc4ccc(OC(F)F)cc4)C[C@H](C2)O3)cc1 137219200 UPVJFSQQJZKWHC-OYRHEFFESA-N 492.548 2.023 0 1 JEAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(CO)CO)c12 169686626 HJNLGBGEASKQAT-UHFFFAOYSA-N 477.562 2.296 0 1 JEAF COc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)c1 205667087 BUUBXHARNCJISZ-GOSISDBHSA-N 463.473 2.079 0 1 JEAF CO[C@]12C=C[C@@]3(C[C@@H]1C(=O)NCCCCCCN)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 653787258 BWDVTAJZQCJMEI-QXIQULQJSA-N 467.610 2.248 0 1 JEAF CO[C@@H](CN1CCC2(CC1)CCN(C1=CC(=O)O[C@@H]1C)C2=O)c1ccc2c(c1C)COC2=O 1772654523 PNZDFESIWKDHOG-IERDGZPVSA-N 454.523 2.497 0 1 JEAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCC[C@@H]3CO)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356343674 RVKISTJELODJEX-ZPJMUNTASA-N 454.608 2.049 0 1 JEAF CC(=CCC[C@H](C)CCO[C@@H]1C[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O)C(=O)O 2356371451 JYWKFVMKBAWNJP-HGMJPEFSSA-N 492.565 2.274 0 1 JEAF C[C@]12C=CC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]3(C)[C@H]1CC2 2356454110 YXVVBZMPFWHCQW-YVIPWZNQSA-N 450.572 2.473 0 1 JEAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21 61945227 AQNXVUKJJKKERF-IBGZPJMESA-N 460.494 2.045 0 3 JEAF N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1 40935515 YGILJCFFVYMINT-RXVVDRJESA-N 456.568 2.042 0 1 JEAF CCCCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)CC1 72116620 YGSIBUIQEBFYLP-UHFFFAOYSA-N 454.552 2.478 0 1 JEAF CCN(CC)CCCNc1nc(N2CCCN(C(=O)COC)CC2)nc2cc(OC)c(OC)cc12 82118913 WCXDTJXOBGEDOA-UHFFFAOYSA-N 488.633 2.476 0 1 JEAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C 82166748 PSNCQKGMXWSJBM-YADHBBJMSA-N 458.603 2.421 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC 82167892 PAYKFUZQWOIIGT-NHCUHLMSSA-N 476.643 2.128 0 1 JEAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95833541 RAWZADNKXQBMBA-MDOVXXIYSA-N 465.547 2.066 0 1 JEAF CNC[C@H]1Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95850297 GJSCVGWEXUPFQW-LRDNONRASA-N 459.547 2.304 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)C 95853534 HNAHSZOZZNPVNF-RTXPOLOASA-N 499.674 2.415 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CN(S(=O)(=O)c2cccc(F)c2)C1 95864607 ZVFIVHDBUWYCIQ-HXUWFJFHSA-N 459.543 2.247 0 1 JEAF COc1c(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C 96926938 WWLOJOQNPFKRFQ-UHFFFAOYSA-N 486.550 2.456 0 1 JEAF Cc1c([C@@H](O)CN2CCC[C@@H]2CN[C@@H](CO)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O 205634672 KUVBLHGXBKKWKR-XATISFHKSA-N 480.561 2.465 0 1 JEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@@H](C)S3)cc1 206071048 VIZLUYUJWRLUPP-NCZPKUJHSA-N 466.983 2.491 0 1 JEAF CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@]23N[C@@H](C(=O)C(F)(F)F)Cc2ccccc23)C1 962761265 HHWIPLVRKWMWHB-QVKFZJNVSA-N 453.461 2.285 0 1 JEAF CS(=O)(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1 1857743824 ATPGXQYJSRBLBD-IYARVYRRSA-N 462.620 2.152 0 1 JEAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C(=O)N1Cc1cccc(Cl)c1 2356518276 LJVKANLTOVZHLX-GMAHTHKFSA-N 476.964 2.447 0 1 JEAF CN(C(=O)Cc1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1)[C@H](CN1CCCC1)c1ccccc1 26574252 YYTNVVBMOFTKNZ-JOCHJYFZSA-N 493.651 2.250 0 1 JEAF CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2CCCO)cc1 82191198 OSJLPJQREXZEKB-SFHVURJKSA-N 483.525 2.010 0 1 JEAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CP(=O)(OCC)OCC)C1 82208030 FJMLINBVTRDFHX-RDGPPVDQSA-N 462.524 2.458 0 1 JEAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N/C(=C\c3ccc(Cl)cc3)C2=O)CC1 84742278 SZVFRYZTUUSZGG-HZQOKBKYSA-N 470.957 2.424 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95680192 YFZSHGIIPPPJHG-PONJGIIJSA-N 469.542 2.081 0 1 JEAF COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C 95691319 WEZMNWQXUMSVMO-JLHGSKIFSA-N 475.586 2.404 0 1 JEAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1 95886782 BFMUKDQHXWTQHE-SRCYTUNASA-N 498.576 2.240 0 1 JEAF O=c1ccn(COCCCS(=O)(=O)CCc2ccc(F)c(OC3CCCC3)c2)c(=O)[nH]1 96172686 MYTUYDVEKMJROF-UHFFFAOYSA-N 454.520 2.019 0 1 JEAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1=CCOC=C1 101033577 WGHFKULHHVVGGJ-UHFFFAOYSA-N 450.476 2.282 0 1 JEAF CS(=O)(=O)CCNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 114767977 JTBZQFPJAGUBTJ-UHFFFAOYSA-N 492.565 2.492 0 1 JEAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CCc2ccc(O)cc2)C(=O)CO)c1 117302113 NEVDYRORTWZMKE-NUNAXRQHSA-N 451.567 2.265 0 1 JEAF Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 147597396 VTLGULPGZSNOSU-UHFFFAOYSA-N 465.482 2.235 0 1 JEAF Cc1cc(Cn2c(N)c(N(C)S(=O)(=O)c3ccccc3)c(O)nc2=O)ccc1Br 584905529 LSIKVMZORUTPRB-UHFFFAOYSA-N 479.356 2.475 0 1 JEAF in-vitro COC(=O)c1cc2[nH]c(-c3nn(C)c(C(=O)O)c3I)nc2cc1OC 587179661 FJBIHNGSKSUADB-UHFFFAOYSA-N 456.196 2.061 0 1 JEAF CCOC(=O)[C@]1([C@@H]2CCOC2=O)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962623166 KQUYBUYARXHECS-YLNUKYHNSA-N 475.494 2.457 0 1 JEAF COC(=O)C[C@]1(C(=O)O)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963804872 BHIPFXQNSHOVRB-RUZDIDTESA-N 480.473 2.296 0 1 JEAF COc1ccc(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)cc1 1857549195 KUQSINRQTKSTCT-UHFFFAOYSA-N 454.508 2.115 0 1 JEAF CC(=O)O[C@@H]1C=C(C)[C@H]2[C@H]([C@@H]3O[C@@H]2C[C@](C)(O)[C@H](O)CC[C@]3(C)OC(C)=O)[C@H]1C(C)(C)OC(C)=O 2356785648 ALPFBQLOUKGIEB-WLOPHSOXSA-N 496.597 2.453 0 1 JEAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)c(OC)c1 773037 HEGOCZJVRASFME-ZCYQVOJMSA-N 482.581 2.310 0 1 JEAF CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O 14965933 ZMXJLHIWVKZBQT-SCTDSRPQSA-N 496.649 2.186 0 1 JEAF CNCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]2C1 25204670 BDLOYQXKGAKUOW-HNAYVOBHSA-N 456.930 2.277 0 1 JEAF biogenic COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NC(C)(C)C)cc1 27104419 UYASRSHBXASYNZ-PMACEKPBSA-N 465.572 2.051 0 1 JEAF 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UEQJLNUIQMZJMB-RZNKLVQRSA-N 460.552 2.398 0 1 JEAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ncco3)CC2)C1 101588106 QGMAZYIXRDEJNO-UEDWGHLCSA-N 466.460 2.054 0 1 JEAF N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(C#N)cc(F)cc2c(=O)n1-c1cncc(F)c1)C1CC1 220861415 ODINWZYFQOTDIS-SFHVURJKSA-N 486.446 2.320 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1F 473170713 KYXVVLWRZVDBNP-IIMJZQEZSA-N 492.490 2.200 0 1 JEAF COC(=O)CN[C@@H](c1nc(C(=O)OC)cc2c1[nH]c1ccccc12)c1nnnn1C(C)(C)C 1857567430 YGQPCSUPEMKSGF-IBGZPJMESA-N 451.487 2.096 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3ccc(F)cc3)[C@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356289731 YMOLMUSFVCSJAD-GVMRPCBKSA-N 461.465 2.079 0 1 JEAF CC=C(C)C(=O)O[C@H](C)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356656960 PUZMUSCURFTATE-KAAFWGSMSA-N 464.599 2.140 0 1 JEAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)N4CCOCC4)[C@H]2C(=O)N3)cc1 2356851908 QLCUOZIXGMKVMG-GOTSBHOMSA-N 476.533 2.443 0 1 JEAF O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO 61948498 WFWFNPMEAYYDAZ-FDQAVAEMSA-N 460.546 2.374 0 3 JEAF NS(=O)(=O)c1nc2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1 13835306 NOJQAHBGMABANB-UHFFFAOYSA-N 460.383 2.407 0 1 JEAF O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O 25426048 AXTOTZANFMVBRC-MOPGFXCFSA-N 464.547 2.445 0 1 JEAF biogenic CC(=O)Oc1ccccc1CCc1cc(=O)c2c(o1)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O 33834057 LAAFXTHXGQEXHV-VJTSUQJLSA-N 486.473 2.374 0 1 JEAF biogenic,in-vitro COc1cc([C@@H]2c3cc4c(cc3[C@](O)(C(C)(C)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 34884776 DGUWTHFUJOHQFM-CSDRQFRESA-N 472.490 2.334 0 1 JEAF CO[C@@]1(NC2=NCCN2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CS[C@@H]21 40465174 QHMGORTUUIKTPY-NOZRDPDXSA-N 478.574 2.400 0 1 JEAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Cl)cc1 58504360 QMHCERIZINJQIK-NQXQZCDUSA-N 499.844 2.307 0 1 JEAF Cc1ncsc1CCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205394 CRRKRDJRJNAWIO-KRWDZBQOSA-N 451.552 2.403 0 1 JEAF C[C@@H](NC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1ccccc1 95678061 YLLZUOSUTCBCJJ-DPDLHNOKSA-N 450.532 2.280 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 95901418 SWOCEPZEXMNKQZ-GRTAZNFBSA-N 494.592 2.321 0 1 JEAF O=C(Nc1ccccc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO 95906857 FPUMQEXGOLJBEM-YSIASYRMSA-N 451.520 2.224 0 1 JEAF COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCS(=O)(=O)CC1 96913697 KWARCMYNKYVWMI-UHFFFAOYSA-N 459.503 2.163 0 1 JEAF CCOC[C@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O)C(C)C 144065254 SRMVCYYZYNDTCC-BESBDSHLSA-N 460.619 2.074 0 1 JEAF Cc1c([C@@H](O)CN2CCN(C[C@@H](O)c3ccc4c(c3)C[C@@H](C)OC4=O)CC2)ccc2c1COC2=O 205501599 XXHJEMFFGVIBHN-YBEMNCNDSA-N 480.561 2.151 0 1 JEAF C[C@@]1(c2cc(NC(=O)c3cn4ncsc4n3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1 207721759 WUVCDLWMUXYNAJ-IBGZPJMESA-N 476.559 2.496 0 1 JEAF COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCCN2CCOCC2)cc1Cl 211310438 JYGJLOZZTXETOG-HDICACEKSA-N 487.004 2.269 0 1 JEAF CCn1cc(Br)c(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)n1 587000702 PNECOSMAXMLDSV-UHFFFAOYSA-N 454.350 2.154 0 1 JEAF O=C(CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587025893 SKIBLJNPMDGRIQ-UHFFFAOYSA-N 499.578 2.069 0 1 JEAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 587244422 HSVWERDINQSLSK-UHFFFAOYSA-N 488.548 2.453 0 1 JEAF O[C@@H]1CO[C@@H]2[C@H](Oc3cc4nc(-c5c(F)cc(N6CCOCC6)cc5F)c(F)cc4[nH]3)CO[C@H]12 1772577802 XWTFTAXDAGERCQ-DPZOUVDISA-N 477.439 2.390 0 1 JEAF NC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O 1911578751 HZNASZKZGGDBHO-WAOWUJCRSA-N 461.518 2.406 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)(C(C)=O)[C@@]12C 2356787656 VKIVNVHEEXIDMH-IFXNPRIJSA-N 462.583 2.348 0 1 JEAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@H]12 2356855770 RTCAOGLKSAFIPY-RSJGLCBASA-N 482.484 2.290 0 1 JEAF CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC 6002346 LALHHNVMESHQTI-OALUTQOASA-N 494.541 2.016 0 1 JEAF C[C@H]1CCCCN1CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12 8662088 UGRNKHMKAVNUGH-KRWDZBQOSA-N 460.600 2.307 0 1 JEAF COc1ccc(Nc2ncnc3c2c(I)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1 13809486 BIGRANHUKHSGPF-POFSUORWSA-N 482.278 2.427 0 1 JEAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 27987657 NXDNCWIRWUGRIN-UHFFFAOYSA-N 478.549 2.141 0 1 JEAF CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccc[nH]1 29546439 XLPHNZIXCGYIJI-MLCQCVOFSA-N 473.618 2.302 0 1 JEAF Cc1cc(Cl)c(O)c2c(=O)c3c(Cl)c(Cl)n([C@@H]4C=C(CO)[C@H](O)[C@H](O)[C@@H]4O)c3oc12 38576217 UMYLEZLFZDFTNY-GNYXYAQESA-N 476.696 2.278 0 1 JEAF biogenic COc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 73156262 WPLIOUGEFJMVJY-UHFFFAOYSA-N 465.554 2.134 0 1 JEAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3cccc(-c4ccncc4)c3)O2)CC1 95885476 CJQKUWIWJFMMQY-JVYGEBFASA-N 494.636 2.022 0 1 JEAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccccc1 95905318 OHFYHQXGQPRZCD-IHPCNDPISA-N 452.960 2.347 0 1 JEAF COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)C2=O)CC1 101044622 SCZZUILIZZEKFJ-CZYKHXBRSA-N 482.625 2.277 0 1 JEAF Cc1c([C@@H](F)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O 168534009 VCTPBYIMYGVTND-QFIPXVFZSA-N 464.501 2.039 0 1 JEAF CN(Cc1cn(Cc2ccc(F)cc2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169322769 ZSWPVRBHLQQVOH-QFIPXVFZSA-N 457.460 2.355 0 1 JEAF CCCNS(=O)(=O)c1ccc(CN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 206314703 PYYPTMOYMKNKEM-QFIPXVFZSA-N 479.553 2.264 0 1 JEAF N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 254111205 BYVCWZZBFXRPON-KEJFTWOCSA-N 491.496 2.339 0 1 JEAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]34C=C[C@@H](O)OC4)c(O)c2C(=O)O1 962968812 NQHPBBUIWOUJOM-CHNGYCBNSA-N 499.903 2.399 0 1 JEAF CCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H]2CCCN2C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356416787 GIWJLESAWPRBJX-WBADGQHESA-N 470.614 2.445 0 1 JEAF CC(=O)OCC1=CCC=C(Cl)CC[C@H]2C[C@@H](OC(=O)C[C@@H]1O)[C@@H]([C@@H](O)C=C(C)CC(=O)O)O2 2356542747 DWBDRCLEXGDLHH-BCYLSMINSA-N 486.945 2.385 0 1 JEAF CCCC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@H]3C(=O)O[C@@H]4O[C@H](O)[C@]12[C@H]43 2356566719 QTGGBLZJPCUAQM-GUFXKURQSA-N 494.581 2.307 0 1 JEAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H]2CCCN2C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356697878 VAPUILOXKWGXSJ-WBADGQHESA-N 470.614 2.300 0 1 JEAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 61922568 CJAVXSYFNMBGRL-CBGDNZLLSA-N 461.584 2.386 0 3 JEAF O=C(NCCN1CCOCC1)C1=C(Cl)C2=N[C@H](c3ccccc3)C[C@@H](C(F)(F)F)N2N1 100480224 PMICUNDEBOULAN-GJZGRUSLSA-N 457.884 2.180 0 3 JEAF COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)ccc23)cc1 15956201 FGNWDDDDOFPCGX-LJQANCHMSA-N 497.504 2.174 0 1 JEAF biogenic O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3S(=O)(=O)Cc3cccnc32)CC1 26567076 SRBMUYJSJQBQGB-DEOSSOPVSA-N 498.992 2.132 0 1 JEAF O=C([C@@H]1CCCN1C(=O)c1ccc(C(=O)N2CCC[C@@H]2C(=O)N2CCCC2)cc1)N1CCCC1 27521597 YVVDWZDGEIWMOE-SZPZYZBQSA-N 466.582 2.141 0 1 JEAF Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2C(=O)NCC(F)(F)F)c(O)c1=O 29047531 ROWZYDNMRQHGQR-UHFFFAOYSA-N 458.412 2.145 0 1 JEAF O=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 84671905 KNEXTBGOUQBYBS-GOSISDBHSA-N 497.625 2.330 0 1 JEAF C[C@@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95677436 UDMIDSQAUXVXMN-LRYKZCBQSA-N 453.495 2.489 0 1 JEAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900044 BBGNEXOMHSTGIT-FZDNCAFZSA-N 464.515 2.099 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@@H]2CO)cc1 95906807 IWFADUYKPOSHQE-UNWVZKJWSA-N 490.557 2.370 0 1 JEAF C[C@H](c1nc(=O)c2c([nH]1)CCOC2)N(C)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 208813646 KPWRNRLZGKFJGT-OAHLLOKOSA-N 456.518 2.096 0 1 JEAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261106274 HMNLGCBRRVMCDA-PXNSSMCTSA-N 464.526 2.450 0 1 JEAF COc1cc(-c2csc(N3C[C@@H](O)C[C@H]3C(=O)NC[C@H]3CCCO3)n2)cc(OC)c1OC 299874543 BOCAZLREJQUDFF-UXLLHSPISA-N 463.556 2.071 0 1 JEAF O=S(=O)(NCCc1nc2cnncc2[nH]1)c1cc(Br)ccc1Br 586943427 WHBSZRMWOHVROH-UHFFFAOYSA-N 461.139 2.399 0 1 JEAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(Cl)cc(C)c2[nH]1 587225579 PWKBNQJAWVNXAN-GLJUWKHASA-N 493.008 2.018 0 1 JEAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)N1CC[C@@H](O)C1 653845428 ZHQDXUJBHCRZBE-LLVKDONJSA-N 488.480 2.112 0 1 JEAF Cc1cc2c(cc1F)[C@](C)([C@H]1C(=O)C(=O)N(CCN3CCNCC3)[C@@H]1c1ccccc1)NCC2 962303104 UOTUCUOXCOMADG-FKCDAAJZSA-N 464.585 2.169 0 1 JEAF COc1cccc(NC(=O)CN2CC(NN(C)C)=NC[C@@H](Cc3cc(Cl)ccc3OC)C2=O)c1 1857756745 MCOCUMYAPBBPFT-QGZVFWFLSA-N 487.988 2.462 0 1 JEAF CC1(C)C=Cc2c(ccc3c2N(O)[C@H]2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@]32O)NC6=O)O1 2356845622 OGSBQFWVXXYUEK-YILDNDPKSA-N 465.550 2.316 0 1 JEAF CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O 9545437 OPMWVMPJCPJBLO-UHFFFAOYSA-N 456.524 2.080 0 3 JEAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)N4CCOCC4)C[C@H]2C(=O)N3)c(OC)c1 8299971 GKMADPQADQIPQI-JTSKRJEESA-N 494.548 2.338 0 1 JEAF biogenic COc1cc2nc(N3CCN(C(=O)[C@H]4COc5cc(C)c(C)cc5O4)CC3)nc(N)c2cc1OC 27651951 MNWJZXUINCGSBQ-JOCHJYFZSA-N 479.537 2.335 0 1 JEAF CCCCCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271946 OWQWQBMVZOWMLP-AXYAUJGNSA-N 469.542 2.106 0 1 JEAF C[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(CCO)CC1 40641350 RQPOWAWQZPTSDT-ZOWQFLOBSA-N 456.627 2.349 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2 95700973 HSYRIBPGSBPZNX-KVBPKVOFSA-N 452.555 2.431 0 1 JEAF Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)cc1 167954160 PWSDYEQLYJBVDN-SFHVURJKSA-N 488.577 2.426 0 1 JEAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1c2ccccc2CS1(=O)=O 1772598030 MUJNRQSOVQJBPK-PMACEKPBSA-N 461.971 2.076 0 1 JEAF CC(C)NC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 25421487 JFFUKTGGUOJWBB-SFTDATJTSA-N 489.592 2.011 0 1 JEAF biogenic Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CCC3 27990319 KXIGHABTZWHJET-MRXNPFEDSA-N 451.483 2.146 0 1 JEAF COCCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(CC=C(C)C)c1ccccc13 36381572 AMTHAWCBCAMGOV-NVQXNPDNSA-N 481.549 2.360 0 1 JEAF COc1ccccc1N1CCN(CCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1 40917683 VJCWBQYSUVFCFK-MENVUMQLSA-N 494.636 2.277 0 1 JEAF CSc1ccc(CN[C@H]2CCNC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 40975432 RZNILJFESMQPTO-VQTJNVASSA-N 495.571 2.376 0 1 JEAF O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NC1CCC(C(=O)O)CC1 73311821 BREBOVQVSLZNSU-UHFFFAOYSA-N 461.540 2.163 0 1 JEAF O=C(N[C@H]1CCCCNC1=O)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 82081682 VANMPNBZFNMNPV-SFHVURJKSA-N 476.489 2.399 0 1 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C 82236835 AAXQVKDFVQQOBY-VCBZYWHSSA-N 483.034 2.081 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)CC5CC5)C[C@@H]34)cc2)c1 95795809 LXXWWLHOTJSDTI-JCYRPKCISA-N 461.562 2.353 0 1 JEAF COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCC4CC4)N(C(=O)NC(C)C)[C@@H]32)c1 95879921 PNJODJFNQXELSP-ZQRMPTRQSA-N 494.592 2.132 0 1 JEAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO)c1ccccc1 95904811 DFSAPNLXYMUBAT-QRQLOZEOSA-N 452.960 2.347 0 1 JEAF CC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1 96272870 JHISKEZJFUUGOR-UHFFFAOYSA-N 454.619 2.292 0 1 JEAF NC(=O)c1cc(-c2cnc(N3CCOCC3)nc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113201033 BIMCXPLBXFZUGZ-UHFFFAOYSA-N 486.532 2.186 0 1 JEAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)CNCCS(C)(=O)=O 206084515 RRXLHFUTCAGGON-UHFFFAOYSA-N 470.599 2.044 0 1 JEAF N#Cc1cc(-c2ccnc(Nc3ccc(CN4C(=O)OC[C@@H]4CO)nc3)n2)cnc1N1CC[C@H](F)C1 221139147 IFBIVJHYFATESF-PXNSSMCTSA-N 490.499 2.410 0 1 JEAF CNC(=O)[C@H]1C[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587234399 FJUQZSAQSKMXJO-KGLIPLIRSA-N 457.473 2.335 0 1 JEAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582725 NUNUTLNZADAPFX-OYRDERLMSA-N 460.442 2.319 0 1 JEAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCNC(=O)C(F)(F)F 653698589 BZGLWWUEKRFOAK-UHFFFAOYSA-N 488.430 2.141 0 1 JEAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963032883 UCHNUSFXTALMSY-UPCLLVRISA-N 471.579 2.187 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]21 2356707047 GZFZYNNSPMGQAY-QFWBOWHKSA-N 464.511 2.007 0 1 JEAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(OC(F)(F)F)cc3)CN21 2356811760 BQJAZGZOJKPTNV-JTJHWIPRSA-N 498.546 2.034 0 1 JEAF C[C@H](O)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO 2356875079 ZZEANNAZZVVPKU-TYZKUDCASA-N 482.655 2.195 0 1 JEAF CC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)no2)CC1 36351132 YNMQDSOZPBEXSH-UHFFFAOYSA-N 461.588 2.035 0 3 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C(C)C)C(=O)N2 755997 HRLLQDZWJHXXEY-VXKWHMMOSA-N 458.603 2.195 0 1 JEAF CN(C)C(=O)C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28967874 LHEYUZBDQIKKNB-IAQYHMDHSA-N 492.424 2.036 0 1 JEAF COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@@H]4[C@]1(C)CC=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@@H]32 28973469 XZKVBCSVEVIEBX-YJCISAIBSA-N 486.517 2.026 0 1 JEAF CC(=O)Oc1ccc2c(O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cccc2c1 40402902 ODJFITUNFGEDKG-ACESQOTJSA-N 460.435 2.295 0 1 JEAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCCN)cs1 82072167 SLOWRALJEVEKGT-UHFFFAOYSA-N 483.550 2.431 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)NC(C)C)[C@H](C)CO2 95687997 VXRVFHCAZZOOIT-LZJOCLMNSA-N 478.590 2.196 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95715990 FLKVFXYODWJTGZ-WHSLLNHNSA-N 459.518 2.213 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95734794 YKCDBQLHOOFCLT-PNLZDCPESA-N 494.585 2.366 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCCc1ccncc1 95885492 XINMNOWMZQSCNC-NEWJYFPISA-N 457.546 2.079 0 1 JEAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95891966 HUYMYVHHWCSOLP-ZWDAVXSWSA-N 467.522 2.464 0 1 JEAF NC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc12 143885029 GWRXOYRNXOSNDH-XWIAVFTESA-N 469.904 2.234 0 1 JEAF CC1=C(N2C(=O)C3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C[C@@H]2C)COC1=O 206932375 GZQBZFYKKVFELZ-QKKBWIMNSA-N 454.523 2.233 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)C[C@](C)(O)C1 209924559 VSGVIDQIYSTDSG-MQJDWESPSA-N 477.541 2.335 0 1 JEAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)CC(C)C)cc21 219020488 DHAXEIHOHLUHRE-QZTJIDSGSA-N 451.633 2.049 0 1 JEAF CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CO)Cc1ccccc1)[C@@H](C)CC 2356324805 LLNCQMGXHNBIJZ-JIXPZRSMSA-N 483.609 2.080 0 1 JEAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 2356698073 DKCLRZNHWAAVOH-AICSHRDJSA-N 470.584 2.402 0 1 JEAF CN1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@](C)(O)CC[C@@]32CCC(=O)NCCN2CCOCC2)CC1 2356817331 DJXDLOYDLFCWDD-VBWPBTNGSA-N 478.722 2.235 0 1 JEAF O=C(O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 13438773 RTQDJONLCOQVMI-IRXDYDNUSA-N 472.350 2.354 0 1 JEAF CO[C@@H]1C(CO)=C[C@H](n2c(Cl)cc3c(=O)c4c(O)c(C)cc(Cl)c4oc32)[C@H](O)[C@H]1O 14684004 MPBNDUAEVIPFQP-ZUHTVMMCSA-N 456.278 2.279 0 1 JEAF biogenic COC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26574354 GHJXLPDOJOFHJL-VTYKHRGPSA-N 467.522 2.004 0 1 JEAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Cl)cc1 32024681 QMHCERIZINJQIK-PYPNTSRVSA-N 499.844 2.307 0 1 JEAF CN1CCN(CCCNC(=O)[C@@H]2CCCN(C(=O)c3csc(Nc4ccccc4)n3)C2)CC1 82081482 STCTVNSLNKDJAO-LJQANCHMSA-N 470.643 2.493 0 1 JEAF COc1cc([C@@H]2c3cc4c(cc3[C@](O)(C3(O)CCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 95552474 DGPLODSYUUCVHX-VWXOGXHKSA-N 484.501 2.478 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 95702613 MTDZHLXXPWNADT-AXHZCLLHSA-N 489.576 2.460 0 1 JEAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95735367 LKDAMHONCJEZRZ-HEHGZKQESA-N 457.369 2.116 0 1 JEAF Cc1c([C@@H](O)CN[C@@H]2C[C@H]3C[C@@H]2N(C[C@H](O)c2ccc4c(c2C)COC4=O)C3)ccc2c1COC2=O 205639320 DWPAQZUEQBTJJR-HZIJRFIXSA-N 492.572 2.464 0 1 JEAF CC(C)Cn1c(=O)n(C)c(=O)c2nc(S(=O)(=O)CCCO)c(Cc3cccc4ccccc34)nc21 299828779 IRDPKUAJGIZVTC-UHFFFAOYSA-N 496.589 2.046 0 1 JEAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1 586936868 AWJVYKFCTXCZIC-KRWDZBQOSA-N 485.610 2.057 0 1 JEAF CC1=C(c2ccc3nc(CNS(=O)(=O)c4ccc(F)c(F)c4F)[nH]c3c2)NNC(=O)C1 587135542 GONCQCHRIWOTPC-UHFFFAOYSA-N 451.430 2.214 0 1 JEAF COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OC 587429698 WONBVFUZVDXXCO-VOIUYBSRSA-N 481.436 2.342 0 1 JEAF OC[C@H]1O[C@@H](O[C@H]2CCCCc3ccc(O)c(c3)Oc3ccc(cc3)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356407137 QSTYADUFZMJDBF-ONPUBHRQSA-N 460.523 2.029 0 1 JEAF CC(C)[C@H](NC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O 2356685788 FOQWEGLHHJIBBB-HOOSLVGPSA-N 454.527 2.453 0 1 JEAF O=C(O)C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356695850 ZGPNCTWJGMFQSJ-MLNNCEHLSA-N 499.633 2.459 0 1 JEAF OC[C@H]1O[C@@H](O[C@@H]2CCCCc3ccc(cc3)Oc3cc(ccc3O)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356730226 PKSQEEVWJOYKFZ-KUWCBLARSA-N 460.523 2.029 0 1 JEAF CC[C@H](C)C=CC(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@H](N(C)C)[C@@H](C)O3)[C@H](C)O2)c(O)n1 2356795882 MPDUJVGJGRTVAW-FLFBHEROSA-N 492.617 2.127 0 1 JEAF CCC[C@H](CO)CCCC(=O)[C@@H](O)C(=O)CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1 2356838849 MDYBPJRMGUPQTL-MRDQGFSESA-N 474.598 2.284 0 1 JEAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 13657379 BHEFHSCQSORRQM-KBPBESRZSA-N 452.552 2.356 0 3 JEAF CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3)C(=O)O 15955706 MYSBCETWPNTPLT-PEBXRYMYSA-N 458.511 2.091 0 1 JEAF biogenic COC(=O)[C@@H](C)O[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26748409 GGTDKKGLJWETMU-DSCMMHCUSA-N 466.383 2.080 0 1 JEAF Cc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1 29487011 IZYNHTZHTZUNKK-OFNKIYASSA-N 477.652 2.297 0 1 JEAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc([S@@](=O)CCCO[N+](=O)[O-])cc1 43122484 FYRHMLSTRMMNFS-JGCGQSQUSA-N 465.436 2.289 0 1 JEAF CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)N2CCNCC2)cs1 82072531 HFGHHTRVUADHGB-LJQANCHMSA-N 487.626 2.332 0 1 JEAF COc1cc2nc(N3CCCN(C(=O)C(N)=O)CC3)nc(NCCCc3ccccc3)c2cc1OC 82118943 ABPTVJCTZYJTMK-UHFFFAOYSA-N 492.580 2.216 0 1 JEAF C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O)CC(C)(C)C 82235512 HATGUTXKZUPSTQ-NQIIRXRSSA-N 458.603 2.360 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccccc1 95853688 LRGQRQSILJGYFZ-PNCHPQGNSA-N 475.611 2.410 0 1 JEAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(CC3CCOCC3)[C@@H](C(=O)N(C)C)[C@@H]2CO)cc1 95879659 DFMVDJNZCSGOJU-YQIMAOPZSA-N 481.593 2.002 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@H]1O2 95900620 CMSFJVGZZAIMOJ-PMTIONAUSA-N 454.523 2.015 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@H]2CO)cc1 95906804 IWFADUYKPOSHQE-WPYKKVEZSA-N 490.557 2.370 0 1 JEAF Cn1cnc2cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O 115625675 RAYGUJNYQIKURC-SFHVURJKSA-N 460.582 2.099 0 1 JEAF COCCCOc1cc(C(=O)Cn2nc3c(C)cc(OCCO)nn3c2=N)cc(C(C)(C)C)c1 116060979 RQCQTYRUCOQEAP-UHFFFAOYSA-N 471.558 2.285 0 1 JEAF COc1ccc(CNc2nc(N3CCO[C@@H](CO)C3)ncc2C(=O)NCc2ccccn2)cc1Cl 299826349 FWDBTWXRJWPUQH-GOSISDBHSA-N 498.971 2.273 0 1 JEAF Nc1nc(O)c2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2n1 587172967 OPEDMKRHKBIHOS-NSHDSACASA-N 464.505 2.414 0 1 JEAF CC(C)(C)NC[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC[C@@H](N)CCN 1772594100 IYWCXXBMZHKHQV-DXSZVSTRSA-N 473.750 2.493 0 1 JEAF COc1ccc(OC)c(CCOc2ncnc3sc4c(c23)CCN(S(=O)(=O)N(C)C)C4)c1 1857563682 XFQIQNBCLGRSFE-UHFFFAOYSA-N 478.596 2.495 0 1 JEAF CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H](O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1 2356352329 RMLHAXMHDFQHQT-SWHFUDTGSA-N 490.549 2.165 0 1 JEAF COc1cc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(NCC(C)C)ncnc43)C2)cc(OC)c1OC 61903493 SQUSAVVSBCOKLW-FXAWDEMLSA-N 486.573 2.312 0 3 JEAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC(C(N)=O)CC1)[C@H](c1ccccc1F)N(C)C2=O 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CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C 82236062 ZKKCFLLMKDDKSV-CBQOVEMMSA-N 490.670 2.373 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95679355 FGUJJBPBURPAEC-GCKMJXCFSA-N 481.615 2.191 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716003 FLKVFXYODWJTGZ-GCKMJXCFSA-N 459.518 2.213 0 1 JEAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1 95797128 DFATUARXDJAGGJ-ONBPZOJHSA-N 457.530 2.497 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)C 95825086 BAECQAVGIWZYOX-BSRJHKFKSA-N 475.611 2.198 0 1 JEAF COc1ccccc1CN1[C@@H]2c3cccc(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1 95880563 ZAJJUFKFQVSEJW-YTFNCPKPSA-N 459.546 2.337 0 1 JEAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3cccc(-c4ccncc4)c3)O2)CC1 95885478 CJQKUWIWJFMMQY-YAOOYPAMSA-N 494.636 2.022 0 1 JEAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(C4(O)CCCC4)nn3)O[C@@H]2CO)cc1 95906883 IOFUPEOKLSXRDG-XUVXKRRUSA-N 459.547 2.169 0 1 JEAF Cn1ccc(-c2ccc(-c3cnc4c(N)nc([C@H]5C[C@@H]6CC[C@H](C5)N6C(=O)c5nnc[nH]5)cn34)cn2)n1 103145860 WXGLBDJABWNETN-OSYLJGHBSA-N 495.551 2.443 0 1 JEAF CC(C)(CO)NS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1 137432767 LEBWFMOAVFZZQZ-UHFFFAOYSA-N 458.515 2.262 0 1 JEAF Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)nn1-c1ccccc1 144079709 LIXXRMDZHMVJDQ-UHFFFAOYSA-N 455.522 2.486 0 1 JEAF O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCN3CCNCC3)cc12)C(=O)O)c1ccccc1 473136754 USMWISTUCNGZDJ-QHCPKHFHSA-N 450.539 2.268 0 1 JEAF CC(C)C[C@@H]1C(=O)N(CCC(=O)C(=O)N[C@H](Cc2ccccc2)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473199357 ZCKIVRTUYJBQNC-XJUOHMSHSA-N 494.544 2.278 0 1 JEAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C(=O)O)c2[nH]1 586934847 FHJOVTHWFKQAEF-OAHLLOKOSA-N 471.944 2.369 0 1 JEAF Cc1ccc(N2CCN(C[C@H](O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)CC2)cc1C 653716323 GHTVGKYMFLKBOX-DHLKQENFSA-N 454.546 2.393 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccccc4)C[C@@H]3C)nc2c(F)c1OC 1772602054 AVHLFCCYVFIFLM-WMLDXEAASA-N 468.533 2.496 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)CC(=O)N2 755985 TVYYMYZRQWQLNF-HSZRJFAPSA-N 456.587 2.095 0 1 JEAF COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2491703 BTDTXLVYRAWLBN-AVRDEDQJSA-N 460.619 2.197 0 1 JEAF CCO/C(O)=C1\C(COCCNc2n[nH]c(N)n2)=NC(C)=C(C(=O)OC)[C@H]1c1cccnc1Cl 27640376 BWUHEIGRJBPZKR-ZBQKJFDRSA-N 491.936 2.355 0 1 JEAF Nc1nc(O)c2c(Cl)c(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 29334120 WYQHHZWQYMKJMS-CQSZACIVSA-N 473.873 2.231 0 1 JEAF C[C@](Cc1ccccc1)(NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)C(N)=O 29407979 HNPWLBONJSDJAH-YIXXDRMTSA-N 459.546 2.265 0 1 JEAF CCc1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1 38192054 SNRKPUYOWJQMEI-VPWUGEFZSA-N 493.453 2.216 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1cccnc1 95702296 FCXBRUJCOUGFST-JXQFQVJHSA-N 497.621 2.439 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(S(C)(=O)=O)CC1 95793721 QMCGQPNFGARRNV-OAQYLSRUSA-N 498.605 2.065 0 1 JEAF COCC(=O)N1CC2(CCN(Cc3cncnc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95796185 NEVWBVLPFKCHHD-JOCHJYFZSA-N 479.581 2.033 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 100678669 RSTBAYLBZBFSKD-ANWWMBAISA-N 455.990 2.475 0 1 JEAF CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O 169296537 RYALUUUTOTWBTP-LYUCWZGRSA-N 488.581 2.200 0 1 JEAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N4CC[C@@H](O)C4)c3O)c(=O)c2=O)C2(C)COC2)o1 207416801 ZSBXLRVFHKRIHC-QKFKETGDSA-N 481.505 2.030 0 1 JEAF CN(C)C1(C(=O)N2CCN(C(=O)c3cc(Oc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1 224694607 DZWVGXKLZPKLKS-UHFFFAOYSA-N 479.512 2.233 0 1 JEAF COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](C)O 299881999 PADIVXKMMKSQPO-WWPVKYPJSA-N 454.567 2.354 0 1 JEAF COc1c(Br)cc(C=CN2C(=O)NC(=CCCNC(=N)N)C2=O)cc1Br 2356796374 NELBJWAQDDAKGF-UHFFFAOYSA-N 487.152 2.500 0 1 JEAF O=C1NC[C@@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O 95598759 ABTCHBOOTPHOFH-JOCHJYFZSA-N 474.646 2.315 0 3 JEAF CCCCCCn1cc(CN2C[C@@H](N3CCN(Cc4ccccc4F)CC3)CS2(=O)=O)nn1 95603767 IGFRXGYWOIBRJW-JOCHJYFZSA-N 478.638 2.329 0 3 JEAF O=C1NC[C@H](CCCCN2CCN(Cc3ccccc3)C(=O)C2=O)N(CCC2CCCCC2)C1=O 199209141 NJMKPZJDHSYVAD-QHCPKHFHSA-N 482.625 2.325 0 3 JEAF COc1cc(C(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)NC4CCCCC4)CO[C@H]32)cc(OC)c1OC 25213044 RZQCOIPQTDNWPB-PXDUREFJSA-N 464.515 2.036 0 1 JEAF biogenic COc1ccc(OC)c2[nH]c(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc12 26850886 NLZPVKJFFHYJNR-INIZCTEOSA-N 481.509 2.080 0 1 JEAF O=C1NC[C@H](Cc2ccccc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 28827329 AKEVIWRLWQZPHU-AZUAARDMSA-N 462.554 2.209 0 1 JEAF COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@H]1CCCC[C@@H]1C 36066433 AQDAEISMOBCBMF-HQWINOELSA-N 497.592 2.126 0 1 JEAF COc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71295867 KRPDIXLJEUBOPY-GRARQNNCSA-N 467.927 2.171 0 1 JEAF COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)Nc4ccccc4)CC[C@H]32)c1 95886649 HNKTXFWRXJGOPG-IYSOMAHNSA-N 490.578 2.022 0 1 JEAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21 95887965 XOSWYVLCOHYXGY-UNWVZKJWSA-N 485.581 2.349 0 1 JEAF NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC12C[C@H]3C[C@@H](CC(NCC(=O)O)(C3)C1)C2 169361200 JFGDLHCIZTUNQF-ZCYXTWNBSA-N 486.613 2.292 0 1 JEAF CC1(n2cc(C(=O)c3cncc(NC(=O)Cn4cc(C(F)(F)F)nn4)c3)c3cncnc32)COC1 169707863 IYXBUBCVXGYHTO-UHFFFAOYSA-N 486.414 2.052 0 1 JEAF Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CC(=O)O/C=C/C(=O)O)c(O)c(C(=O)O)c(C)c1O2 238771717 QJIHLKQEDOWOBW-ONEGZZNKSA-N 472.358 2.234 0 1 JEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)C[C@H]1c1ccc(F)cc1F 1772648159 PPHKJHSGJCOLMM-SFHVURJKSA-N 454.474 2.109 0 1 JEAF C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c(N)c4)cnn3c2)cc1 1857771071 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2.049 0 1 JEAF C[C@H](CO)CC=C[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356483072 WXIRNLZYFSCREU-UAENIQRTSA-N 466.659 2.244 0 1 JEAF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4[C@H](OC(C)=O)C(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 17004795 NAIGEJFMLKYORU-PLIZYGJHSA-N 462.539 2.182 0 3 JEAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)[C@@H]3CCCN3)C[C@@H]1C(=O)N2 25208158 RYFZMLOWAKIKDN-VQTJNVASSA-N 468.941 2.373 0 1 JEAF biogenic Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)n1 72125898 SOSOLYMLXUWXON-UHFFFAOYSA-N 450.890 2.397 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C 95686771 IBQJHZUKHGABSY-IUKKYPGJSA-N 490.626 2.459 0 1 JEAF COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C3=O)cc1 95850471 TWZPICGCVYIJBM-DRSNIGMVSA-N 491.610 2.278 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)OCc2ccccc2)OCc2cn(nn2)CCCC1=O 95857465 STPKXVJXGDPGFM-XQBPLPMBSA-N 473.574 2.071 0 1 JEAF 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CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95892625 BDCSYBKHYWASFD-CVAIRZPRSA-N 478.498 2.482 0 3 JEAF O=S(=O)(NS(=O)(=O)N1CCc2cc(Cl)ccc2C1)N1CCc2cc(Cl)ccc2C1 28243572 MASBIVYTTUYVNS-UHFFFAOYSA-N 476.407 2.489 0 1 JEAF Cc1cccc(Cl)c1SC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 49785086 RGJRSLKIBFEAMV-UTAZOKMUSA-N 477.974 2.400 0 1 JEAF Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1 84708718 XPTHBBKLXZTNTM-UHFFFAOYSA-N 472.513 2.452 0 1 JEAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)CC1 95666515 DLEBKRDGHUPGPZ-SSPYTLHUSA-N 498.624 2.360 0 1 JEAF C[C@@H](N1CCn2nc(-c3cccnc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343614 LIKKYJPYSDRSRR-IVZQSRNASA-N 452.469 2.002 0 1 JEAF O=C(NC[C@@H]1CCCO1)c1ccncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701733 USTHJSQGOBBCEO-INIZCTEOSA-N 460.498 2.444 0 1 JEAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@@]31C 504714248 GEFJLMCTXLRSRL-ICBNKOFZSA-N 470.526 2.216 0 1 JEAF biogenic COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(C)nc3[nH]2)[C@H](C)O)cc1 586935326 DYZQWLQGNACRHU-ZUZCIYMTSA-N 455.334 2.438 0 1 JEAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(CCO)cc2[nH]1 586938429 VWHOHADQKULEOR-KRWDZBQOSA-N 471.988 2.205 0 1 JEAF O=C(O)Cn1cc(I)c(-c2nc3ncc(I)cc3[nH]2)n1 587185900 PUUOPMCNUKCJNV-UHFFFAOYSA-N 495.018 2.115 0 1 JEAF CC(C)CN1C(=O)NC(=O)[C@H]2[C@H]1N[C@@H](C(C)C)C[C@H]2C(=O)NCc1nc2c(s1)CCCC2 618014556 BTVWMLYLDLJREK-FCNFAXOHSA-N 461.632 2.422 0 1 JEAF CCOC(=O)c1ccc([C@@]2(c3cccs3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)o1 963215662 MTLQERJTHLURAE-XAPDGSRCSA-N 466.519 2.291 0 1 JEAF Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)N2CC[C@H](O)C2)n1 1857563484 BDCOTAFZELUODG-KRWDZBQOSA-N 461.526 2.158 0 1 JEAF COc1ccc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)cc1 1857585180 QXAMJLDUVJHKOD-UHFFFAOYSA-N 484.538 2.089 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)[C@H](O)C[C@H](OC(C)=O)[C@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@@H]21 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2.140 0 1 JEAF CC1(C)O[C@@H]2[C@@H](COC(=O)Cc3ccc(Cl)cc3)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 473119780 MLSFVYYKFXUTFN-AEVYOOLXSA-N 459.890 2.265 0 1 JEAF COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)N[C@H](C(=O)O)Cc2cccc(F)c21 962907928 JRERTJHKCJYMKO-YADARESESA-N 451.454 2.295 0 1 JEAF COC(=O)CNC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772588921 PZZUVPFRBVINIF-MGCOHNPYSA-N 479.169 2.365 0 1 JEAF COC(=O)[C@@H]1CC(=O)N(c2c(Br)c(C)c(S(N)(=O)=O)c(C)c2Br)C1 1857591597 IGBRJDNUURBJFA-MRVPVSSYSA-N 484.166 2.002 0 1 JEAF COC(=O)C1=C2C[C@@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857750126 QXNXJLHRKMJFIA-BZNIZROVSA-N 484.962 2.488 0 1 JEAF CCOC(=O)N1CCN(C(=O)C2=CC3=N[C@@H](c4ccc5c(c4)OCO5)C[C@@H](C(F)(F)F)N3N2)CC1 100494086 KWFRUBFMEZIWLF-KDOFPFPSSA-N 495.458 2.194 0 3 JEAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1 769453 ZKTYLNXGFQGSQP-UPVQGACJSA-N 452.555 2.301 0 1 JEAF Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cnn1-c1ccccc1 1826634 VGSSQYZDGJLNCI-YADHBBJMSA-N 462.506 2.057 0 1 JEAF CCn1c(=O)n(C)c2cc3c(N4CCN(C(=S)NCc5ccccc5)CC4)ncnc3cc21 13528800 HFCYEHKOQAJLRK-UHFFFAOYSA-N 461.595 2.500 0 1 JEAF CC[S@](=O)CCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28086092 IUUYIIQXLCDMHF-WJOKGBTCSA-N 482.672 2.078 0 1 JEAF CN(C)c1ccc(CN[C@@H]2CO[C@H]3[C@@H](n4nnnc4-c4cccc(CN5CCCC5)c4)CO[C@@H]32)cc1 36364360 IWXZUQZVCBKUEW-ZJSPYRCASA-N 489.624 2.499 0 1 JEAF biogenic COC(=O)[C@@H](C)NP(=O)(N[C@H](C)C(=O)OC)c1ccc(-c2nc(N)sc2CC(C)C)o1 40919239 AIFDVRALYMOJCG-VXGBXAGGSA-N 472.504 2.304 0 1 JEAF COc1cc2nc(/C=C/c3cccnc3)nc(N3CCC(CNS(N)(=O)=O)CC3)c2cc1OC 71295611 VXGWVCMBJPREML-AATRIKPKSA-N 484.582 2.222 0 1 JEAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3SC)C2)c1 82213849 IBWUVUVIPYAUST-QSFXBCCZSA-N 459.568 2.109 0 1 JEAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C 82237028 LEXGSLOOYDCHSX-PMACEKPBSA-N 464.994 2.232 0 1 JEAF N[C@@H](CC(=O)N1CCN(C(=O)c2cc(O)c3cccc(O)c3n2)CC1)Cc1cc(F)c(F)cc1F 84713943 KTOZHKKTQSOMAC-CQSZACIVSA-N 488.466 2.308 0 1 JEAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccc(Cl)c1 95566646 KSHGYKMGUCEKKM-PBEJRMEISA-N 477.974 2.271 0 1 JEAF COCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95796171 SZFGJXDOQKAQAE-JOCHJYFZSA-N 477.561 2.032 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2 95888742 AMSSWJQUQURQDM-KIFXHHALSA-N 495.576 2.401 0 1 JEAF C/C(=C\CC[C@@H](C)CCO[C@@H]1C[C@H](COC(=O)/C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O 95910769 JYWKFVMKBAWNJP-ZBZWFOQJSA-N 492.565 2.274 0 1 JEAF biogenic,in-vitro CCS(=O)(=O)[C@@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103182444 OQNDNBLBRDHGBY-CQSZACIVSA-N 469.463 2.279 0 1 JEAF CN1CCN(C[C@@H](O)Cn2nc(-c3ccc(Br)cc3)c3ccccc3c2=O)CC1 103189432 ZKYRMTWKHAZNRK-GOSISDBHSA-N 457.372 2.434 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CC=CC5)s4)nc23)N1 144863997 PUIIMDRUMAEEIG-DHDCSXOGSA-N 461.507 2.224 0 1 JEAF COC(=O)c1ccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1OC 586940150 LCNSRVWBYFJORX-SFHVURJKSA-N 486.550 2.309 0 1 JEAF Nc1ncc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c(O)n1 587253189 CYMBYSATJNTXHL-UHFFFAOYSA-N 469.444 2.231 0 1 JEAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccc(F)cc3F)CC2)C1=O 653716341 MNHDFUXFTNHWBU-MBSDFSHPSA-N 462.472 2.054 0 1 JEAF C[C@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356623488 JBQJBUSSZCBEON-JQSHBLKFSA-N 468.675 2.468 0 1 JEAF CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2cc(OC)c(O)cc2CO)OC(C)=O)CC[C@@H]1C 2356770082 WTYSBSHIXCFWAC-BEILGFHUSA-N 479.618 2.305 0 1 JEAF COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)Cc4ccccn4)[C@@H](CO)O3)nn2)cc1 95905837 GHSXZBOEMXWJDG-QNWVGRARSA-N 451.527 2.006 0 3 JEAF O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)CCO2 13436086 VYVQCVGITLHGKO-AVRDEDQJSA-N 492.576 2.488 0 1 JEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O 13783342 VQODGRNSFPNSQE-IPKXMWHQSA-N 472.446 2.013 0 1 JEAF Cn1c(=O)n([C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)c2ccc(O)cc2)c(=O)c2ccccc21 15968934 WQUZFTGPCXYBEJ-YADHBBJMSA-N 473.485 2.132 0 1 JEAF biogenic C=Cc1cn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O 29053350 VUIZXIXNCLQDRC-UHFFFAOYSA-N 480.568 2.176 0 1 JEAF Cc1cc(=O)[nH]c2cc(NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12 31870720 XWRSKBOGVMMFKG-LJQANCHMSA-N 464.526 2.333 0 1 JEAF Cc1ccc(S(=O)(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)cc1 95604716 TXJSLGZQXOHUBH-UHFFFAOYSA-N 480.594 2.427 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)NC(C)C)[C@@H](C)CO2 95687996 VXRVFHCAZZOOIT-XGHQBKJUSA-N 478.590 2.196 0 1 JEAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3ccn(C)n3)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103238626 CNZARTBDDJDKQS-UZLBHIALSA-N 489.536 2.114 0 1 JEAF COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 139894778 NQRAYTDNIQRCFX-DKRRIRPNSA-N 478.538 2.120 0 1 JEAF Cc1nccc2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586936268 OVYQMIMXBFMRHG-QGZVFWFLSA-N 452.540 2.381 0 1 JEAF COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)nn1-c1ccc(F)cc1 653869514 CIOTYVNIEFAUMC-HNNXBMFYSA-N 470.457 2.144 0 1 JEAF CS(=O)(=O)NC[C@H]1CC[C@H](N2CN(CC(F)(F)F)C(=O)c3c[nH]c4nccc-4c32)CC1 1772646874 NEGDQTFDDRMGGW-JOCQHMNTSA-N 459.494 2.405 0 1 JEAF CC(=O)OCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(C)cc21 1911577978 QMCHJIHWQUUJNA-UHFFFAOYSA-N 456.543 2.483 0 1 JEAF COc1cc(C[C@]2([C@H](C[C@H](CCC[C@@H](C)O)OC(C)=O)OC(C)=O)CCN[C@@H](O)C2)ccc1O 2356357257 HILUWYIJYNDKRB-OVTBBVSSSA-N 481.586 2.436 0 1 JEAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]12C 36389039 MJWJMIHFNQEEJH-RIKQYGTOSA-N 462.930 2.191 0 3 JEAF CC(C)CCNC(=O)[C@H](C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27216790 YVWSHNWXOPHPEF-SKPFHBQLSA-N 496.693 2.330 0 1 JEAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@@H](Cc3ccc(F)cc3)NC(=O)[C@H]2C1 35189893 UOTWSSSWMNARGG-NSISKUIASA-N 471.554 2.387 0 1 JEAF biogenic CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O 59242300 USYOVMNNRIHXJQ-BEIBECRVSA-N 490.651 2.282 0 1 JEAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3cccc(-c4ccncc4)c3)O2)CC1 95885475 CJQKUWIWJFMMQY-YYGZZXRFSA-N 494.636 2.022 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 95901293 ZWHBHJFNFQTCTN-YALMDMJRSA-N 474.517 2.430 0 1 JEAF O=C(Nc1ccccc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO 95905063 WUBVHKKTSJJLMH-QXAKKESOSA-N 451.520 2.224 0 1 JEAF CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1Cl 170143295 JFNJAYDQURBFSB-AWEZNQCLSA-N 462.834 2.346 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)cnc54)C[C@@H]3CO2)c1C 473179376 HZNNIDAPNRQITQ-UZKOGDIHSA-N 488.527 2.370 0 1 JEAF COC(=O)c1ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1OC 587181054 MEDWXPLZVNQUIC-UHFFFAOYSA-N 456.196 2.061 0 1 JEAF CCC1([C@]2(C)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)COC1 961955038 WILFMXAVPGUWFM-FXSPECFOSA-N 479.577 2.020 0 1 JEAF O=C(Cn1ccnc1)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 1857563046 NBYLLKOXZHHUDR-LBPRGKRZSA-N 473.892 2.419 0 1 JEAF CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758599 TVQMTWIGCGGTPL-HXUWFJFHSA-N 472.586 2.415 0 1 JEAF CN1C(=O)N(C)C(=O)C2(CC=C3[C@H](CC[C@H]4Cc5c(cnn5-c5ccncc5)C[C@]34C)O2)C1=O 13651630 RYKGTJDLDTVLIU-YFBXQHAESA-N 461.522 2.287 0 1 JEAF COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCC[C@@H]4C)ccc3c2=O)cc1 28642240 HMBTUXKVBIIHRE-KRWDZBQOSA-N 450.539 2.351 0 1 JEAF C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@H]21 28759779 RRYSZHFLILWJHG-GQWXPMGSSA-N 455.507 2.192 0 1 JEAF Cc1nnsc1C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@@H]12 33683723 SFVMKDLHCJLITC-QFBILLFUSA-N 477.502 2.207 0 1 JEAF biogenic CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CNC(=O)OCc2ccccc2)C1 82198050 VHPKEOHQFFZWDB-FKVLARQCSA-N 477.602 2.222 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cnccn2)C1 82198900 ZSMOLEUFEZXLFM-IEBWSBKVSA-N 472.542 2.219 0 1 JEAF O=C(NCc1cocn1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 95595574 MWYSJSXKNVBMCX-UHFFFAOYSA-N 460.416 2.376 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO 95677543 OLUPXTRBOWIZHH-YVWKXTFCSA-N 459.547 2.169 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(-c3cccnc3)cc2C1=O 95712575 YGULAZHXHXLHGG-IMWIBFENSA-N 489.576 2.460 0 1 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95849689 DCTUMTORVFHGKV-PNLZDCPESA-N 474.602 2.234 0 1 JEAF COCC(=O)N1CC2(CCN(C(=O)NC(C)C)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95865100 OGPOFKAZJIQOCT-HXUWFJFHSA-N 472.586 2.161 0 1 JEAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(OC(F)(F)F)cc3C2)C1 169334852 XEMHVBQQUMCBNV-YCSCGVHMSA-N 485.503 2.196 0 1 JEAF Cc1nc(-n2ccc(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)ccc1N1CC[C@@H](O)C1=O 169348908 VPFIZMDDAYIEHD-HXUWFJFHSA-N 496.955 2.130 0 1 JEAF COC(=O)[C@H](N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1)C(C)C 169358505 MWYOTFYZEYNJJL-NNKSDGCJSA-N 493.453 2.290 0 1 JEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@H](O)[C@H](O)COCc1ccccc1 587606313 DMFDMKJXQRTUNC-GCMFIXHUSA-N 452.459 2.022 0 1 JEAF CC(C)(C)OC(=O)N1CC2(C1)[C@@]1(CCS2(=O)=O)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962717625 VDCWHBPEDRQPCH-QRWLVFNGSA-N 474.501 2.336 0 1 JEAF CCOCCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21 4034494 KGGBOKWVMQLZJM-UHFFFAOYSA-N 469.629 2.233 0 3 JEAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(F)cc2)C1 61878093 BZGALGRMXVFEGH-DPCFLFMUSA-N 450.536 2.372 0 3 JEAF Cc1c[nH]c(=O)n(CC2(CN3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)c1=O 13490006 ALXPTLNJYZORDB-UHFFFAOYSA-N 452.477 2.389 0 1 JEAF O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCS(=O)(=O)c1ccccc1 26656682 BKYFVPDFOPOWNB-HNNXBMFYSA-N 465.336 2.294 0 1 JEAF CN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1 35952354 GDNUXPKGFGSPGC-UHFFFAOYSA-N 452.584 2.325 0 1 JEAF Cc1ccc(C(=O)N[C@@H]2CO[C@H]3[C@@H](n4nnnc4-c4cccc(CN5CCCC5)c4)CO[C@@H]32)cc1 36364347 AMSZJRYMJVMYLU-QPXUXIHVSA-N 474.565 2.382 0 1 JEAF biogenic Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12 49072861 JWQSKUQODCDYQU-UHFFFAOYSA-N 451.457 2.047 0 1 JEAF COc1cc([C@@H]2Oc3c(O)ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)c3[C@H]2CO)ccc1O 85949068 QYCJAWYDGRZSTO-RQXAPTRJSA-N 482.441 2.405 0 1 JEAF in-man C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)CC1 95575461 UHPYSFXJDFAIFN-UHFFFAOYSA-N 455.580 2.457 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95794976 NXDZZIAGJJMBGZ-LSQMVHIFSA-N 461.562 2.353 0 1 JEAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1 95889164 SEAAYCOCABOSOA-CBQOVEMMSA-N 467.522 2.464 0 1 JEAF CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21 95892133 OCZWICFWSGSBQG-NQSCKRDGSA-N 479.537 2.168 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3ncccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1 169699338 JKUDIMQVGUHOEB-SNVBAGLBSA-N 466.493 2.475 0 1 JEAF CN1CCC(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)(S(C)(=O)=O)CC1 218232010 SDAFDIFGJFHMCT-MRXNPFEDSA-N 483.594 2.188 0 1 JEAF CCN(CC)c1ccc(-c2nn(C(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 587670631 PQHXXJSERDQLQI-HNNXBMFYSA-N 470.551 2.360 0 1 JEAF CCCC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(OC)cc(OC)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1857747808 PIUPEWFQWVZACZ-GLCQQNNQSA-N 488.533 2.404 0 1 JEAF CC(=O)N1CC[C@H](N=c2nc3c(ncn3C(C)C)c(Nc3ccc(N4CCN(C)CC4)cc3)[nH]2)C1 1857762964 ACTNABQUCQIOKX-FQEVSTJZSA-N 477.617 2.357 0 1 JEAF COc1cc(C[C@]2(O)CO[C@@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)CCCO)ccc1O 2356443973 FVUOSOSHOWVRJC-CQLNOVPUSA-N 462.495 2.092 0 1 JEAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@H]3[C@H](O)[C@H](O)[C@H](O)[C@H]3O)cn(C)c2=O)CC=C1C 2356753117 UTZTYDYZCJIRLN-LJZQDFLKSA-N 491.625 2.427 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1cncnc1 61921745 WNERPPYZZDYLOU-KHYOSLBOSA-N 499.431 2.140 0 3 JEAF C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@@H](CCO)[C@@H](C)CCCCCC)C(=O)N1 9307952 QWBWNXCMGNCVQC-BSXFQPHBSA-N 493.645 2.349 0 1 JEAF O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12470334 APVBTUVPAOHBOA-WDXRGRCHSA-N 497.013 2.047 0 1 JEAF CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCCCCN 28652984 SCCXHQBNUOFBAW-NSNWQYSKSA-O 479.648 2.183 0 1 JEAF CO[C@@H]1C(CO)=C[C@@H](n2c(Cl)cc3c(=O)c4c(O)c(Cl)cc(C)c4oc32)[C@H](O)[C@H]1O 33892584 JPPZZIRKTBZEAJ-JLBIYAHBSA-N 456.278 2.279 0 1 JEAF COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1nc(CNC(=O)[C@H](C)N)cs1 40409200 GWHJKJRCTHJUPO-NSHDSACASA-N 482.488 2.250 0 1 JEAF CCCCCNc1nc2c(SCc3ccccc3)ncnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49792405 WJQWAYAXBWACGA-FLTJSSMESA-N 459.572 2.332 0 1 JEAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC 82144248 COXMXQOLLZSZLA-UHFFFAOYSA-N 483.569 2.464 0 1 JEAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCO 82214178 PLFSVNASPWTCFV-ZQHIUPPVSA-N 468.550 2.402 0 1 JEAF CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)C1 82231763 SVTDKCIBDGBFTO-IBGZPJMESA-N 478.553 2.282 0 1 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236834 AAXQVKDFVQQOBY-CLCXKQKWSA-N 483.034 2.081 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 95900598 OSBPWUGUGZAKLO-HMMJVGNDSA-N 471.598 2.412 0 1 JEAF CCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 143968641 ACSLAWVLUAGDDD-GOSISDBHSA-N 481.621 2.234 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNCCO)cc3)nc2n1 168986036 ZLPWVZYCSHRQHR-OALUTQOASA-N 478.597 2.224 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(c6cccc(O)c6)C(=O)[C@@H]5[C@@H]34)[C@H]2C(=O)N1c1cccc(O)c1 169300906 QFYHQOVFUCVDIL-UAHLOUGESA-N 456.454 2.071 0 1 JEAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCC(C)(C)S(=O)(=O)c3ccccc32)CC1 261081146 BSFKMNYIGCPONO-WGSAOQKQSA-N 499.699 2.452 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c(O)c3[nH]2)[C@@H](C)O)cc1 586937054 KLYWFCKWGXPRAV-OTYXRUKQSA-N 456.318 2.440 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(C)c(Br)cnc3[nH]2)[C@H](C)O)cc1 586937366 LYVXZNIZXZCBNI-ZUZCIYMTSA-N 455.334 2.438 0 1 JEAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc(Cl)cc(C)c2[nH]1 587225575 PWKBNQJAWVNXAN-DEYYWGMASA-N 493.008 2.018 0 1 JEAF CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@H](C(=O)OCC)S1(=O)=O 653795600 CBKJBZXUNZOQSU-COPRSSIGSA-N 491.562 2.368 0 1 JEAF COC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)C(=O)N12 1857573327 WAAGWBRMTMSLLL-SPYBWZPUSA-N 461.540 2.099 0 1 JEAF C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCCO)cc1 1857578038 ZAZJLVKCLUOZHJ-OAHLLOKOSA-N 489.525 2.026 0 1 JEAF O=C1C=C[C@]23CC[C@@H](O)C[C@H]2Oc2ccc(cc23)C=CC(=O)N2CCCN(CCCCN1)C2 2356674087 UFOFLILZAYNLQQ-WIOYSNFSSA-N 451.567 2.201 0 1 JEAF CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NC[C@@H]3CCCO3)c2=O)cc1 2956843 DJUBYBICWXSWHC-SFHVURJKSA-N 498.605 2.082 0 3 JEAF CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2cccn2C)C1=O 61921194 URGUUDMWYNIEDH-FZONSQQESA-N 474.483 2.481 0 3 JEAF CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1Cl 95567513 BQTASLHKJPGCBM-MYSJAJEPSA-N 492.963 2.390 0 3 JEAF COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@@H]2CO)ccc1O 14709104 BMLIIPOXVWESJG-IVCPVPNBSA-N 482.441 2.405 0 1 JEAF endogenous,in-man O=C(O)C[C@@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cc(F)cc(F)c1 26154425 ZOCWVUBLRQIQFD-MRXNPFEDSA-N 464.494 2.370 0 1 JEAF OCc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71295581 BHNZGNMCVJGEPF-GRARQNNCSA-N 483.995 2.123 0 1 JEAF COCC(=O)N[C@H]1CCN(c2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)C1 82119179 QWVIISQNFVDMFT-INIZCTEOSA-N 461.563 2.215 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(C(N)=O)c3)nc2n1 168948301 SJGTXQFEIFRMAW-GJZGRUSLSA-N 466.517 2.380 0 1 JEAF CC(C)C[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O)C(=O)O 217090265 KWPXRFXRFPSEAO-BWRUTCSNSA-N 498.620 2.386 0 1 JEAF CS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)CC1 230564090 WYMXMVOAIHZIFF-UHFFFAOYSA-N 487.355 2.057 0 1 JEAF CCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 253636856 CIYQAMNYFBSTRE-BUACRGRISA-N 468.631 2.300 0 1 JEAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2nc(Cl)c[nH]c-2n1 586935368 IELWJARXBZXKQF-LLVKDONJSA-N 464.356 2.066 0 1 JEAF CCOC(=O)NCCCOc1cc2c(-n3[nH]c(-c4ccccn4)nc3=N)ncnc2cc1OC 653693467 WQDNTDGJAFCZMM-UHFFFAOYSA-N 464.486 2.209 0 1 JEAF CC(=O)N1CCC(Cn2cnc3scc(-c4ccc(C(=O)N5CCOCC5)o4)c3c2=O)CC1 1772633999 HJPIJJMIQMZWPY-UHFFFAOYSA-N 470.551 2.449 0 1 JEAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2ccc3c(c2)OCO3)C[C@H]1O 2356452749 CEWWKQVFVIVYFK-CWBXHPNXSA-N 463.534 2.475 0 1 JEAF COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)cc1OC 61898552 RERVSMQXSCWUCQ-OAQYLSRUSA-N 482.942 2.232 0 3 JEAF CCOC(=O)CCNC(=O)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1 205209448 BVPYWJUXWRUZAD-UHFFFAOYSA-N 454.405 2.240 0 3 JEAF COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCNCC4)nc32)c1 4238588 DDYXTFBCRDALEK-UHFFFAOYSA-N 456.550 2.438 0 1 JEAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Cl)cc1 27332350 QMHCERIZINJQIK-BZBOOMRRSA-N 499.844 2.307 0 1 JEAF Cc1cc(N2C(N)=NC(N)=NC2(C)C)ccc1CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1C 29462772 CPAOQKHJZRVIPR-UHFFFAOYSA-N 488.644 2.460 0 1 JEAF Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1CO 82148850 PDERQTYFIHOIDC-UHFFFAOYSA-N 479.559 2.208 0 1 JEAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 82171873 RUAVVNABYAYYDM-FQEVSTJZSA-N 478.659 2.194 0 1 JEAF CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCOCC2)c1 95555364 RVKOHPYEJLMSQG-RUZDIDTESA-N 483.569 2.007 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CC1 95726165 UUVXFWGYFWUHDE-YVHKJVDXSA-N 473.595 2.386 0 1 JEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCCN1CCCC1 95906611 HCUSEGCDRSIHAZ-OTWHNJEPSA-N 470.492 2.114 0 1 JEAF Nc1ccc(C(=O)N[C@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)cc1 169693010 XKFHKKVZHJUOQC-WRTQJIGLSA-N 461.562 2.337 0 1 JEAF COc1c2cc(c(O)c1OC)CCCC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCc1ccc(O)c-2c1 238756108 YWDJXOYFWMXMLZ-SCFZOQIBSA-N 490.549 2.265 0 1 JEAF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@H]2[C@H](O)C[C@@H]3[C@@H]4[C@@H]5O[C@@H]5[C@]5(O)C[C@@H](O)C[C@H](O)[C@@]5(C)[C@@H]4CC[C@]32C)C1 618006125 HVTDINUPVUPSHL-PJKOKDBSSA-N 490.637 2.338 0 1 JEAF CCOc1ccc([C@@]2(CN)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1 963685971 JLWPRIOSVNNURV-VBOOUTDYSA-N 489.572 2.401 0 1 JEAF O=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)N1CCCC1 13491614 NTEGSSAULYKOQI-VXKWHMMOSA-N 466.582 2.141 0 1 JEAF COc1ccc(CN(C(=O)Nc2ccc(C(C)=O)cc2)[C@H]2CCN(C(=O)C(=O)O)[C@@H]2C(=O)O)cc1 25229001 XFEGFJIXYQTMHQ-PMACEKPBSA-N 483.477 2.071 0 1 JEAF biogenic NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NC12C[C@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 29338258 JFGDLHCIZTUNQF-PTIHZWIWSA-N 486.613 2.292 0 1 JEAF Cn1cc(-c2cnc3c(Nc4cc(C5CCN(S(C)(=O)=O)CC5)ns4)nccn23)cn1 72112076 IJXKSFMGCXZEEN-UHFFFAOYSA-N 458.573 2.469 0 1 JEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCC3(OCCO3)c3ccccc32)cc1 73160111 VWTHHXDMAPGFGO-FGZHOGPDSA-N 497.573 2.196 0 1 JEAF O=C(NCC(F)(F)F)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1ccncc1 95881716 VFFISKNUVGRLDD-KRXUUXHPSA-N 499.493 2.148 0 1 JEAF O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO 95904645 OIICTUIHCYAAOE-NZSAHSFTSA-N 469.510 2.363 0 1 JEAF NCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 95920903 UEGSVADLZPXOAG-SXLOBPIMSA-N 482.533 2.496 0 1 JEAF in-vitro CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@@H]1C(=O)NCCc1ccccc1)C(C)C 144945674 SQPRJACUIDCUAT-OFAXGOBFSA-N 450.583 2.178 0 1 JEAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2nnn(CC)n2)n2c1COCC2)c1ccccc1 146113735 GHUUZVRVKNSLLP-MAUKXSAKSA-N 451.531 2.397 0 1 JEAF COc1ccc2ncc(F)c(CCN3C[C@H](CNCc4ccc5c(c4)OCCO5)[C@@H](O)C3)c2n1 169293629 KTETZVGDWLNMRZ-UWJYYQICSA-N 468.529 2.174 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 169699415 RMQSMXKVACJNSA-UHFFFAOYSA-N 488.568 2.140 0 1 JEAF O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc3c(c2)O[C@H](c2ccc(O)cc2)[C@@H](CO)O3)[C@H]1O 195491414 DJBNLDLZMTZYCE-GOUWZUTHSA-N 452.415 2.354 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OC[C@@H]3C)cc1 206067509 DUAUPKBXWYOJKE-BXLMFFDMSA-N 464.942 2.340 0 1 JEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2N)C1 586956062 ZONNNSVXRVJSCO-UHFFFAOYSA-N 474.486 2.423 0 1 JEAF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)c3ccsc3CCN2C(N)=O)cc1 962703784 FNAWOOAOEZFSRS-FQEVSTJZSA-N 451.570 2.434 0 1 JEAF Cc1c(O)ccc2c1[C@@](C)(c1ccc(-n3cc(C(=O)[C@@H](C)n4cncn4)nn3)cc1)N[C@H](C(=O)O)C2 963527827 QYFRMNMGRJYDKN-HBVFZEQNSA-N 487.520 2.179 0 1 JEAF COc1ccc(Cn2cc(CNC(=O)OCc3cn(Cc4cccc(OC)c4)nn3)nn2)cc1 1857641664 AJTFUCSEOLSTTJ-UHFFFAOYSA-N 463.498 2.410 0 1 JEAF O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1 60032808 CVPKQOWTVPXJQN-UHFFFAOYSA-N 462.641 2.087 0 3 JEAF COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CSC)C(C)C 4201103 KXAGRYRBTVJZSD-UHOSZYNNSA-N 496.655 2.176 0 1 JEAF biogenic CO[C@@H]1C=C[C@@]2(C(=O)N(CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1 14694832 XEPJPIFQSAHGNY-PSUQPPDWSA-N 464.518 2.375 0 1 JEAF biogenic O=S(=O)(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(COc2ccccc2)nn1)c1cccc2cccnc12 25420222 CKTUCMPLWXXWJU-SHBJFUFKSA-N 493.545 2.091 0 1 JEAF biogenic CC1=C(C)C[C@@H]2C(=O)N(CCCCN3CCN(c4cncc(Cl)n4)CC3)S(=O)(=O)[C@H]2C1 25986437 VJJMKYWPQSARBW-ROUUACIJSA-N 468.023 2.319 0 1 JEAF C[C@@H]1N[C@H](CCCCCC[C@H](CO)CC[C@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@H]1O 85488112 DMPNPVRKYFACHV-NDRZJSJOSA-N 485.710 2.155 0 1 JEAF biogenic,in-vitro COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cocn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95691020 XLCLXRHITHQMGS-YVHKJVDXSA-N 474.558 2.266 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)C1CC1 95701554 DTVRMPGKNNTSJR-YVHKJVDXSA-N 473.595 2.386 0 1 JEAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 95711928 NPGYODGARWGZOG-YYDVJCTNSA-N 468.598 2.297 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(Cc2ccccc2)C1 95796514 BMVKYPLNEFCAAU-DEOSSOPVSA-N 490.604 2.138 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2 95888743 AMSSWJQUQURQDM-ODGPQVTHSA-N 495.576 2.401 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@@H]3N(CCC3CC3)C1=O)N2 100425346 LIOXEFJTACZKLB-HOCLYGCPSA-N 494.595 2.194 0 1 JEAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1)Nc1cncnc1 101366795 XJKQXGOQMQUXFR-PMACEKPBSA-N 489.540 2.177 0 1 JEAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 299881566 OESNBAPJLVPMTF-SAWYMBPVSA-N 472.538 2.009 0 1 JEAF COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O 299881998 PADIVXKMMKSQPO-UEVCKROQSA-N 454.567 2.354 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 299883735 RWPCALOBXOVMQX-DFQSSKMNSA-N 450.576 2.310 0 1 JEAF O=S(=O)(NCCc1nc2ncc[nH]c-2n1)c1cc(Br)ccc1Br 586942780 JXFNCNIORMOKSY-UHFFFAOYSA-N 461.139 2.351 0 1 JEAF COCCc1cc(CC[C@@]2(C)Oc3cc4oc(CO)cc(=O)c4c(O)c3C[C@@H]2O)ccc1N 2356305531 MBMBOIYKOVJDJR-WIOPSUGQSA-N 455.507 2.449 0 1 JEAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H]3CCCC[C@@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356729366 BPHVZOAKXKTXIW-SSHIHCFXSA-N 472.630 2.313 0 1 JEAF CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)OC 2356769021 USCBZDVDPQNLLA-AEMJNJESSA-N 477.602 2.016 0 1 JEAF CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1 61947192 AKSIBRHUCBVPFX-RSOWOKRSSA-N 495.551 2.383 0 3 JEAF Cc1ccc(C(=O)NCC(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O 72170962 ZYDCHNYCWNUKHG-UHFFFAOYSA-N 462.840 2.267 0 1 JEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C(=O)OC(C)(C)C)CC2)nc1 73273919 RQEZFBXIHXGHMN-UHFFFAOYSA-N 493.634 2.197 0 1 JEAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144759 GQSNHDLLNCHPIF-UHFFFAOYSA-N 457.531 2.026 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@@H](CO)[C@H]1O2 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0 1 JEAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]1[C@@H]([C@H](OC(C)=O)[C@H]23)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 1772629601 FWZLYKYJQSQEPN-PKJJDKOGSA-N 463.615 2.100 0 1 JEAF CC[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@]12CCN(C)[C@@H]1Nc1cc(Br)ccc12 2356803149 WUDBSBQMIRKVMR-XOJPMGEXSA-N 485.386 2.308 0 1 JEAF COCCCNC(=O)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCN(C(C)=O)CC1)O2 2491780 NEGNMRUDOILHNM-IRLDBZIGSA-N 459.587 2.426 0 1 JEAF CC(=O)OC[C@H]1O[C@H](Sc2cccc3cccnc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13142342 KQXHMDSINZTSAB-STWBTBNKSA-N 491.518 2.410 0 1 JEAF CCOC(CNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)OCC 13759527 FYNLJGLHDFSIRG-PMACEKPBSA-N 493.601 2.307 0 1 JEAF CN(C(=O)Cc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)[C@H](CN1CCCC1)c1ccccc1 26574250 JCOFQCIGXFHKCL-JOCHJYFZSA-N 493.651 2.250 0 1 JEAF CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC 27709675 GBLLLPBOUIEBSM-IBGZPJMESA-N 494.552 2.329 0 1 JEAF N=C(N)c1cccc(-c2[nH]c(=O)[nH]c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 27711931 GWLXTGCAMIJTEG-UHFFFAOYSA-N 476.518 2.221 0 1 JEAF C/C=C/[C@H](C(=O)NCCCC)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1CCC(=O)O 45316577 VXSTYUUWEWPRLQ-BJAZZSIWSA-N 458.515 2.134 0 1 JEAF COc1ccc(Cl)c(N2C[C@@H]3CN(c4ncc(-c5nnn(CC(=O)O)n5)s4)C[C@H]3C2)c1 73223214 LUBIGWIZKPNYAR-VXGBXAGGSA-N 461.935 2.116 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95663481 WLHRACZTOSCLKQ-ZENOOKHLSA-N 457.369 2.114 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)Nc2ccccc2)C1 95868484 XUYMDWFEQJITEC-LJQANCHMSA-N 470.551 2.271 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCCCC1 95887852 WUWHFUUUQPRUMO-ZSXPUABSSA-N 487.018 2.041 0 1 JEAF CS(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCCC[C@@H]2NC[C@H](O)COc2ccccc2)cc1 96901610 JSKILVOQWJCNKB-BVSLBCMMSA-N 461.584 2.129 0 1 JEAF C[C@H](N[P@](=O)(Oc1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)C(=O)OC1CCCCC1 96928045 AAXLFIISABVNBR-KWWGEUHUSA-N 461.423 2.460 0 1 JEAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC2COC2)c1N1CCNCC1 169699314 LJNFLJIFBLHPLE-UHFFFAOYSA-N 475.525 2.175 0 1 JEAF O=C(NC[C@H](O)CO)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12 169704162 IVHDXWQQZJTUMV-SUMWQHHRSA-N 467.423 2.312 0 1 JEAF C[C@@]1(c2cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587532443 MYLGTXRZARIHNZ-DVECYGJZSA-N 486.546 2.053 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)[C@H](O)C[C@H](OC(C)=O)[C@]2(C)C[C@@H]2OC(=O)[C@@H](C)[C@H]21 2356541532 KGDNWGCBEDWWNJ-FYKQDBGLSA-N 464.511 2.008 0 1 JEAF CC(=O)O[C@H]1CCC(C)=C[C@@H]2OC(=O)[C@@H](C)[C@]2(O)[C@@H](O)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C 2356726925 AZSZOYDZIJLBMC-QPSJAKMXSA-N 450.528 2.216 0 1 JEAF CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](O)C[C@@H]([C@@H](C)CCCC[C@H](C)O)OC(=O)[C@H]2CCCN2C1=O 2356772814 JKARYSQDCYPQGG-MTUNSFAGSA-N 454.608 2.008 0 1 JEAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC(C)(C)O2 765354 HLZZRSRDUOXXKJ-ICSRJNTNSA-N 474.602 2.443 0 1 JEAF COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2C(C)C)cc1 777430 NTWZTHFZFSCCQC-RPWUZVMVSA-N 494.592 2.304 0 1 JEAF NC(=O)Cn1c(=O)n(CCCCC(=O)N2CC=C(c3ccccc3)CC2)c(=O)c2ccccc21 4176404 NNTFZGSSZUROSG-UHFFFAOYSA-N 460.534 2.135 0 1 JEAF O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccccc2)CC1 8595675 RLHWYYSEEOTMMQ-QGZVFWFLSA-N 471.608 2.441 0 1 JEAF Cc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1 13822825 XKGQUMISOGIWII-SFHVURJKSA-N 456.430 2.031 0 1 JEAF CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C(N)=O)ccc3N2)c1=O 29128730 WHJKGLMZTNOIMD-UHFFFAOYSA-N 487.563 2.383 0 1 JEAF O=S(=O)(N[C@H]1CCC[C@@H](NS(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2 36380423 NHTQBDSTSJORPU-UONOGXRCSA-N 488.534 2.304 0 1 JEAF CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1 45334364 KDUYPOWGFVRREI-BDHVOXNPSA-N 471.333 2.140 0 1 JEAF COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(C)nc2ccccc21 45365671 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CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC(C)(C)[C@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O 169312358 RBLGKKZTMVKMNE-YRLHULLVSA-N 498.653 2.445 0 1 JEAF N#Cc1cccc(C2CCN(c3nc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)CC2)c1 205039386 HRGDMPBIKLPVMW-ODLFYWEKSA-N 469.509 2.135 0 1 JEAF COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl 215368399 PGRZCBCNEJJLHW-YOEHRIQHSA-N 494.932 2.239 0 1 JEAF CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O 254071252 RYALUUUTOTWBTP-ACRUOGEOSA-N 488.581 2.200 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC 299879782 LFQZDQKWTIVJHJ-RGGUHEFASA-N 498.576 2.409 0 1 JEAF CC(=O)CC(=O)NCCNC(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332954 FCULXZBIJZIXSZ-ISKFKSNPSA-N 456.470 2.251 0 1 JEAF O=C(NC[C@@H](O)CO)c1cccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1 621476368 HTJOUXBGBAOFBJ-CQSZACIVSA-N 469.291 2.486 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)C[C@@H]1CCCO1 961955855 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COc1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)cc1OC 101543684 GSCCZRKVERMPLE-WLDSWDPZSA-N 478.611 2.303 0 1 JEAF C[C@@H]1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=O)n1C 147038654 OUCCLWCTRLVVIS-GFCCVEGCSA-N 465.323 2.039 0 1 JEAF O=C(NC[C@H]1N=Cc2cncnc21)[C@H](Cc1ccccc1)N1C(=O)C[C@@H]1C(=O)OCc1ccccc1 169351271 YCFMYYBCPNKFSO-XPWALMASSA-N 483.528 2.022 0 1 JEAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Cl)cc1 194887757 QMHCERIZINJQIK-IZMZENNZSA-N 499.844 2.307 0 1 JEAF Cc1ncc(NC(=O)c2ccnc(S(C)(=O)=O)c2)cc1-c1ccnc(N2CCOCC2)c1 220700524 UDAKXGQSHNCYDD-UHFFFAOYSA-N 453.524 2.339 0 1 JEAF COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(C)C 299859086 HLASQIMOEYSZCJ-IRXDYDNUSA-N 469.464 2.486 0 1 JEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 586939597 BCNPOAKRBZYKTE-AWEZNQCLSA-N 468.461 2.274 0 1 JEAF Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(CCO)c5)ccc4=O)c3)nc2)cn1 653695770 BFARCCDJRNFGJN-UHFFFAOYSA-N 469.509 2.082 0 1 JEAF CS[C@]12CC3=COC=C[C@H](O)[C@@H]3N1C[C@]1(SC)CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C2 2356338694 CDGFAAZFRCAPHG-KINXCBNHSA-N 464.609 2.415 0 1 JEAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(N(C)C)cc3)S[C@@H]12 2356861656 ULKRNAQEWFXSTQ-NQOGSSOHSA-N 470.595 2.071 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 755891 LSYKQTPCPXBEHJ-NFBKMPQASA-N 478.593 2.146 0 1 JEAF O=C(Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)OC[C@@H](O)CO 13986596 IRVKRNZTIYCKPW-HFJWLAOPSA-N 488.500 2.314 0 1 JEAF CCCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 58568925 SZVVWSBUUWUBIC-JPKMFVSCSA-N 496.604 2.341 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 95712579 YGULAZHXHXLHGG-XLNZFTOWSA-N 489.576 2.460 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95727041 XWQQSFZJIADICS-SUNYJGFJSA-N 489.432 2.476 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H](CO)[C@@H]1O2 95900653 AANFNNZNKVIOFO-FZIATNMDSA-N 471.529 2.027 0 1 JEAF CO[C@H]1C[C@]2(O)[C@H]3C[C@H]4[C@@]5([C@@H](O)CC[C@@]4(C)CN[C@H]35)[C@@H]3C[C@H]1[C@H](OC(=O)c1ccccc1)[C@@H]32 95911909 VDGLAVBQRAHBNK-IEBOUHGOSA-N 453.579 2.383 0 1 JEAF biogenic,in-vitro COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)Nc1ccc(OC)nc1 96902333 GWGHONLCHRTMPN-DYXWJJEUSA-N 458.540 2.118 0 1 JEAF CCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 169318349 ARNBBFYDHDUDRV-IMTXFJOQSA-N 493.453 2.434 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4ccc(F)cc4-c4ccno4)nc23)N1 205040662 BAYMGFMNHJBERH-AUWJEWJLSA-N 462.401 2.465 0 1 JEAF CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(CF)CF)CC3)CC2)cn1 473104938 QHYYAJLNYXXUNY-SHTZXODSSA-N 477.530 2.495 0 1 JEAF CC(C)(C)OC(=O)CN1CC[C@]2(C[C@H]1C(=O)O)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962662706 IYGFLRIWVXOCGH-RRWZXMNXSA-N 483.565 2.419 0 1 JEAF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)c3ccsc3CCN2C(N)=O)cc1 962703787 FNAWOOAOEZFSRS-HXUWFJFHSA-N 451.570 2.434 0 1 JEAF S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(C2=CC=C[CH]N2)CC1)Nc1ccccc1 2356867183 YLFISDCXFZSADK-FUPPJEDESA-N 451.664 2.464 0 1 JEAF C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N3CCN(C)CC3)cn2)C[C@@H](C)N1 5742217 YBKKWAYASIEQIJ-IAGOWNOFSA-N 494.571 2.161 0 1 JEAF O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]cn1)c1ccccc1 28021419 ZWPCBCQTKDBMEX-SMIHKQSGSA-N 471.561 2.195 0 1 JEAF COC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O 40425162 DZUVNHCPBQMKOA-VWNXMTODSA-N 476.577 2.451 0 1 JEAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 82197615 JVCJFGQVMBXEMO-BHIFYINESA-N 453.539 2.249 0 1 JEAF COc1cc(/C=C/C(=O)O[C@@H](C)CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1O 84732830 RVFIUXPCQDKPLI-GDXASINISA-N 490.490 2.269 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95680184 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CCOc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CC1 1857537232 MKSZBVGKVNJQKZ-CPJSRVTESA-N 452.555 2.035 0 1 JEAF Cc1c(OCCN(C)C)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc2c(c1)CS(=O)(=O)N2)CC3 1857560367 YOADPXUIOMEQIO-UHFFFAOYSA-N 497.573 2.496 0 1 JEAF CC(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 13588905 WKOLOBYDQWDTKL-UHFFFAOYSA-N 452.540 2.440 0 1 JEAF Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1 13724775 PPMNGUYXXMNROD-SFHVURJKSA-N 470.457 2.055 0 1 JEAF CCO[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)NCCc1ccccc1 27109580 FDMOYURKVGUXMH-LSQLZVHASA-N 463.427 2.497 0 1 JEAF COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 27704116 AKTRDPIYXOYOIV-OYWYANMWSA-N 490.472 2.176 0 1 JEAF Cc1c(N2C(=O)C(Cl)=C(N3CCN(c4ccccn4)CC3)C2=O)c(=O)n(-c2ccccc2)n1C 64453420 HYRKSOMAIUXDAQ-UHFFFAOYSA-N 478.940 2.025 0 1 JEAF Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)nc1 95560575 FIBRBKFUNRMRFO-UPVQGACJSA-N 475.593 2.358 0 1 JEAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C 95689868 FXOJDLIATDATEB-GSHUGGBRSA-N 483.569 2.472 0 1 JEAF CC[C@H](C)[C@H]1NC(=O)[C@H]2CSC(=N2)[C@@H](C)NC(=O)c2coc(n2)[C@H](C)NC(=O)c2csc1n2 138874489 VSGYUYYHFCZFRA-ABNINFQISA-N 490.611 2.471 0 1 JEAF CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1c-3nc2ccccc2c1-c1cn(C)cn1 299869354 UMICAEZJJSAVHP-BVAGGSTKSA-N 472.501 2.495 0 1 JEAF CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714353 OIGFLCVOPOMNQU-YVEFUNNKSA-N 461.393 2.275 0 1 JEAF C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)C=C[C@H](C)C2=O)[C@@H](C)O 1857627354 KPOHXWINICIAQL-GDBCRTFQSA-N 480.598 2.439 0 1 JEAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC(=O)N1CCNCC1 1857647322 TVXJFXJTVMKCIR-UHFFFAOYSA-N 474.631 2.168 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)OCc2cnnn2CCCC1=O 61946279 HYXYHDZNHQRBPW-LLGFUMIMSA-N 476.553 2.106 0 3 JEAF CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2 768125 WTHNOBLHHFUZAJ-VWNXMTODSA-N 499.608 2.391 0 1 JEAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)c(OC)c1OC 4049085 OVQHKEPWIMZBMW-UNMCSNQZSA-N 469.538 2.253 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC 4382001 LFQZDQKWTIVJHJ-GRJBSCDOSA-N 498.576 2.409 0 1 JEAF COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H](N)Cc3ccccc3)CC2)C(C)C)cc1 15958299 PBVWYDDSHIDNBJ-RPBOFIJWSA-N 494.636 2.261 0 1 JEAF biogenic C[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)O 28377433 HEXLPALBHRZUKM-WVBUVRCRSA-N 471.529 2.245 0 1 JEAF COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCCC3)ccc2c1=O 28642694 YTEXOBGDZPGZQP-UHFFFAOYSA-N 450.539 2.353 0 1 JEAF COc1cccc(C(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 28653141 OLXJVTWGCJRRCD-FQEVSTJZSA-N 480.500 2.414 0 1 JEAF CCOC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C 34319219 SMVMSLPPAGGLDL-IYRWYFENSA-N 485.666 2.159 0 1 JEAF Cc1cnc(NN2CCN(C)CC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 87613038 JELAFWQWVLJSCA-HXUWFJFHSA-N 469.977 2.471 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)CN(C)C 95701329 GAGJBUIIYPNKBW-JBYIUTFZSA-N 479.643 2.043 0 1 JEAF CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1 95892526 GKCWUDVPIWCVFA-KJXAQDMKSA-N 486.613 2.264 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F 95901964 QSBPACLFOOFXHF-LBLLVPRASA-N 472.460 2.115 0 1 JEAF C[C@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 96172679 ALTDJGVZPTWDAC-OAHLLOKOSA-N 454.520 2.047 0 1 JEAF COc1cc([C@H]2Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O 100822247 FDQAOULAVFHKBX-OXCBMLQPSA-N 482.441 2.363 0 1 JEAF endogenous,in-man [C-]#[N+]c1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnn(C)c5)C4)c3C2)cnc1OC 113753593 AVWBUURXGFPPJY-KRWDZBQOSA-N 460.498 2.021 0 1 JEAF Cc1nc(N)c2nc(Sc3ccc(Cl)cc3)n([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)c2n1 169339022 AYNJBXJDKBNUDZ-XNIJJKJLSA-N 485.846 2.296 0 1 JEAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5ccccn5)CC4)C(=O)[C@H]31)[C@H](C)C2 253668032 UQSHHWKIQCOPBU-CSLDSYHLSA-N 482.581 2.044 0 1 JEAF Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(CCC(=O)O)ccc4O3)O2)c(O)nc1=O 261177350 VEDIEJLAXGGJHK-NVXMTNJFSA-N 464.367 2.462 0 1 JEAF COc1cc(O)c2c(c1)C=CCC(=O)NCCCN(C)CCCNC(=O)CCC[C@H](C)OC2=O 299806994 OMCBVQKGIQDMEE-SFHVURJKSA-N 475.586 2.478 0 1 JEAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 299882919 QNMOGOQTMBTAHF-RBQRDFNRSA-N 466.450 2.152 0 1 JEAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CC(=O)N(C)C)c3)ncc2Cl)c1 473096982 CPOCSQBNBLULFI-UHFFFAOYSA-N 454.922 2.317 0 1 JEAF O=C(NCC(=O)N1C[C@H](O)C[C@H]1CO)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772634167 RJIGHYWJVBYUEN-JKSUJKDBSA-N 490.438 2.125 0 1 JEAF CC(=O)O[C@@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](O)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O 2356385361 YICNSWCLBJVXCM-SRXWPDDOSA-N 490.549 2.165 0 1 JEAF CC1(C)C=Cc2c3c(cc(Cl)c2O1)[C@]1(C(=O)N3)[C@@H](O)[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@H]3C1(C)C 2356415721 TVZRVAVYSDCSKC-RLZQXLAMSA-N 497.979 2.365 0 1 JEAF O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO 61948544 WFWFNPMEAYYDAZ-OZLNVDICSA-N 460.546 2.374 0 3 JEAF CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(=O)c1ccccc1)C(C)C 13488649 YULIVJQGXZSERE-JAXLGGSGSA-N 460.571 2.389 0 1 JEAF Cc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1 13527077 VJQFUBOLPKNJHK-UHFFFAOYSA-N 452.946 2.460 0 1 JEAF COc1ccccc1N1CCN(CCNc2ccc3c4c(=O)n(C)nc(Cl)c4cn3n2)CC1 13782726 STIKULJYVCUQJQ-UHFFFAOYSA-N 467.961 2.477 0 1 JEAF CCOP(=O)(OCC)OC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1 26294672 ZSBINOMJHJXSBK-PBHICJAKSA-N 468.399 2.049 0 1 JEAF COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccn2)[C@@H]1c1ccccn1 28970819 LSXZEGDSRUFERY-MYGLTJDJSA-N 460.490 2.317 0 1 JEAF CCCCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O 39346355 PBHINQPVGHLVOM-UHFFFAOYSA-N 480.586 2.140 0 1 JEAF NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccccc2s1 40405795 YVVUNRMBZMUVGH-KRWDZBQOSA-N 491.595 2.493 0 1 JEAF CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CO)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O 84652493 JDEPAAKJGLOIOR-UGKGYDQZSA-N 496.564 2.277 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO 95675127 IYNBDOOKZCJAQL-JLMWRMLUSA-N 452.515 2.469 0 1 JEAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95691513 LUHNOTAECPFVLC-DRSNIGMVSA-N 483.569 2.472 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccc1 95731905 QDRMLRNWHHCLDG-GLDPYIMESA-N 489.576 2.460 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)C 95850728 YTSQOGNEOBEISD-PONJGIIJSA-N 479.574 2.408 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2cocn2)C[C@H]1C 95864992 CVOFARJYYUDQGS-VWKPWSFCSA-N 480.587 2.052 0 1 JEAF CCCNC(=O)N1CC2(CN(C(=O)Cc3cccnc3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95867603 DPDWIGHHXKQASU-OAQYLSRUSA-N 477.565 2.363 0 1 JEAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@H](C)[C@H](C[C@H](OC(C)=O)[C@@]12COC(C)=O)[C@]43O 257509772 PCARXYHNISKVGD-JVTZDKTKSA-N 487.593 2.437 0 1 JEAF COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(O)nc2=O)O1)Oc1ccc(C)cc1 299805670 KWMSDHOPCRPFOC-UOVUVASASA-N 493.453 2.244 0 1 JEAF O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC[C@H](CNCc2cc3c(nn2)OCCO3)C1 653709166 UOONHWZFIJMGSN-SJLPKXTDSA-N 465.529 2.301 0 1 JEAF COC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963493466 WMGAWZOBLMLDAA-NYHFZMIOSA-N 457.870 2.114 0 1 JEAF CCCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(Br)cc(OC)n1 1857587416 ZKABBKDZOORHGE-UHFFFAOYSA-N 489.304 2.260 0 1 JEAF COc1cccc([C@H]2NCCO[C@H]2Oc2cc(F)c(S(=O)(=O)N=c3nc[nH]s3)cc2F)c1 1857639570 CYLMLRCAQHLIPV-MSOLQXFVSA-N 484.506 2.114 0 1 JEAF O=C(COc1ccccc1)N1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)C[C@H]1COCCN12 2356289032 ONWFHJPPMQTXRO-FQEVSTJZSA-N 455.942 2.157 0 1 JEAF COc1cc(O)cc([C@@H]2Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)c1 2356415589 OZUNHAWIRUDPHS-VDVKDMFPSA-N 482.441 2.363 0 1 JEAF O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccccc1Cl)OCCO3 8763138 MTVTUZNOXXHGKP-UHFFFAOYSA-N 450.900 2.136 0 3 JEAF C[C@@H]1O[C@H](OCCCNC(=O)O[C@@H](c2ccccc2)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@@H](O)C[C@H]1O 254103667 WJZOXYPIQKDZDV-SUEWINQISA-N 465.543 2.401 0 3 JEAF CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12 1545786 RLYDBONATWKYQX-SFHVURJKSA-N 491.548 2.493 0 1 JEAF CN1C(=O)N(c2ccc(C(=N)N)cc2)C(=O)C12CCN(C(=O)N[C@@H](CC(=O)O)c1ccccc1)CC2 13560405 MVQSMJLSSPOGKY-IBGZPJMESA-N 492.536 2.129 0 1 JEAF CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2-c2cccc(CN3CCCC3)c2)cc1 25413149 IWXZUQZVCBKUEW-RSYZFUPGSA-N 489.624 2.499 0 1 JEAF biogenic N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1 26651235 VWOKJHQJMHGXMV-ZDUSSCGKSA-N 463.972 2.313 0 1 JEAF COC(=O)c1nnn(CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)c1C(=O)OC 29129022 IPQQIEQZDFZGGL-AWEZNQCLSA-N 485.497 2.040 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C 95691635 XITJMNWLTPOVPR-HKARXFIJSA-N 495.580 2.472 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C 95794551 SESFTLYHWVEFNW-SAHWJRBASA-N 455.559 2.441 0 1 JEAF CO[C@@H](CN(C)Cc1nccs1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899156 HDBUQVYPKWOJFH-FCEWJHQRSA-N 459.609 2.437 0 1 JEAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H](C(=O)O)c4ccccc4)c3c2F)CC1 103213812 VEMBKRAYZFTMMO-SFHVURJKSA-N 457.433 2.404 0 1 JEAF Cn1cnc(S(=O)(=O)NCc2cccc([C@H](Cc3ccccc3)C(=O)N3CCOCC3)c2)c1 114245637 RGZQWLFZGIRJMF-QFIPXVFZSA-N 468.579 2.084 0 1 JEAF Cc1cncc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)n1 149051580 WXLVBIYQRRIFPL-UHFFFAOYSA-N 462.529 2.439 0 1 JEAF O=C(Cc1ccc2cccnc2c1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 169707829 AUXFWLCPGXUCGD-UHFFFAOYSA-N 482.500 2.312 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@H](CO)c4cc(Cl)cc(Cl)c4)nc23)N1 205026724 YVNAJAXXKMHKEX-NUKWSGDCSA-N 489.323 2.331 0 1 JEAF CC(C)COc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br 587217241 BPFYQSQLNBVLGW-RYUDHWBXSA-N 485.335 2.184 0 1 JEAF Nc1c(Br)cc(Br)cc1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226124 XQVUZQIQJDACKI-HEHGZKQESA-N 495.175 2.364 0 1 JEAF Cc1ccc(F)c2c1[C@]1(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc31)C(=O)N2 963665230 GTMGBZAPTQLZPK-IZVMNLJQSA-N 489.503 2.362 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3ccc(F)cc3)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356289732 YMOLMUSFVCSJAD-JIWOIOHBSA-N 461.465 2.079 0 1 JEAF O=C(N[C@H](CCc1ccccc1)C(=O)CF)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 25667952 AZSXOQSYRMGNPE-YADHBBJMSA-N 455.530 2.296 0 1 JEAF 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CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1 12501022 NDDSSAGSYFVBTG-RTWAWAEBSA-N 476.620 2.392 0 1 JEAF in-vitro C[C@H]1O[C@@H](n2cc(I)c3c(Nc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O 13809487 YFCCHDRSKFPGSX-ADOTYWSXSA-N 468.251 2.124 0 1 JEAF CN(C)C(=O)N1CCn2cc(C3=C(c4ccn5ncccc45)C(=O)NC3=O)c3cccc(c32)C1 28132782 ODMDEVGMHNNVJK-UHFFFAOYSA-N 454.490 2.353 0 1 JEAF COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 28524194 UCEVLQJFQXOAPM-QVBBKOEOSA-N 461.511 2.327 0 1 JEAF CC(C)C(=O)N1N=C(NC(=O)C(C)(C)C)S[C@]1(CCNS(C)(=O)=O)c1ccccc1 36489444 JWZIYEIYAGYNBS-HXUWFJFHSA-N 454.618 2.443 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95726389 ODASYZVEAOGOKH-JLHGSKIFSA-N 494.585 2.366 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95852287 DCTUMTORVFHGKV-JLHGSKIFSA-N 474.602 2.234 0 1 JEAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 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JEAF CC[C@H](C)C=CC(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3C[C@H](O)[C@H](N(C)C)[C@@H](C)O3)[C@@H](C)O2)c(O)n1 2356795884 MPDUJVGJGRTVAW-PUNLPZKASA-N 492.617 2.127 0 1 JEAF N=C(N)N1CCC[C@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 13739744 WWJJOLLOSVQTGQ-HYBUGGRVSA-N 493.633 2.451 0 1 JEAF CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)c1ccc2nc(C)[nH]c(=O)c2c1 13822815 GDOOAGMJZMCXOO-KRWDZBQOSA-N 472.523 2.367 0 1 JEAF C[C@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1)C(=O)N[C@@H](C)c1ccccc1 15958332 HDDCGSDJDVGCKH-SFYKDHMMSA-N 450.583 2.177 0 1 JEAF biogenic COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1 28390322 FZCVYOKVSXZELZ-FPOVZHCZSA-N 473.570 2.019 0 1 JEAF CCc1c(C)nc(N2NC(C)=C[C@H]2NC(=O)c2ccccc2I)[nH]c1=O 66252436 IMNCQZJEAZBTLA-HNNXBMFYSA-N 465.295 2.230 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C 82236379 RMYQPXQKWZNYOP-HTAPYJJXSA-N 452.555 2.240 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O 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CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(O)cc4[nH]3)cccc12 586933959 AAZNKRMWERQDSD-SFHVURJKSA-N 453.524 2.383 0 1 JEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(F)c(F)c(F)c4[nH]3)CC2)CC1 586955347 GWZDJDUCLSPTFD-UHFFFAOYSA-N 459.494 2.293 0 1 JEAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c[nH]c(=N)[nH]c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177123 QHEROKOSTSHQBN-AOOOYVTPSA-N 481.511 2.081 0 1 JEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(Cc3cccnc3)c2N)N1 587761751 VROOYVYLIPDTJM-BMLIUANNSA-N 460.307 2.500 0 1 JEAF Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1 1772640884 GBUQCJFFLQLKRJ-QTQZEZTPSA-N 473.896 2.495 0 1 JEAF Cc1nc2ccc(N(CCF)Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 13822817 KWMLJMCVFCWORK-KRWDZBQOSA-N 490.513 2.317 0 1 JEAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21 15953915 WSTFKBNQFHOFGP-ZEQKJWHPSA-N 458.562 2.493 0 1 JEAF biogenic O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCS(=O)(=O)c1ccccc1 26656677 BKYFVPDFOPOWNB-OAHLLOKOSA-N 465.336 2.294 0 1 JEAF COC(=O)CN(CCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1 26840242 INZSBUMWJYKGJR-UHFFFAOYSA-N 482.562 2.343 0 1 JEAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)O)cc2C)ncn1 49053937 DYXSXMCLMXPWDO-UHFFFAOYSA-N 475.571 2.417 0 1 JEAF CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1 85594998 SAODXUOQZSAFHX-UPSDRLRGSA-O 496.584 2.288 0 1 JEAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)CC1CC1 95855304 DOJFHYNPIZMMGK-JKSBSHDWSA-N 467.570 2.291 0 1 JEAF COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCC2)[C@@H](C(=O)NC2CCC2)[C@@H]1CO 95881376 YUIRHGYVZCXVPY-KZKYLIHBSA-N 491.588 2.483 0 1 JEAF O=C(Cc1nccs1)[C@@H]1C[C@@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177870 LMXKOVSEQASOQR-CJNGLKHVSA-N 450.528 2.281 0 1 JEAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 104390970 AVMFAEBUQGZPGT-RTBURBONSA-N 460.575 2.365 0 1 JEAF COC(=O)c1cncc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 139758832 QZJZDSUNECCCET-HOTGVXAUSA-N 464.526 2.324 0 1 JEAF N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(F)cc3)[C@@H](COC(=O)c3ccc(F)cc3)O[C@H]12 169331883 BOWZROYQQVNGCF-VBSBHUPXSA-N 469.400 2.382 0 1 JEAF COc1cc([C@@H]2[C@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 169693862 LRTCMZLGLNIMNX-QZTJIDSGSA-N 475.567 2.299 0 1 JEAF CNC(=O)Cn1cc(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cn1 204145371 ARMOWUIZJHLBIQ-UHFFFAOYSA-N 462.510 2.387 0 1 JEAF COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4OC(F)(F)F)c(C)cn23)n(C)c1=O 621431579 PSZMODNVSVTTND-NSHDSACASA-N 465.388 2.080 0 1 JEAF C[C@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@](C)(O)[C@@](C)(O)[C@@]1(C)O 957565136 VFZRHDGNCUQQSE-YXWSMURKSA-N 464.740 2.323 0 1 JEAF [C-]#[N+]c1c(C)c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)cc(C)c1F 1772644776 QYAGKPBZLUVXHN-QUCCMNQESA-N 476.516 2.191 0 1 JEAF C[C@]1(C(=O)O)CSC(C[C@H](O)[C@@H]2CS[C@@H]([C@@H]3CSC(c4ccccc4O)=N3)N2)=N1 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0 1 JEAF CCCCCCN[C@H]1CC(=O)O[C@@H]1[C@@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 28001744 CCBIZGJNKWBWPM-UXJXXPAXSA-N 490.597 2.220 0 1 JEAF COCc1nc2c(OC)c(-c3nc4nc(N5CCN(C)CC5)ccc4[nH]3)cc(OC)c2n1C 34172832 YMXYFXPXRJPITD-UHFFFAOYSA-N 451.531 2.427 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95687018 BCMMZURQTUEPCC-WJONJSRFSA-N 469.542 2.081 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95729662 UGYIFIGBSPEXIN-DFRJIUGTSA-N 460.600 2.410 0 1 JEAF O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cocn1 95879829 VOHYDPFDFNXUAI-ZQRMPTRQSA-N 460.534 2.193 0 1 JEAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1Cc1cocn1 95881373 QGISMCIKCDTXKT-MYSJAJEPSA-N 478.524 2.475 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@@H]1O2 95901782 LWPDCVYPXSZOFH-DCZASFAJSA-N 480.970 2.412 0 1 JEAF 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2.460 0 1 JEAF C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/[C@H](O)[C@@H](O)CC1)O[C@@](O)([C@H]1CSC(=O)N1)C2 40409413 JIGPCDTWTJZFFF-KEDLDSGLSA-N 455.573 2.025 0 1 JEAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCN(CCN)CCO 82082008 DDDYXUICJRRIBX-SFHVURJKSA-N 469.007 2.014 0 1 JEAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C 82235560 SQFKXCJBEPADAX-FCHUYYIVSA-N 458.603 2.359 0 1 JEAF Cn1cc2c(nc(NC(=O)NC3CCN(Cc4cccnc4)CC3)n3nc(-c4ccco4)nc23)n1 84708715 KSQCZXMYYQTPPD-UHFFFAOYSA-N 472.513 2.452 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(C)(=O)=O)C[C@H]34)cc2)c1 95875414 FXCWWPOOZGJAKJ-SMIHKQSGSA-N 471.623 2.240 0 1 JEAF COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)C1CCCC1 95881568 SEDOFMLHYRNKHQ-JVODISISSA-N 497.567 2.097 0 1 JEAF O=C(O)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Nc1cc(F)ccc1F 95881657 VFFJPMQBAVMOHZ-JWOSDPRPSA-N 482.443 2.469 0 1 JEAF 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491.552 2.299 0 1 JEAF COc1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ncccn3)CC2)cc1 2356301374 CAQVABWFNAFWRZ-KCZVDYSFSA-N 465.602 2.139 0 1 JEAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(CCOC)CCOC)[C@H](O)[C@H]2[C@@H]1C 2356313331 ZFRSBYFJWSEHAC-JGFRLUBHSA-N 455.640 2.255 0 1 JEAF CC[C@H](CC[C@H](O)C[C@H](CCc1cc(OC)c(O)cc1CO)OC(C)=O)CNC(=N)NC 2356454503 NVDIQDSHIXJMES-UXPWSPDFSA-N 453.580 2.059 0 1 JEAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C(=O)N1Cc1cccc(Cl)c1 2356518277 LJVKANLTOVZHLX-JTHBVZDNSA-N 476.964 2.447 0 1 JEAF CC1(C)N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@@H]2n3c(nc4ccccc4c3=O)C(=O)C(C)(C)[C@]2(O)O1 2356582728 VBTGWAOZXDRMKD-ICTPLHBVSA-N 486.528 2.219 0 1 JEAF CC1(C)C=Cc2c(ccc3c2N[C@]24N5C(=O)[C@@H]6CCCN6C(=O)[C@@H]5C[C@]32O[C@H](CO)C4(C)C)O1 2356821693 GDPYDDDGSDRKSQ-FYXDRMCUSA-N 465.550 2.211 0 1 JEAF CCN(CC)C(=O)C[C@@H]1c2nc(NS(C)(=O)=O)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841117 BUARJLWJDNQHJL-OOMPXQIXSA-N 473.661 2.189 0 1 JEAF biogenic CN(CCS(=O)(=O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1)C(=O)OCc1ccccc1 5811820 DIESXWLCOFVPSD-VXKWHMMOSA-N 499.589 2.029 0 1 JEAF C[C@]1(O)CC(=O)c2c(O)cc(O)cc2[C@@H]1C(=O)c1c(O)cc(O)cc1Cc1cc(O)cc(=O)o1 15117436 PYINYXFTPHYGBF-VWNXMTODSA-N 468.414 2.063 0 1 JEAF biogenic NCc1ccc2c(c1)nc(Cn1c(=O)n(CC(F)(F)F)c(=O)c3ccccc31)n2CCCCO 28824492 LTKNCUZYJXBATJ-UHFFFAOYSA-N 475.471 2.355 0 1 JEAF C[C@H](CC[C@@H]1C[C@H]1CO)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 42875903 JTUYNKPRHAYAEY-MSHUOENLSA-N 466.659 2.078 0 1 JEAF CC(=O)NCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccc(F)cc2)n1 82140336 SZKQHBWODLBBNJ-UHFFFAOYSA-N 451.458 2.489 0 1 JEAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C=C(C)C)CC3 82201361 BAYPJWSUSMDDIU-KRWDZBQOSA-N 469.586 2.384 0 1 JEAF C[C@H]1CCCC[C@H]1N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)OC(C)(C)C 95603924 CSBWMHOCLXBLJJ-SPZHGEQOSA-N 458.640 2.122 0 1 JEAF COCC(=O)N1CC2(CCN(Cc3cncnc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95665187 NEVWBVLPFKCHHD-QFIPXVFZSA-N 479.581 2.033 0 1 JEAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCCN1CCCC1 95675326 SLCLMSLRMDGYCU-OTWHNJEPSA-N 472.508 2.338 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95690492 UPGINRWREGYSMW-IXFSTUDKSA-N 498.580 2.313 0 1 JEAF O=C(NCc1ccncn1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1CC1CC1 95880010 CWLRYIQWZSOUEN-HFOXQMJASA-N 489.551 2.134 0 1 JEAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 95889190 VMOJYYAHSCCHBK-LMNJBCLMSA-N 487.578 2.313 0 1 JEAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95889362 ZIFHWEBTUFQONW-KVSKMBFKSA-N 471.514 2.452 0 1 JEAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1 103270340 NITFULNJHLDIPX-JFDPBRROSA-N 451.564 2.069 0 1 JEAF O=C(c1ccncc1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 148897479 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COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(C)N)C4)cc(OC)c1 1857594716 SMAWYIGIHHPHKP-UHFFFAOYSA-N 456.568 2.340 0 1 JEAF CO[C@]1(C)C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C 2356445367 ACIOZHFRIMBHBS-QHYUZYHBSA-N 480.554 2.024 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C(C)C)C(=O)N2 756000 HRLLQDZWJHXXEY-FGZHOGPDSA-N 458.603 2.195 0 1 JEAF COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1 13800297 HKCOOJZUUOHZDF-SFHVURJKSA-N 458.565 2.273 0 1 JEAF CCOC(=O)C[C@@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC 27709670 GBLLLPBOUIEBSM-LJQANCHMSA-N 494.552 2.329 0 1 JEAF CN(C)CCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1 28703863 CVJJJUPEAZNFFZ-UHFFFAOYSA-N 467.595 2.436 0 1 JEAF Cn1cncc1CN1C(=O)[C@H](NS(=O)(=O)c2ccccn2)Cc2cc(Br)ccc21 28965350 GTJDREFTFMUDBV-MRXNPFEDSA-N 476.356 2.014 0 1 JEAF Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O 29565794 UBOJTHHXCQIJRC-UHFFFAOYSA-N 450.522 2.090 0 1 JEAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2 58538616 UQSHHWKIQCOPBU-UDGKJSKZSA-N 482.581 2.044 0 1 JEAF O=C(Nc1cccc(C(F)(F)F)n1)c1nc(CN2CCS(=O)(=O)CC2)c2ccccn12 71316313 NWVLGEXYMRKIMF-UHFFFAOYSA-N 453.446 2.231 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679832 UYWUSPZEBRIUTO-WHSLLNHNSA-N 453.605 2.274 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)C 95846184 RKLGLMCQNZIRBW-QYWGDWMGSA-N 479.574 2.408 0 1 JEAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1 95848697 IFPHIOSYEQPMRT-SEPYTNNBSA-N 491.610 2.278 0 1 JEAF COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C(=O)C3CCCC3)[C@@H](C(=O)N(C)C)[C@@H]2CO)c1 95879022 ZPRRAXLWHFJMLH-CJTFWIGWSA-N 479.577 2.293 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2 95888739 AMSSWJQUQURQDM-SFLYRZDNSA-N 495.576 2.401 0 1 JEAF CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3C)CC2)c(Cl)c1 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2.398 0 1 JEAF CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356855714 RSMNMSUUCLZHIS-MIZPHKNDSA-N 455.676 2.363 0 1 JEAF COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2cc(C)cc(C)c2)cc1OC 61927525 BLIAMPIMLVDEQN-QHCPKHFHSA-N 460.552 2.359 0 3 JEAF CCOC(=O)N1CCN(C(=O)C2=CC3=N[C@@H](c4ccc5c(c4)OCO5)C[C@H](C(F)(F)F)N3N2)CC1 100494083 KWFRUBFMEZIWLF-RDTXWAMCSA-N 495.458 2.194 0 3 JEAF COc1ccccc1N1CCN(CCCON2C(=O)[C@@H]3[C@@H]4C=C[C@@](OC)(CC4)[C@@H]3C2=O)CC1 40898378 UIPXVRQAUIPYIL-LLHPUKMZSA-N 455.555 2.105 0 1 JEAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2CCCO)c(C)c1 82191214 FAXAUPCHAAWJHP-SFHVURJKSA-N 467.526 2.228 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2 95687641 BTKTWSKQBWPIDP-JKSBSHDWSA-N 475.586 2.404 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O3)cc1 95730948 LXUHOAUTESRKLV-SELNLUPBSA-N 468.598 2.297 0 1 JEAF CCC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 95881090 QRHNSCSJQDAERZ-JVODISISSA-N 458.518 2.449 0 1 JEAF Cc1cccc(S(=O)(=O)N2[C@@H]3c4ccc(-c5ccc(F)cc5)c(=O)n4C[C@H]2[C@H](CO)[C@H]3C(=O)O)c1 95881708 MTJUDQAFHZBLAH-KZKAQZJJSA-N 498.532 2.400 0 1 JEAF COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95888097 FVIUGJIVDURANE-VCOUNFBDSA-N 473.570 2.349 0 1 JEAF CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 95899142 ADONDIFMYIEKMI-IXFSTUDKSA-N 492.594 2.210 0 1 JEAF O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO 95907617 PTNKSDJDRYJGRM-FUDKSRODSA-N 459.566 2.375 0 1 JEAF C[C@@H]1CN(Cc2c[nH]nc2C(=O)N2CCC(O)CC2)CCN1c1ccc(C(F)(F)F)cn1 115169834 IFGASJFSHODATP-CQSZACIVSA-N 452.481 2.131 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CCNCC4)cc(Nc4cccc(Cl)c4)nc23)N1 117821446 ZBIARYMSEFBDPZ-PXNMLYILSA-N 452.906 2.471 0 1 JEAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 299878379 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COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1 95852473 TWZPICGCVYIJBM-HOIFWPIMSA-N 491.610 2.278 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc2cn(nn2)CCCC1=O 95860641 BWTMYHAPSQQINJ-YDIMBITNSA-N 496.612 2.067 0 1 JEAF CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95892624 BDCSYBKHYWASFD-MOXGXCLJSA-N 478.498 2.482 0 1 JEAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccc(F)cc1 95906884 QKEQWTHXUGDKGE-SXLOBPIMSA-N 470.950 2.486 0 1 JEAF NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O 96909399 JPXCEYCZUQKTHN-VXKWHMMOSA-N 465.554 2.105 0 1 JEAF C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 101950697 UEOITCYHVGYOKV-YIRHGGGASA-N 456.545 2.383 0 1 JEAF CN(CCN1C[C@@H]2CN(CCc3ccc(F)c(F)c3)C[C@H](C1)O2)S(=O)(=O)c1ccc(C#N)cc1 142416915 JCVUUGGGIYOZFN-OYRHEFFESA-N 490.576 2.085 0 1 JEAF NC(=O)c1ccc(F)c(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)c1 143080963 ZOPUGIAXQNDWQJ-KRWDZBQOSA-N 451.454 2.166 0 1 JEAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCOCCO)C21CC1 168568128 LAODHUZQKOBJIN-ZMJPVWNMSA-N 458.378 2.022 0 1 JEAF COc1ccc(Cc2nc3cc4c(cc3[nH]2)OCCCO4)cc1S(=O)(=O)N1CCOCC1 586956615 FEAZPQPJGXHNMT-UHFFFAOYSA-N 459.524 2.345 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587218594 KAIZHKAYCPHMNK-BDAKNGLRSA-N 481.225 2.168 0 1 JEAF COC(=O)[C@@H]1C[C@@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434605 BKXPDMCZVWUTIU-KSSHPSMZSA-N 479.485 2.058 0 1 JEAF O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCOCC1)c1cnn2cccnc12 1857607056 FEJCKYYKSNIWCL-UHFFFAOYSA-N 465.539 2.265 0 1 JEAF CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@H](C)[C@@]24[C@@H]1CC[C@@]1(CNC)C=CN(C(=N)NC)C[C@]314 2356357933 VWLIPPZBYBXOQY-IZFSNNSLSA-N 472.630 2.171 0 1 JEAF C[C@H]1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@@](C)(O)C=C[C@H](O)[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@@]1(C)O 2356471039 IWNYMETYLRNJJP-ITAPVJKSSA-N 469.622 2.362 0 1 JEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@@](C)([C@H]2O)[C@@H]3OC(C)=O)c1C 2356550457 UKPVUEBWITXZRF-MUUDJOOHSA-N 476.522 2.071 0 1 JEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@H]1CC[C@@]2(C)CC[C@H]2N(C(=N)NC)C=C[C@H](CNC)[C@@]123 2356648168 PTFLJIYLIUULHM-KMFHDIMTSA-N 472.630 2.313 0 1 JEAF O=c1nc2n(c(O)c1C(c1ccc(Cl)cc1)c1c(O)n3c(nc1=O)SCC3)CCS2 104104755 OVWZZTNLCVEXRI-UHFFFAOYSA-N 462.940 2.256 0 3 JEAF CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(C)c1=O 34800799 AVWBSFSALRNJKJ-UHFFFAOYSA-N 467.551 2.021 0 1 JEAF Cc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1 40860349 XLPYVOTWAZIVLA-UHFFFAOYSA-N 496.611 2.150 0 1 JEAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 43060272 VJZZWPVPCJZGHG-UHFFFAOYSA-N 456.930 2.421 0 1 JEAF CC(=O)Nc1cccc(C(=O)O[C@@H]2CO[C@@H]3[C@@H](OC(=O)c4ccccc4OC(C)=O)CO[C@H]23)c1 45245383 FZAYBPSJTXNDGA-CIAFKFPVSA-N 469.446 2.119 0 1 JEAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3SC)C2)c1 82213850 IBWUVUVIPYAUST-BPAFIMBUSA-N 459.568 2.109 0 1 JEAF CN1C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21 95891823 YVRTVVCIWVWIDL-PLMTUMEDSA-N 468.510 2.224 0 1 JEAF C[C@H]1CN(C(=O)c2csc(Br)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 96921528 RMNCEFNERVTQJN-JTQLQIEISA-N 470.374 2.317 0 1 JEAF CC(=O)NS(=O)(=O)c1ccc(-n2c(-c3ccccc3O)nn3c(=O)c4ccccc4nc23)cc1 103163242 YQSKUMTXEGRAKF-UHFFFAOYSA-N 475.486 2.231 0 1 JEAF CS(=O)(=O)NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1 145096611 SPZVCHMMMLZZKV-UHFFFAOYSA-N 473.942 2.468 0 1 JEAF C[C@@H]1Cc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccccc3F)ccc2O1 169687281 XSHLCDBIVRVQGJ-UZFJHSOTSA-N 466.509 2.433 0 1 JEAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC(F)(F)F 169701797 ZCKXYSOPQFVGTC-UHFFFAOYSA-N 461.408 2.258 0 1 JEAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N4CCOCC4)c3O)c(=O)c2=O)C2(C)COC2)o1 207330363 GENDPWSLDZSRJG-HSZRJFAPSA-N 481.505 2.295 0 1 JEAF COc1ccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)nc1N1CCNC[C@@H](O)C1 211013995 WLBVZYXAXNRNOX-MRXNPFEDSA-N 488.474 2.020 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)C2CCN([C@@H]3CCOC3)CC2)cn1)c1cc2ccncc2o1 224978290 QYPNQTPTNGGVQO-GOSISDBHSA-N 470.551 2.180 0 1 JEAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCS(=O)(=O)C1 261186297 XNKJYDSSCQLJQZ-UFYCRDLUSA-N 477.627 2.037 0 1 JEAF COC1=C[C@@]2(CCC1)c1ccccc1C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)N2C(C)=O 961949072 HWKHLBYMROIJIR-DPZBCOQUSA-N 477.561 2.288 0 1 JEAF C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)NC(C)(C)C)cc3)n2)C1 1857653739 AYRMUHGKVWLINC-KRWDZBQOSA-N 450.543 2.333 0 1 JEAF CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](C[C@H](O)C(Cl)=CCC=C1C)O[C@@H]2[C@@H](O)C=C(C)CC(=O)O 2356425052 DMHSKAXPWDBKAA-WOVRKRFXSA-N 486.945 2.383 0 1 JEAF CN1[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@H]2[C@H]1CCN2C1CCCCC1 2356815906 CWTSOAUKLQHCFG-DGWZTRNLSA-N 467.658 2.321 0 1 JEAF COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1C 95604303 UMATXWOERJIZFP-VXKWHMMOSA-N 485.606 2.464 0 3 JEAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)[C@H](O)c1nnc(C(C)(C)C)o1 3874556 HMPQTEPEMQZWQH-ROUUACIJSA-N 454.531 2.047 0 1 JEAF in-vivo CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C(=O)N1C 27107629 LYZWUIAAVDUETF-LHSJRXKWSA-N 472.492 2.107 0 1 JEAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnccn3)ncc(F)c12 33819977 NZNHUJOFWQCEBS-UHFFFAOYSA-N 458.453 2.326 0 1 JEAF COc1cc(OC)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1 45369572 IJXGDVQIPBWIAL-UHFFFAOYSA-N 464.482 2.198 0 1 JEAF Cc1cccc(Cl)c1SC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 49785088 RGJRSLKIBFEAMV-RQCLLWARSA-N 477.974 2.400 0 1 JEAF CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)c2cnccn2)nc2cc(OC)c(OC)cc12 82118189 IFAMJOSAAQAHMI-MRXNPFEDSA-N 483.573 2.482 0 1 JEAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 82193725 HQGXFFOGVFUJPZ-URVUXULASA-N 482.606 2.340 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1cccnc1 95702297 FCXBRUJCOUGFST-KHCICDEESA-N 497.621 2.439 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95732063 NLMWZCLTQNAKQL-RXTVBCQOSA-N 474.583 2.051 0 1 JEAF COCC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 95879350 RLZBBFVLQAOLMW-KZKYLIHBSA-N 473.529 2.291 0 1 JEAF COCC(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 95880649 IQZISIKXOTXIQS-KZKYLIHBSA-N 491.519 2.430 0 1 JEAF CN(C)c1nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)cc(C(F)(F)F)n1 116826556 XSPAAHKHSYNJBF-ZIAGYGMSSA-N 490.465 2.490 0 1 JEAF CC(=O)N[C@H](CC(C)C)C(=O)N1CCC=C1[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)O 169685933 JNRYHIIHOXLMCO-RBUKOAKNSA-N 452.488 2.119 0 1 JEAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCS(=O)(=O)C1 169702073 XNKJYDSSCQLJQZ-AQNXPRMDSA-N 477.627 2.037 0 1 JEAF COC[C@@]1(O)[C@@H](OC(=O)CC(C)C)C=C2C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 238769516 PLZXHNBBZHPBIM-OUFMZXHOSA-N 454.516 2.271 0 1 JEAF COc1ncc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](OCCO)CC2)c(=O)n4C)cn1 261139362 MTFFDZGRFRQITI-WKILWMFISA-N 450.499 2.241 0 1 JEAF CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1O)[C@H]1O[C@H]1[C@@](O)(CC(C)=O)[C@H]1O[C@H]12 299871261 YFJWRMZGLWVCSQ-UHJAZFJGSA-N 477.598 2.316 0 1 JEAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2)o1 586923502 NYVOJTHNARCOSX-UHFFFAOYSA-N 475.552 2.400 0 1 JEAF O=P(O)(O)CO[C@H]1C[C@@H](n2cnc3c(NC4CC4)ncnc32)C=C1I 1857537677 FJHPSLXXPKCGLP-ONGXEEELSA-N 477.199 2.185 0 1 JEAF O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)c(Br)s1 4019297 MEFJRAUPFSLEHK-UHFFFAOYSA-N 475.342 2.482 0 3 JEAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 36386500 YVXHXGRDLDCIQE-IFOBJOEFSA-N 478.501 2.384 0 3 JEAF CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(F)cc1 61947127 XTDRMQIZASFTIJ-SBZFUYPRSA-N 496.539 2.384 0 3 JEAF N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)c2cc(Cl)cc(Cl)c2)c1 2006264 XWMBYGCYHWLPMQ-HNNXBMFYSA-N 452.298 2.361 0 1 JEAF COc1ccc(-c2ncon2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 3640077 JFZQBUUHNDQEOS-UHFFFAOYSA-N 459.462 2.394 0 1 JEAF COc1cccc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3cccc[n+]3[O-])c2=O)c1 13489022 AOGHMNBYHDJVHQ-UHFFFAOYSA-N 479.871 2.059 0 1 JEAF CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)Cc1ccccc1)C(C)C 14853433 DLKMHHMITXDUFJ-NOOIUNMQSA-N 497.636 2.326 0 1 JEAF biogenic N[C@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 27557078 AZBAOXFFFLMUBH-DSNGMDLFSA-N 487.556 2.028 0 1 JEAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1F 28117009 WWLQZJAWSMSPKG-CQSZACIVSA-N 478.471 2.009 0 1 JEAF COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CCC3=O)(c3ccccc3)O2)CC1 64564599 JCZSBAKXMUXIIN-QFQXNSOFSA-N 465.550 2.235 0 1 JEAF COc1cccc(CNc2c3n(c(=O)n(CCN4CCCC4=O)c2=O)C[C@H](Cc2ccccc2)N3)c1 82204917 SCUFYNZZEZLZNY-NRFANRHFSA-N 489.576 2.290 0 1 JEAF COc1cc(/C=C/C(=O)O[C@H](C)CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1O 84732834 RVFIUXPCQDKPLI-SLZMIMFISA-N 490.490 2.269 0 1 JEAF CN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1 95578909 OWLWQUHZHTVSAN-UHFFFAOYSA-N 452.518 2.441 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1cccnc1)[C@H](C)CO2 95680913 VFTSDVLJYRPFBX-YZZKKUAISA-N 498.580 2.313 0 1 JEAF COc1cc2c(c(OC)c1[C@@H]1OC[C@H]3[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13O)OCO2 95912797 ZJVIKCAXFOBLGX-MWRDSYNCSA-N 490.461 2.369 0 1 JEAF biogenic,in-vitro COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5[C@H](O)C4=O)cc3[C@H]2CO)ccc1O 169715555 MUKQBXKBYBEXHP-MNYBSHFLSA-N 482.441 2.463 0 1 JEAF O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccccc3)C3CCC3)ccc(O)c2N1 473107205 IBSXQGHOTNRBJM-UHFFFAOYSA-N 480.609 2.459 0 1 JEAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1 586923849 YMMCHUAMVJIOPU-UHFFFAOYSA-N 475.552 2.221 0 1 JEAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@H](N)CO)C1 653788931 CLIPDXMIFFETPP-YLJYHZDGSA-N 473.537 2.351 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)c1ncccc1C 961790275 UJPUZJHBSKWSAA-QONNDPFASA-N 486.572 2.345 0 1 JEAF CCOC(=O)[C@H](C)C(=O)C[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963688836 WTPFYPREKYBINO-ZVCWROIBSA-N 496.560 2.092 0 1 JEAF NS(=O)(=O)c1cccc(-c2nc3ccc(N4CCC[C@@H](C(=O)N5CCCC5)C4)nc3[nH]2)c1 1772633064 AJLGOTBMGAWOKH-MRXNPFEDSA-N 454.556 2.111 0 1 JEAF C[C@]1(C(=O)O)CSC(C[C@H](O)[C@@H]2CS[C@@H]([C@H]3CSC(c4ccccc4O)=N3)N2)=N1 2356412952 IHZPBBLBWDEMKS-KMEXZUAJSA-N 453.611 2.025 0 1 JEAF COc1cccc2c1[C@H](O)[C@]13C[C@H](O)C[C@@]1(C(=O)NC3=O)[C@]21Oc2cc(C)cc3ccc(O)c1c23 2356870087 XNEKJJPKHQQNCM-OQYFXSLISA-N 473.481 2.329 0 1 JEAF O=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1 8812371 VKWZSUPMPYBCEE-UHFFFAOYSA-N 462.660 2.110 0 1 JEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](C)CO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13473805 YXVXZKZCRFVQOJ-DXKAIYLCSA-N 457.479 2.084 0 1 JEAF CC[C@@H](c1cnc2c(n1)c(=O)n(C)c(=N)n2C)[C@@]12CCN(C)[C@@H]1Nc1cc(Br)ccc12 14826087 OAMCMYOSSAKFJX-DLQQFWPKSA-N 484.402 2.428 0 1 JEAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)COC(C)=O)CC2 28768912 DNAPDFFFLMHKOX-KRWDZBQOSA-N 457.479 2.415 0 1 JEAF Cc1cc(C)c(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O)c(C)c1 29544319 CHPLXTFIOXIZEC-NRFANRHFSA-N 482.533 2.046 0 1 JEAF CCCCCC[C@@H](O)/C=C/C(=O)O[C@H]1[C@H](C)OC(=O)[C@H](C)[C@@H](OC(C)=O)[C@](C)(O)[C@@H](O)[C@@H]1C 38211324 RNADGXHRZMPKTC-VYZPMSMNSA-N 472.575 2.047 0 1 JEAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc2c(c1)OCO2 43527428 QMXURHGGLPSVAF-BAGYTPMASA-N 463.582 2.073 0 1 JEAF biogenic CC(C)OC(=O)[C@H](C(C)C)N1CCCO[P@]1(=O)COCCn1cnc2c(N)ncnc21 45253870 IIOQHRCDOFJADG-AZYRPFHASA-N 454.468 2.274 0 1 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C 82237148 RYPVFXYOZMOFDL-GGPKGHCWSA-N 476.643 2.045 0 1 JEAF O=C(NCc1ncco1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 95595481 XEAXCZWZDWQXTJ-UHFFFAOYSA-N 460.416 2.376 0 1 JEAF CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21 95869094 KIFQYAAFTRSDSI-PIPMEXSNSA-N 479.537 2.026 0 1 JEAF CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1 95880127 QACRAYXGFKIYEM-ZMUKGBGYSA-N 462.525 2.349 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccccc1 95886461 KZFPINLGSCRLSC-KIZRIRGWSA-N 478.542 2.153 0 1 JEAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1nccs1 101006229 YDHGHTJBNUECKD-UHFFFAOYSA-N 453.505 2.468 0 1 JEAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCC1 101584446 VVMKXWIWUUSDNV-SWRNFOARSA-N 474.627 2.403 0 1 JEAF CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)C(C)(C)O)CC2)c(=O)n4C)cn1 118531982 GOHCMOZSNPQMKB-UHFFFAOYSA-N 489.580 2.346 0 1 JEAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@H](O)CS(=O)(=O)c1ccc(F)cc1 169317016 LAHLCSSEFIEFCR-KRWDZBQOSA-N 467.581 2.037 0 1 JEAF CN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](N1CCN(c3cccc(Cl)c3)CC1)N2Cc1ccccc1Cl 618016439 CUGXAHNDMWPRER-ONTIZHBOSA-N 489.407 2.381 0 1 JEAF CCOC(=O)C(=O)[C@@]1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C(=O)[C@H]1c1ccccc1 3472302 IPMRJRMWTMGXAM-DVECYGJZSA-N 456.447 2.497 0 1 JEAF biogenic,in-vitro O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21 3988016 POFRSIZMPZFXPB-UHFFFAOYSA-N 487.516 2.017 0 1 JEAF CC(C)C[C@@H](NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)O[C@H]1O 26751109 LDDAWLZYJRJPPR-JXALWOEJSA-N 455.511 2.172 0 1 JEAF O=C(OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O)[C@@H]1CCCN1 28120232 JAMOJPAGZNMVBP-BGJHODNPSA-N 495.157 2.020 0 1 JEAF CCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCCCCNCCCN 28476352 UAGWZJAAQWXATC-VWLOTQADSA-N 469.674 2.482 0 1 JEAF CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3c(C)noc3C)nc21 43064092 FYFBFMCDHXMPMA-UHFFFAOYSA-N 456.547 2.234 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95679576 CNNNTJNIRYNNPO-BSRJHKFKSA-N 488.629 2.319 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)c2cnccn2)CC1 95796689 SLZGQCVOMHOTHN-NRFANRHFSA-N 463.538 2.046 0 1 JEAF CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2CCC[C@H]21 100425329 WNJBKXXSMIADKQ-GDBMZVCRSA-N 496.611 2.440 0 1 JEAF COc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)c(-n2nccn2)c1 473179525 MORDBSZQAUBTAI-RCBQFDQVSA-N 459.432 2.364 0 1 JEAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586936970 PDLGESHPLANWDS-NVXWUHKLSA-N 485.975 2.394 0 1 JEAF O=C1CCc2cc3cc(c2N1)OCCCCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2nccc2n1)N3 1772598557 NPJLBTOWTCQVCX-ROUUACIJSA-N 464.526 2.486 0 1 JEAF CN1CN([C@H]2CC[C@H](CNS(=O)(=O)CC(F)(F)F)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772614043 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CC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C(C)C)N[C@@H]32)n2c1nc1ccccc1c2=O 2356324166 HEWGHFCCTGMGGN-XJJVGQGTSA-N 499.571 2.397 0 1 JEAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@H]2CC[C@@]3(O)[C@@H](C[C@H]4OC(=O)C(C)=C4[C@H]3O)[C@]12C 2356456291 YGBRRZUVVJINOK-UGFIOAGRSA-N 450.528 2.050 0 1 JEAF C[C@@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356687073 CLNZRUHMYVMUAU-PTWWXPIOSA-N 468.675 2.468 0 1 JEAF CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12 13687648 DFLRZESACPXEGT-OAQYLSRUSA-N 483.634 2.189 0 1 JEAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1 28101307 NMIZBMRIKOCIQG-UHFFFAOYSA-N 456.572 2.023 0 1 JEAF O=C(O)c1cc(C2=NCCN2)ccc1OCCCCCOc1ccc(C2=NCCN2)cc1C(=O)O 40955078 HMYUYJMZNLCMIQ-UHFFFAOYSA-N 480.521 2.411 0 1 JEAF CC(C)S(=O)(=O)N[C@@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(N(C)S(C)(=O)=O)cc2)cc1 64448034 UNNVZRJOSDFEAU-FGZHOGPDSA-N 465.641 2.475 0 1 JEAF 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CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2Cc3c(C)ccc(C)c3[C@H]3[C@@]24CO[C@@]3(O)[C@H](O)C2(CC2)[C@H]14 2356445924 STRRLWSZGQUEPP-JJMKWOFVSA-N 456.535 2.303 0 1 JEAF C[C@H](N)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C 2356501027 LBBNRFISSBZUDC-CBIOWYRHSA-N 479.658 2.098 0 1 JEAF COc1cc([C@@H]2[C@H](O)N(C)C(=O)[C@@]23CCC(=O)N3C)c(Br)cc1Br 13312515 MLOALGRVDHEDCC-IJEWVQPXSA-N 462.138 2.085 0 1 JEAF biogenic C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4ccccc34)[C@H]12 13527802 SMTKKAQLSUXDPL-NGXQKHRBSA-N 495.601 2.377 0 1 JEAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@H](CC(=O)O)c3cc(F)cc(F)c3)cc2c1 13776192 DEGSDJIFZLDNIE-MRXNPFEDSA-N 458.421 2.447 0 1 JEAF CNc1nc(Cl)nc2c1ncn2C[C@H](COC(=O)c1ccccc1)COP(=O)(O)O 27653004 LQZORMWFCCUOCK-LLVKDONJSA-N 455.795 2.104 0 1 JEAF O=C(OCCOCCN1CCNCC1)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069444 SLTBTYNCBXBYSC-FQEVSTJZSA-N 472.611 2.127 0 1 JEAF 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O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 34224140 RSTBAYLBZBFSKD-VABCKDIBSA-N 455.990 2.475 0 1 JEAF C[C@]12Oc3cc(-c4ccncc4)oc(=O)c3C(=O)[C@H]1[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]2O 36286814 ACXPJPLICQQAOX-BNUFOSIFSA-N 455.507 2.192 0 1 JEAF Cn1cnc2cc(Cl)c(CN(CC(N)=O)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c1=O 72108433 ADRMFYILDSDIAZ-UHFFFAOYSA-N 490.951 2.404 0 1 JEAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCCN1CCCC1 95675332 SLCLMSLRMDGYCU-QYZOEREBSA-N 472.508 2.338 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccccc1 95860255 LRGQRQSILJGYFZ-BSRJHKFKSA-N 475.611 2.410 0 1 JEAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136777921 JBQJBUSSZCBEON-VCPUBHNASA-N 468.675 2.468 0 1 JEAF C[C@@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O 140041215 YJGTXPJKAHYANC-JJJFATQHSA-N 454.481 2.401 0 1 JEAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cccc1F 169314127 FXACOQMPDLIHTI-CQRRWHDFSA-N 469.554 2.208 0 1 JEAF O=C1C[C@](O)(C(F)(F)F)C2=C(C3CCN(c4ccc(OC(F)(F)F)cn4)CC3)NNC2=N1 210630884 GUYVPIVPFXAAKZ-MRXNPFEDSA-N 465.354 2.181 0 1 JEAF N[C@](CO)(CCc1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O 299835230 LAFSMQLHDNOBNZ-IBGZPJMESA-N 452.835 2.319 0 1 JEAF CCCCNS(=O)(=O)c1ccc2nc(CCc3ccc(S(=O)(=O)NC)cc3)[nH]c2c1 586945865 CHSQYHFYLIKQPB-UHFFFAOYSA-N 450.586 2.335 0 1 JEAF CCOc1ccc(Br)cc1S(=O)(=O)N(C)C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1 618012872 AGPGHTBWMOEVTM-KEYYUXOJSA-N 460.394 2.073 0 1 JEAF CCc1ccc2c(c1)NC(=O)[C@]21N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963726960 BOXQDCCYXCKIBJ-IBGGVINMSA-N 485.540 2.477 0 1 JEAF CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(=O)NCCN)cc2-3)c1 1857590233 KXZAZJSXDPJPST-UHFFFAOYSA-N 465.554 2.408 0 1 JEAF O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 1351152 DLHAIQBNYABORU-UHFFFAOYSA-N 495.598 2.147 0 3 JEAF CCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1 13478770 BSNPXIWIHCTOIO-RDPSFJRHSA-N 450.495 2.307 0 3 JEAF CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@H](CC(=O)NCCc2ccccn2)C1 61922909 NEVNRQZFLJUTTR-NRFANRHFSA-N 497.640 2.134 0 3 JEAF Cc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 61946452 VOGIWUFDXLFNKS-NNMXDRDESA-N 473.574 2.242 0 3 JEAF C1CCN(c2nc(N3CCOCC3)nc3c(N4CCCCC4)nc(N4CCOCC4)nc23)CC1 5543711 SQSZLYBRYADOGK-UHFFFAOYSA-N 468.606 2.074 0 1 JEAF CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C1=O 13471927 LSWGUPLJLWZCIM-OAHLLOKOSA-N 495.941 2.453 0 1 JEAF COc1cc(OCC(=O)Nc2ccc(F)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C 13678793 YRDFTGHYBMXMJX-UHFFFAOYSA-N 452.442 2.398 0 1 JEAF CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13765564 QLERRUOHHAOZFM-SXLOBPIMSA-N 499.530 2.469 0 1 JEAF COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)CCCC(=S)N[C@H](c1nc(CN)no1)CSC2 71330252 ZATCZGDDQNCMOA-JSGCOSHPSA-N 496.611 2.144 0 1 JEAF N[C@H](Cc1ccccc1)C(=O)N=[S@@](=O)(CC(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1 84688487 LYQZRHKGUGCTCB-PJBRNLGDSA-N 493.585 2.422 0 1 JEAF C[C@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95677437 UDMIDSQAUXVXMN-XCRNZQRYSA-N 453.495 2.489 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95680022 ZBKXUIIYIQCENI-QQMNAOGKSA-N 475.586 2.404 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C 95687913 RZHOBMBJAVRNAN-XFQAVAEZSA-N 481.615 2.191 0 1 JEAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95708614 CRVXPUSNHZIWJK-LZJOCLMNSA-N 461.584 2.386 0 1 JEAF CCCNC(=O)N1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 95880537 QATQYFBOLVVWFP-MYSJAJEPSA-N 494.592 2.276 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccccc4)CC3)nc2c(F)c1OC 210833492 QNBIVIUUJLHBAO-MRXNPFEDSA-N 454.506 2.107 0 1 JEAF CC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1 221376044 XMZXDCOVQFTGJJ-UAOKOLBASA-N 457.485 2.130 0 1 JEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4CCO[C@H]4C3)n2)cc1OC(F)(F)F 653767463 CGXZJDHCAIYEJM-YSLLHCQFSA-N 464.448 2.222 0 1 JEAF COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1 1857755927 NSFHKEHMHBXTJK-QBNMFFNISA-N 450.495 2.433 0 1 JEAF CO[C@]12C(=O)N3C=CC(C)(C)C4=Nc5c(ccc6c5C=CC(C)(C)O6)[C@]4(O)C[C@@H]3C(=O)N1CC[C@@H]2O 2356736044 SHFRGAMTKGGHOB-XONMAFIHSA-N 493.560 2.235 0 1 JEAF COc1cc(C(=O)N[C@@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@@H]32)cc(OC)c1OC 2356856324 RZQCOIPQTDNWPB-OBZYLPMUSA-N 464.515 2.036 0 1 JEAF Cc1cccc(C)c1NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCOc1ccccc1 199237355 XNSDICZZTQPFIX-HSZRJFAPSA-N 459.568 2.183 0 3 JEAF CN(CCNC(=O)c1n[nH]c2c1Cc1ccccc1-2)CCNC(=O)c1n[nH]c2c1Cc1ccccc1-2 5800855 VZXHQTVBIVBYAV-UHFFFAOYSA-N 481.560 2.367 0 1 JEAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(C[C@H](O)[C@]3(C)[C@@H]1C2)OC4(C)C 13374470 UHBMKIHOBUKYRH-GCCSAEJTSA-N 490.549 2.384 0 1 JEAF in-man Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O)N(C)C 13765471 BLDGRRAWEZASPT-RTFZILSDSA-N 467.566 2.025 0 1 JEAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)[C@H](O)c3ccccc3)C[C@@H]12 25208531 YEAFZYNIMHDWDH-XUZZJYLKSA-N 485.496 2.421 0 1 JEAF biogenic Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCS(=O)(=O)CC1 29038095 JHRWTFIKWSQCHD-MJGOQNOKSA-N 454.614 2.066 0 1 JEAF OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C5CCC(CC5)[C@H]4c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 31490689 QCIKUTXSFDIBHH-SXPJJALQSA-N 485.972 2.476 0 1 JEAF NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1S(=O)(=O)CC1CCCCC1 39346353 RDUYTLBAKLNOQP-UHFFFAOYSA-N 492.597 2.140 0 1 JEAF CC(C)=CCC/C(C)=C\CC/C(C)=C/CO[P@@](=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59207621 GFHCTVPPXDPSFE-JHDIQWMMSA-N 464.492 2.339 0 1 JEAF in-vitro CN1CCN(CCCNC(=O)[C@H]2CCCN(C(=O)c3csc(-c4ccccc4)n3)C2)CC1 82069443 ROGOUTLNAFTKEN-FQEVSTJZSA-N 455.628 2.416 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C 95687786 YSOWHKIPUJOSQK-DGGJZMOXSA-N 475.586 2.404 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95729660 UGYIFIGBSPEXIN-FXHFHYMISA-N 460.600 2.410 0 1 JEAF CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95754028 GOTBAIXNEHVFNA-BZDHPDOMSA-N 485.647 2.073 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95860027 NEXLFLQFCDOFIH-MRUHUIDDSA-N 460.575 2.305 0 1 JEAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900018 JJSXTJUGWADPGK-QSOCRCLWSA-N 490.578 2.407 0 1 JEAF CC(C)C[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)n1c(O)c(CCCNC(=N)N)[nH]c1=O 169721778 OLCGCQNGKBCZBS-OAQYLSRUSA-N 482.629 2.391 0 1 JEAF CC(C)Oc1ccc(Nc2nc(=O)n(CC(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1 200528536 RWDNKWAXZYGNOK-UHFFFAOYSA-N 474.945 2.238 0 1 JEAF N#Cc1cccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)c1 210816497 WYOMSLPYRBJFLC-BQFCYCMXSA-N 459.428 2.116 0 1 JEAF O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCOCC3)ccc1-2 220196899 HAQQTSAFNOLOSO-OAQYLSRUSA-N 491.544 2.396 0 1 JEAF CC(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O 221049628 HYGQREVKAZBQEO-UHFFFAOYSA-N 475.549 2.485 0 1 JEAF COC(=O)[C@@H]1C[C@@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434604 BKXPDMCZVWUTIU-IIGITADASA-N 479.485 2.058 0 1 JEAF Cc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4cccc(OC(F)(F)F)c4)C3)C2=O)o1 2356448145 QFPZDFDTOGOZPR-LPHOPBHVSA-N 479.455 2.045 0 1 JEAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1 13800336 REXYZGPCWMZGJE-KRWDZBQOSA-N 455.565 2.174 0 1 JEAF C[C@H]1O[C@@H](n2cc(I)c3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13809484 GOCPJDFITTZNCO-YVLZZHOMSA-N 466.279 2.287 0 1 JEAF N=C(N)c1ccc(C(=O)N[C@@H](CC(=O)N2CCC(CC(=O)O)CC2)C(=O)OC2CCCCC2)cc1 26187144 JTOAOKUDYATIFY-FQEVSTJZSA-N 486.569 2.048 0 1 JEAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N1[C@@H](C(=O)NCC(C)C)c1ccccc1 28525472 DKRURVICFIISLG-MQSCRBSSSA-N 465.550 2.001 0 1 JEAF CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O 29040295 UYHXBFMNMPXEII-DPBUJNAFSA-N 485.010 2.145 0 1 JEAF OC[C@@H]1O[C@H](n2cnc3c(NCCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36273011 KPHZIZQRBICTDT-XSARVHFWSA-N 459.506 2.052 0 1 JEAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(S(C)(=O)=O)CC1 45385941 CGVOTXJTJPDUMN-OAHLLOKOSA-N 452.552 2.129 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C 82165987 YOXZKIOCJYWPKK-FCHUYYIVSA-N 458.603 2.421 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2ncc(Br)cc2C1=O 95701470 IRAGYFZHYSRSKH-IGCXYCKISA-N 454.365 2.323 0 1 JEAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Cl)cc1 95907315 DBMXGYJJOAXWIP-WFXMLNOXSA-N 460.914 2.414 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)C[C@@](C)(O)C1 169699320 VSGVIDQIYSTDSG-WIUDPPPLSA-N 477.541 2.335 0 1 JEAF O=C(NC[C@H]1CCCO1)c1ccncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701734 USTHJSQGOBBCEO-MRXNPFEDSA-N 460.498 2.444 0 1 JEAF O=C(N1CCc2ccccc2CC1)C1(C(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC1 230564581 LBCGDJKKYGRGJC-UHFFFAOYSA-N 459.550 2.296 0 1 JEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(OCCN(C)C)cc3[nH]2)c1 587232057 RYZODUIFJNREJM-UHFFFAOYSA-N 453.543 2.451 0 1 JEAF COCCN(C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1)C(=O)c1nn(-c2ccccc2)c2c1CCC2 618014711 FMRBHJBTAWDZPF-DWLFOUALSA-N 451.571 2.054 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCC(F)(F)CC4)[C@H](O)[C@@H]3O2)cc1 2356288575 HLBJIYWRJGNCFM-WJJPVSRMSA-N 454.514 2.155 0 1 JEAF COC[C@]1(O)[C@H](OC(=O)CC(C)C)C=C2C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@H]21 2356532042 PLZXHNBBZHPBIM-PVSGBFIBSA-N 454.516 2.271 0 1 JEAF CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](O)C(=O)[C@H](C)[C@@]21CC[C@](C)(CCO)O1 2356606215 HMFMAEXXECBEBP-KMAVZLPSSA-N 454.560 2.174 0 1 JEAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12)c1cccs1 2356815135 CPBHSHXZTXJWSI-QFHJOOASSA-N 462.528 2.269 0 1 JEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1 4056916 YUEPVDFRWTWWLV-GOSISDBHSA-N 480.034 2.440 0 3 JEAF C[C@@H]1CN(C(=O)CSc2nc(N)c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)C[C@@H](C)O1 61905334 OLPWUNKKIVQMLB-GHMZBOCLSA-N 485.488 2.351 0 3 JEAF CCOC(=O)[C@H](C[C@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1 26377886 MTPDZKDGGLEBCC-PBHICJAKSA-N 456.948 2.127 0 1 JEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C 40392896 PCAICZHRVPCSTE-CEDHKZHLSA-N 475.609 2.490 0 1 JEAF CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)C1 73167738 IBXXTGWKFIXDPT-IRYAZXERSA-N 495.611 2.403 0 1 JEAF 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485.335 2.328 0 1 JEAF CCN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 618014667 QXHGTGVDEHAIPF-NJYVYQBISA-N 490.651 2.293 0 1 JEAF CN1CCN(CCOc2ccc3c(=O)nc(N4CCOCC4)oc3c2-c2ccccc2)CC1 1772570927 PZHTVHVOGVEWNK-UHFFFAOYSA-N 450.539 2.318 0 1 JEAF COc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)SCCC3)cc1 1772654620 BONXEQWLBFCPTN-TXZRGUEPSA-N 466.983 2.493 0 1 JEAF Cc1cc(Br)c(O[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@H]2O)c2c1CCC2 3838869 JRRDVAMJWQZAAD-UAFMIMERSA-N 495.414 2.062 0 1 JEAF biogenic C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@@H](O)COc2cccc3[nH]ccc23)cc1 27105339 RIPLDNAJHPDOSO-VQIMIIECSA-N 463.538 2.386 0 1 JEAF COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 38751531 RZRAMVRYNHVTFQ-IBGZPJMESA-N 469.517 2.231 0 1 JEAF CCCCc1ccc(Nc2nc(O)c3ncn([C@@H]4C[C@H](O)[C@H](COP(=O)(O)O)O4)c3n2)cc1 40651125 WOVWNVGAFSIQDQ-JYJNAYRXSA-N 479.430 2.376 0 1 JEAF Cc1c(C(=O)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)nnn1Cc1ccccc1 40913805 XCMWMLFQJMACCH-PEVLUNPASA-N 459.499 2.188 0 1 JEAF COC(=O)[C@H](C)O[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 58683269 GGTDKKGLJWETMU-UWGLWZPFSA-N 466.383 2.080 0 1 JEAF CCc1noc(C(=O)[C@H](CC)NC(=O)[C@H](CC2CCCC2)NC2=NS(=O)(=O)c3ccccc32)n1 82065735 YFLMEZLRAMCFMM-IRXDYDNUSA-N 487.582 2.397 0 1 JEAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC 82235376 QWUWEFGTWZVIQW-NHCUHLMSSA-N 476.643 2.210 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccccn1)O2 95730299 QZTHWNUUUJWOTB-XUUGNWBGSA-N 452.555 2.431 0 1 JEAF COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)NC3CC3)n2)cc1OC 95755351 WDRJZVAORNSMHB-HNNXBMFYSA-N 456.547 2.186 0 1 JEAF O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 95904680 OUORWWJUXBPWMB-XPGWFJOJSA-N 469.510 2.363 0 1 JEAF CN1CCN(c2nc3nc(-c4ccccc4)nc(NCCN4CCOCC4)c3nc2Cl)CC1 142784532 WYHASYMNZLDPMO-UHFFFAOYSA-N 468.993 2.236 0 1 JEAF C[C@@H](N1CCn2nnc(-c3cccnc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339809 UMDNSQOODHSNFS-IVZQSRNASA-N 452.469 2.002 0 1 JEAF CCOC(=O)C1CCN(c2ccccc2[C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)CC1 963218681 IWALRALJAYOBDV-QNWVGRARSA-N 477.565 2.037 0 1 JEAF COc1cc2[nH]c(=Nc3cccc(S(N)(=O)=O)c3)[nH]c(=NCc3ccco3)c2cc1OC 1857592045 YHAKMGZJWXDLCS-UHFFFAOYSA-N 455.496 2.087 0 1 JEAF O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3cccnc3C3CC3)CC2)nn1 1857652948 YJFZMQCROIBXKQ-UHFFFAOYSA-N 496.568 2.329 0 1 JEAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@H]2[C@H]1O)Nc1cccc(Cl)c1 2356290578 WUJSSZPBPJHBSI-OSBBLCOHSA-N 459.877 2.005 0 1 JEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1 4056915 YUEPVDFRWTWWLV-SFHVURJKSA-N 480.034 2.440 0 3 JEAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21C 15941133 IJPIJCNEAFHOFE-PIXQIBFHSA-N 461.518 2.001 0 3 JEAF CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1 36386757 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COc1ccc(OCC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1 66100541 CXCCIUUTRKWCEH-UHFFFAOYSA-N 477.550 2.467 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCCCN1CCCC1 82071123 OWKKSCHZLDNCKI-OAQYLSRUSA-N 487.626 2.177 0 1 JEAF COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NCc3ccccc3)c2cc1OC 82119545 QPDWMVQBOAXHNA-UHFFFAOYSA-N 466.542 2.299 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(cccc2N(C)C)C1=O 95847062 LONVUGJOESELJY-FGSXEWAUSA-N 475.611 2.293 0 1 JEAF Cc1cc(COc2ccc(CC(=O)NCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 96316673 UWMXPCNJHOQMSH-UHFFFAOYSA-N 460.490 2.153 0 1 JEAF COC(=O)c1cc(Cl)c2[nH]c([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)nc2c1 586936121 HJEYBTRYHJAQMV-MGPLVRAMSA-N 453.904 2.412 0 1 JEAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c1 586938500 KDQJLIMYJXFQHT-SECBINFHSA-N 456.322 2.275 0 1 JEAF O=S(=O)(NCc1nc2cc(I)cnc2[nH]1)c1ccc(F)c(F)c1F 587134963 YGPRNRDIXSZVFV-UHFFFAOYSA-N 468.198 2.458 0 1 JEAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3cnc4c(cnn4C)c3=O)c(=O)c3ccccc23)c(O)c1 587668063 XQUWHJKQBLKEPI-UHFFFAOYSA-N 499.531 2.399 0 1 JEAF O=C(O)CCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 1857743980 CKCWMRMKNONZOR-UHFFFAOYSA-N 451.115 2.125 0 1 JEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@H]1CC[C@@]2(C)CC[C@@H]2N(C(=N)NC)C=C[C@@H](CNC)[C@]213 2356648167 PTFLJIYLIUULHM-JOOARMQMSA-N 472.630 2.313 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(Br)ccc2S1(=O)=O 61921592 PQRWLNWOSIXFLD-GLJUWKHASA-N 489.432 2.476 0 3 JEAF O=c1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3ccccc3)[nH]nc1-2 103950116 FGGXZTBUBQZJBB-QGZVFWFLSA-N 450.524 2.083 0 3 JEAF CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CCCO)cc1 13554319 KBGBEFHARCCJGS-UHFFFAOYSA-N 465.485 2.005 0 1 JEAF COc1cc2nc(N3CCN(C(=O)[C@H]4Oc5ccccc5O[C@@H]4C)CC3)nc(N)c2cc1OC 27650525 LXYRHGKYEAKQKN-SZNDQCEHSA-N 465.510 2.106 0 1 JEAF NCCN(CCO)CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081284 PYOXPEFXSXPDPG-QFIPXVFZSA-N 480.565 2.143 0 1 JEAF COc1cc2nc(N3CC[C@H](NC(=O)c4ccoc4)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82119109 UJVNBCPPTYXWMM-FUHWJXTLSA-N 494.552 2.329 0 1 JEAF CCO[C@]12CC[C@@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@@H]12 101177442 LXYMAMBIGFXLBY-JSBUOXABSA-N 483.609 2.357 0 1 JEAF Cc1nc(-n2cnn(CCOc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1 113379475 UKGARQJWXPNPOQ-UHFFFAOYSA-N 454.487 2.342 0 1 JEAF Cc1c([C@@H](O)CN2C[C@H]3C[C@@H]2CN3C[C@@H](O)c2ccc3c(c2)C[C@@H](C)OC3=O)ccc2c1COC2=O 205504936 WJAVGKMVVNZROZ-RRKZMIRNSA-N 492.572 2.292 0 1 JEAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(c1cccnc1)c1ccncn1 963666964 MITUKXSTKOXOKQ-QONNDPFASA-N 495.539 2.277 0 1 JEAF COc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)nc2)cc1OC 1772644168 YZFHADFAEUTWMP-UHFFFAOYSA-N 453.480 2.133 0 1 JEAF OCCCCN=c1nc2c(ncn2[C@H]2CC[C@@H](O)C2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1 1857555127 YKTXLNJRBKYBTJ-LEWJYISDSA-N 481.601 2.094 0 1 JEAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2-c2cccc(CN3CCCC3)c2)cc1 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469.501 2.338 0 1 JEAF COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CNCCN(C)C)CC2)nc2ccccc12 148978585 PMUCSJCBCXSQLR-UHFFFAOYSA-N 473.577 2.255 0 1 JEAF C[C@@]1(c2sc(-c3cncc(N4CCOCC4)c3)cc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1 207741497 IDJVIBIBYDMHQK-LEWJYISDSA-N 497.042 2.460 0 1 JEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)O2 587408091 DZWVELLQJLPOPW-QHCPKHFHSA-N 474.535 2.324 0 1 JEAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587615129 WBYSOCUYCBDXDX-XWFZLUIHSA-N 487.511 2.487 0 1 JEAF COC(=O)[C@@]1(CC(=O)c2c(C)nn(C)c2C)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627482 GICMBCHAQBXVHI-YWZLYKJASA-N 469.416 2.176 0 1 JEAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cccc(F)c3I)N2C(=O)[C@@H]2CCCN12 963217541 GZISERNLKSQVPS-XEZPLFJOSA-N 466.254 2.001 0 1 JEAF Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NC(CO)CO)cc21 1857577544 BQCORQCICXLQEY-UHFFFAOYSA-N 467.472 2.219 0 1 JEAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCOCC4)nc13)C(=O)N2C 1857589272 ONORDGKZPIHMOG-UHFFFAOYSA-N 454.508 2.471 0 1 JEAF CNc1cc(F)cc2c3c(N4CC[C@@H](N(C)C)C4)[nH]c(CNC(=O)c4cnco4)nc-3nc12 1857768717 WHCMJVSDTYGIRT-CYBMUJFWSA-N 452.494 2.302 0 1 JEAF CCOC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C 26665796 SMVMSLPPAGGLDL-FUKQBSRTSA-N 485.666 2.159 0 1 JEAF Nc1nc(-c2cccc(N3CCN(CCN4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn12 28112099 IXNBQMCWYYGDCW-UHFFFAOYSA-N 474.569 2.088 0 1 JEAF CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29551149 ARQVSCNROQWZDA-ZACQAIPSSA-N 470.492 2.099 0 1 JEAF COC(=O)[C@H](NC(=O)[C@H]1[C@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)C=C(C)C)C(C)C 33705233 MGRUZRHYCZMDLN-MISYRCLQSA-N 480.512 2.336 0 1 JEAF biogenic CCCNCCCCC[C@@H](CC)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49051423 APKVRYIJPJUEJF-SQDDPSDBSA-N 452.625 2.100 0 1 JEAF CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12 49071061 UCRSYBKADUKGLT-CYBMUJFWSA-N 465.484 2.299 0 1 JEAF 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CC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C(C)C)N[C@H]32)n2c1nc1ccccc1c2=O 2356324165 HEWGHFCCTGMGGN-LKUONDQHSA-N 499.571 2.397 0 1 JEAF CC(C)C[C@@]1(O)C[C@H](C)[C@@H]2[C@H]1C(=O)[C@H]1[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 2356794829 IDHRDQMFJYOCOC-WBPFTFIVSA-N 464.643 2.141 0 1 JEAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2ccc(C(F)(F)F)cc2)N1C 2356815645 CUAUWJNSGUNOTL-ADYITMSISA-N 496.574 2.496 0 1 JEAF Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3ncccn3)CC2)cc1 32303495 BDPAGHWJLYCUKV-JOCHJYFZSA-N 490.593 2.115 0 3 JEAF CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)N(C)C)ccc1O2 2491811 XTCTWPJMHICNGY-NRFANRHFSA-N 456.587 2.195 0 1 JEAF COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1 4238371 FSZXGAJMNDZPGZ-UHFFFAOYSA-N 458.522 2.329 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4cccc(OC)c4)nn3C)nc2n(CCC)c1=O 13559721 DRASKOGBHVFRNI-UHFFFAOYSA-N 479.541 2.297 0 1 JEAF CC(C)(C)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN 13761917 VWHLFTBNAIWCAF-VXKWHMMOSA-N 499.741 2.099 0 1 JEAF Cc1nc2ccc(CNc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)cc2c(=O)[nH]1 13822846 IXBWPXRSIVUSEM-IBGZPJMESA-N 450.451 2.117 0 1 JEAF COc1ccc2c(c1)[C@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(N)=O)CC2=O 26265620 XWUGWSNILIEDKH-CDNPAEQRSA-N 479.577 2.499 0 1 JEAF CS(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC[C@@H](O)COc2ccccc2)cc1 26734709 JSKILVOQWJCNKB-BAGYTPMASA-N 461.584 2.129 0 1 JEAF O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2 27561710 XVIKFFNGSSURCJ-RTBURBONSA-N 459.543 2.066 0 1 JEAF O=S(=O)(N[C@@H]1CCC[C@@H](NS(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2 38141974 NHTQBDSTSJORPU-ZIAGYGMSSA-N 488.534 2.304 0 1 JEAF C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cnc23)C1 66099699 UDACCZAUJRUDES-SFHVURJKSA-N 461.574 2.437 0 1 JEAF OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O 71294711 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481.593 2.488 0 1 JEAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C[C@@H](O)[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@@H]13 102831506 CXJWEANXZBYQKF-CKJOHWJRSA-N 459.495 2.429 0 1 JEAF C[C@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCn4ccnn4)cc3)CC2)CC1 169703276 DGMZYMWQUFSGIC-NRFANRHFSA-N 489.624 2.476 0 1 JEAF COc1cc(C(=O)N2CC(N3CCOCC3)C2)ccc1Nc1ncc(Br)c(OC)n1 169705065 BUCCHAGWQWEJOP-UHFFFAOYSA-N 478.347 2.157 0 1 JEAF CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21 218290336 JUBYNNJYUBABHM-ZDUSSCGKSA-N 492.989 2.388 0 1 JEAF COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@H]([C@@H]2CC(=O)c5c(O)cc(O)cc5O2)[C@@H]34)ccc1O 257511668 PGVCJDNRHYVFET-QREFUZNPSA-N 468.458 2.100 0 1 JEAF endogenous,in-man Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2nc(Br)c[nH]c-2n1 586946804 SSCZBWZCAXIPRR-LLVKDONJSA-N 452.334 2.500 0 1 JEAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(C(=O)N3CCN(CCO)CC3)ccc2[nH]1 587038758 LSMMLYMYPDKZSV-UHFFFAOYSA-N 473.559 2.179 0 1 JEAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(Cc2ccccc2)n1 1772637341 OREGGUZAPXPJPL-JOCHJYFZSA-N 453.502 2.254 0 1 JEAF CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@H](C)CC 2356324812 LLNCQMGXHNBIJZ-VTBBIAPYSA-N 483.609 2.080 0 1 JEAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356697876 VAPUILOXKWGXSJ-GPJHCHHRSA-N 470.614 2.300 0 1 JEAF O=C1N(CCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCO 14907460 QNAMUDMCVZGMML-XPGKHFPBSA-N 470.610 2.213 0 1 JEAF Cc1cc(Br)c(O[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@H](O)[C@@H]2O)c2c1CCC2 25428438 JRRDVAMJWQZAAD-WCIQWLHISA-N 495.414 2.062 0 1 JEAF biogenic C[C@@]12C(=O)N(c3ccccc3C(=O)NCCN3CCOCC3)C(=O)N1CCc1c2[nH]c2ccccc12 26772307 UHJBDKHNIRCRPV-HHHXNRCGSA-N 487.560 2.470 0 1 JEAF biogenic CO[C@@H]1C(CO)=C[C@H](n2c(Cl)cc3c(=O)c4c(O)c(C)cc(Cl)c4oc32)[C@@H](O)[C@H]1O 34208742 MPBNDUAEVIPFQP-YTYAUXFGSA-N 456.278 2.279 0 1 JEAF biogenic Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 36486342 RGOBJMXLMSLVGN-RBBKRZOGSA-N 471.535 2.311 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H](O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2 49888565 BUAUGEOGNZHEGX-FQEVSTJZSA-N 458.540 2.488 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C 95692025 PYPATSURXBWVGX-IUKKYPGJSA-N 497.658 2.291 0 1 JEAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95848307 RBXDDGURSNBVCE-GSHUGGBRSA-N 461.584 2.235 0 1 JEAF CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCCC3)CC[C@H]21 95892753 VOOHCFNIWPJMMM-QFUCXCTJSA-N 479.599 2.278 0 1 JEAF CCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NC[C@@H]1CCCO1 149079577 UGKBSZKBIGZWQH-INIZCTEOSA-N 477.529 2.265 0 1 JEAF C[C@@H]1CCC[C@@H](NC(=O)[C@H](CC2CCCCC2)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C1 201001578 NMIJCOOOMNGWHA-LMCOJAPRSA-N 474.668 2.027 0 1 JEAF C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CCN1C[C@@H](C)O 221368089 LSXXISAPRYZBDC-ZWKOTPCHSA-N 490.612 2.474 0 1 JEAF COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(OC)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1F 299805685 ODAJHGVPTIECFH-JTEXOJLKSA-N 499.432 2.028 0 1 JEAF COc1ccc(Cc2nc3c(F)cnc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957053 PFMCNHPOGJYKQY-UHFFFAOYSA-N 485.335 2.480 0 1 JEAF O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN(N4CCCCC4)N4CCCCC4)c(=O)n32)c1=O 1911572058 PIMDWWZBINYJEA-UHFFFAOYSA-N 499.547 2.044 0 1 JEAF CC(C)[C@H](O)CCCCCCCCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C(=O)O 2356347756 YITLPLMNDZBHRQ-FUZJVGGASA-N 492.650 2.200 0 1 JEAF CN1C(=O)C[C@]2(C(=O)N(Cc3ccc(Br)cc3F)C(=O)c3ccccc32)C(=O)N1C 3805841 QEQDONALXFPMDQ-OAQYLSRUSA-N 474.286 2.244 0 1 JEAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)[C@H](Oc1ccccc1)C(=O)OC 27564495 ZATLIJPVYKIYFO-AGNJRKKESA-N 462.539 2.172 0 1 JEAF O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCc1cccnc1 29466805 AAFAHCLNAYJKAZ-UHFFFAOYSA-N 478.983 2.099 0 1 JEAF CCCCc1ccc(Nc2nc(O)c3ncn([C@H]4C[C@H](O)[C@H](COP(=O)(O)O)O4)c3n2)cc1 40651127 WOVWNVGAFSIQDQ-HRCADAONSA-N 479.430 2.376 0 1 JEAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)N[C@@H]3CCCCNC3=O)C(C)C)cs2)c1 82082077 SGNWWPWQSQJEAM-IEBWSBKVSA-N 474.583 2.367 0 1 JEAF Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H]([C@@H](C)O)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1 95554704 GGYBEUJYHAISGG-IZPYDPNXSA-N 456.572 2.182 0 1 JEAF C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1cccc(OCC(F)F)c1 95560044 WFVISUTVICMMMK-CQSZACIVSA-N 465.478 2.268 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C 95693950 UHUINQXCHIPGNT-SAHWJRBASA-N 455.559 2.441 0 1 JEAF Cn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4c(O)cccc4[nH]3)CC2)c2ccccc21 143729129 RWVGFPUZDWIRMV-UHFFFAOYSA-N 489.561 2.394 0 1 JEAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCO)cc2)no1 169695299 GLELIAKIQMPREE-MOPGFXCFSA-N 464.478 2.309 0 1 JEAF N=C(N)NCCCc1[nH]c(=O)n([C@H](CC2CCCCC2)C(=O)N2CCN(c3ccccc3)CC2)c1O 169721791 GWRVVXGRIICXLO-JOCHJYFZSA-N 497.644 2.158 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccccc4OC(F)(F)F)nc23)N1 205032655 PLPUWLOAUIDOSH-QPEQYQDCSA-N 474.403 2.390 0 1 JEAF Nc1ncc(-c2cc(N3CC(N4CCCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653750420 MJJBOJXTTJHTFW-UHFFFAOYSA-N 497.497 2.479 0 1 JEAF C=CC(=O)NCc1ccc(OC)c(N=c2[nH]c(=Nc3ccccc3C(=O)NC)c3cc[nH]c3[nH]2)c1 1857556855 LBDQNZXQCZAHPP-UHFFFAOYSA-N 471.521 2.459 0 1 JEAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN(C)CCc2ccccn2)cc1 2356286338 KWGWVJPSFRKJRA-SJBKTWHCSA-N 458.628 2.253 0 1 JEAF CC(C)[C@@H](O)[C@@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356398161 MKJJYCOICQXRMM-XVQNSUDGSA-N 468.675 2.323 0 1 JEAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCCC[C@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356729365 BPHVZOAKXKTXIW-RQXWZZHUSA-N 472.630 2.313 0 1 JEAF COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1 6577002 HUBCXIMOZJYFIY-IBGZPJMESA-N 459.524 2.380 0 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COc1ccc(Nc2nc(Cl)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1 1857630119 YHMGUHMAWJMHLB-UHFFFAOYSA-N 452.910 2.350 0 1 JEAF COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(NC(C)=O)c2cc1OC 1857745968 ARWMNGCZQZQGLC-QFIPXVFZSA-N 493.520 2.094 0 1 JEAF COc1c2c(c(C)c3c1[C@H](O)[C@@H]1[C@](C)(C[C@@H](O)[C@@]45O[C@@](O)(CC[C@@]14C)OC5(C)C)O3)COC2=O 2356717379 PUKOIDBGERLELO-XZVOUEEISA-N 476.522 2.250 0 1 JEAF CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)C2=O)cc1 25461097 DPDAKJGXIXBZMA-JOCHJYFZSA-N 469.563 2.144 0 3 JEAF CNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 27405930 FUUFQEWEOLXXBO-RTWAWAEBSA-N 453.539 2.370 0 1 JEAF CC(C)CCNC(=O)[C@H](C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 38158131 YVWSHNWXOPHPEF-MZLICYQSSA-N 496.693 2.330 0 1 JEAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(-c2cccs2)n1)C(C)C 59201465 QYSKBJZCVJCKQL-QILLFSRXSA-N 477.656 2.228 0 1 JEAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95891967 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C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1 299884813 UMSKSWDTJOHMBJ-AGILITTLSA-N 497.592 2.029 0 1 JEAF COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OC 587389684 CFGZXCAZISTZIR-XMMPIXPASA-N 494.460 2.032 0 1 JEAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cc(Br)cnc2Br)c1O 587941405 USUJCCCTDFNFPD-ZETCQYMHSA-N 450.039 2.451 0 1 JEAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3Cl)CC2)C1=O 653709155 SPPVESMPRIELSS-JPYJTQIMSA-N 460.937 2.429 0 1 JEAF CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@H](C)C3=CC(=O)O[C@]3(O)C[C@@H]2[C@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]12 2356314389 GFEOYUOTXWQYJX-NUIDUAKZSA-N 450.528 2.111 0 1 JEAF CCCCCCC(=O)O[C@H]1[C@H](OC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H](O)O[C@@H](C)[C@H]1O 2356370006 KZVHGTZIJXQDHO-IWAJOEPYSA-N 452.500 2.306 0 1 JEAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@](O)(CN[C@]3(C)CCN[C@@H](N)C3)CC(=O)O)CC2)CC[C@@H]1O 2356642713 RUQIQCINBJMNCF-GKBDNTPBSA-N 496.737 2.467 0 1 JEAF 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473.576 2.215 0 3 JEAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccn4)s3)C2=O)c1 3827110 YYBTWQPBNZCADF-KRWDZBQOSA-N 455.565 2.174 0 1 JEAF CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1 14948506 FSNIVKZQDIWUIY-NUTKFTJISA-N 454.499 2.061 0 1 JEAF CN(CC(=O)O)C(=O)C1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1 15956149 OMRBZJXSRXRSBW-HXUWFJFHSA-N 486.569 2.385 0 1 JEAF biogenic O=C(CN1C[C@H](O)[C@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F 58602750 ARAVOODWJJJNBY-SJORKVTESA-N 490.944 2.105 0 1 JEAF CCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73129642 ULGWLPYFSAPMRY-UHFFFAOYSA-N 461.473 2.220 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95686949 RZKGRHQEIZUVDJ-BSRJHKFKSA-N 485.585 2.068 0 1 JEAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3cccc(-c4ccncc4)c3)O2)CC1 95885477 CJQKUWIWJFMMQY-LGTXBLIGSA-N 494.636 2.022 0 1 JEAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 95904808 DFSAPNLXYMUBAT-NZSAHSFTSA-N 452.960 2.347 0 1 JEAF OCCNc1nc(N2[C@@H]3CCC[C@@H]2CC3)c2nc(NCCO)nc(N3[C@@H]4CCC[C@@H]3CC4)c2n1 100406698 APQRSLHDLVNLMA-BRSBDYLESA-N 468.606 2.271 0 1 JEAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1OC1CCC1 101584877 IPMLXGOWSYFXAV-CHAAUSOLSA-N 490.626 2.066 0 1 JEAF CC(C)[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 116099795 XNXYILWCZJOIEB-OAQYLSRUSA-N 483.562 2.145 0 1 JEAF O=C(O)/C=C/C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118514941 FRRXOTYUJZBGQM-VOTSOKGWSA-N 475.954 2.381 0 1 JEAF O=C1COc2ccc(N3C[C@H](CCCN[C@@H]4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)nc2N1 118556740 GIYAXUINNMNECB-GOEBONIOSA-N 479.468 2.316 0 1 JEAF NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1 168437560 SXEHERMGMHPPDV-LTCOOKNTSA-N 466.351 2.248 0 1 JEAF C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\[C@H](O)[C@H](O)CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 169290699 JIGPCDTWTJZFFF-KJEZDJGOSA-N 455.573 2.025 0 1 JEAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNCCO)c1ccc(F)c(Cl)c1)CC2 169326168 XMLADQRYVGCROP-GOSISDBHSA-N 450.946 2.480 0 1 JEAF C[C@@H](N1CCn2nc(-c3cncc(F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343625 OSXWBWBNDXORLW-JLCFBVMHSA-N 470.459 2.141 0 1 JEAF CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CC[C@@H]1N 169699369 RQLYSJQETRNWFT-GOEBONIOSA-N 459.551 2.460 0 1 JEAF O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261094997 FFHHYAWKMDTAAH-NJDAHSKKSA-N 459.587 2.408 0 1 JEAF COC(=O)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586938462 VZZFBRUVOWBQLI-MRXNPFEDSA-N 485.971 2.457 0 1 JEAF CC1=C(c2ccc3nc(-c4nn(C)c(C(=O)O)c4I)[nH]c3c2)NNC(=O)C1 587180028 CCJKHPLGMIJYSB-UHFFFAOYSA-N 478.250 2.022 0 1 JEAF COc1ccc(C)cc1C(=O)CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587788178 ZASUQDWYJYAEFU-UHFFFAOYSA-N 450.539 2.446 0 1 JEAF COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccc(OC)c(O)c1)CC2 12030881 VBWXEOXJMJEVRM-LJQANCHMSA-N 485.581 2.128 0 1 JEAF Nc1ncc(Cc2cc(I)c(O)c(I)c2)c(N)n1 27108225 JQMFUPURXULSDT-UHFFFAOYSA-N 468.036 2.147 0 1 JEAF CNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12 95598435 SRIZRYPWOBVURB-CQSZACIVSA-N 450.470 2.222 0 1 JEAF CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCCCC1 95605881 PPHIOOCMBXBEMK-KAOXLYBCSA-N 456.668 2.294 0 1 JEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)[C@@H]2N1C(=O)C1CCCC1 95662477 YVHCFSKIGCKIMY-DRDDXTSPSA-N 467.488 2.240 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 95699907 XJFPYXIDHKEXHL-AXHZCLLHSA-N 489.576 2.460 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccccc1 95848225 LRGQRQSILJGYFZ-IUKKYPGJSA-N 475.611 2.410 0 1 JEAF O=C(NCc1ccncn1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1CC1CC1 95884513 URDKMROJZUNSLX-YQIMAOPZSA-N 489.551 2.134 0 1 JEAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@@H]4C(=O)C[C@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 195179777 GKDLGHONOSJPAV-YWCOHWSJSA-N 453.583 2.444 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206066671 LMUGCXQVMRNXCN-TVHDYZJISA-N 464.942 2.168 0 1 JEAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N4CC[C@@H](O)C4)c3)c(=O)c2=O)C2(C)COC2)o1 207347434 HYFWWMDGIYIRBQ-HXOBKFHXSA-N 465.506 2.324 0 1 JEAF CC[C@H]1CN(S(C)(=O)=O)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(C)C)c3)cc12 261192460 ZRDGJDGEEJEDPT-HNAYVOBHSA-N 473.603 2.035 0 1 JEAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 299882767 QHOFZAAVJQVMNO-XPNTWCBSSA-N 454.571 2.232 0 1 JEAF Cc1cc2c(cc1F)[C@](C)([C@H]1C(=O)C(=O)N(CCN3CCNCC3)[C@H]1c1ccccc1)NCC2 962303108 UOTUCUOXCOMADG-ONBPZOJHSA-N 464.585 2.169 0 1 JEAF COc1ccc(Br)c2c1NC(=O)[C@]21c2c3c(cc4c2OCCO4)CC(=O)N1CC3 963270772 RHYRXEZZQZEEGC-NRFANRHFSA-N 457.280 2.365 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)Nc4cccc(Cl)c4)[C@@H](O)[C@H]3O2)cc1 2356306095 CXUJSPDFRDTSIJ-JITRPMOWSA-N 489.956 2.462 0 1 JEAF C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1 13478575 JTKVKSPDUIYYNV-ISOXNJLESA-N 462.506 2.473 0 3 JEAF O=C1NC[C@H](CCCCN2CCN(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O 95603751 BSQYMVPJGPHIKG-DEOSSOPVSA-N 496.652 2.368 0 3 JEAF CCOC(=O)C(=O)[C@]1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C(=O)[C@H]1c1ccccc1 3472299 IPMRJRMWTMGXAM-NTKDMRAZSA-N 456.447 2.497 0 1 JEAF biogenic,in-vitro CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(Cl)c1 14952744 AJIITFRKTJWAAX-SFHVURJKSA-N 451.932 2.187 0 1 JEAF CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H]3c4ccccc4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O 29397210 UQMKZWIHMVSMKL-ROZPSAEVSA-N 495.507 2.058 0 1 JEAF COC[C@@H](C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C 36412556 HDKGLUNOJUAXSC-DOMZBBRYSA-N 460.966 2.166 0 1 JEAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C 82167533 BTHBUUWSILULQJ-XMSQKQJNSA-N 458.603 2.339 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@H](C)CO2 95688993 LMAOWKPBCKGOJC-IXFSTUDKSA-N 485.585 2.068 0 1 JEAF C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(F)c2F)n1 113942130 DECPOGZAHNWCCQ-LLVKDONJSA-N 470.527 2.374 0 1 JEAF CC(C)n1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)(C)O 143068378 QAZCTUBIWCSWNZ-UHFFFAOYSA-N 479.545 2.418 0 1 JEAF COc1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1Cl 145921099 DVLKKMJYFVPYPW-AUWJEWJLSA-N 454.878 2.153 0 1 JEAF COCCN(C)c1cc(C(=O)O)nc2c(-c3cccc(F)c3O)nc(N3CCOCC3)nc12 169698808 NSAQKVDBRBOKFT-UHFFFAOYSA-N 457.462 2.154 0 1 JEAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(CCO)CC3)nc3ccc(C)cn3c1=O)CC2=O 587486292 TZQCRMSUSZGDAA-JOCHJYFZSA-N 492.576 2.482 0 1 JEAF COC(=O)c1nnn(-c2c(-c3ccccc3)[nH]c3ccc(S(C)(=O)=O)cc23)c1C(=O)OC 587651010 KMQKBSKCXQOKTC-UHFFFAOYSA-N 454.464 2.392 0 1 JEAF O=C1c2c(c3n(c(=O)c2O)[C@]2(CC[C@@H]4C[C@@H]42)N(CCO)C3=O)CCN1Cc1ccc(F)c(Cl)c1 1772571050 XCFDOGOLWFFLCB-NYWJGDLRSA-N 487.915 2.076 0 1 JEAF CNS(=O)(=O)c1cccc(-c2nc3ccc(N4CCC[C@@H](C(=O)N5CCCC5)C4)nc3[nH]2)c1 1772587890 BNLZKTXTEAYDQZ-QGZVFWFLSA-N 468.583 2.372 0 1 JEAF CC1(C)O[C@@H]2[C@@H](CNC(=O)c3cccc(Br)c3)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 1772618506 ITKPBGDNOPMMIQ-QEPJRFBGSA-N 489.330 2.019 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1Cl 1772626101 AYMOBJLQAQPVOT-MAUKXSAKSA-N 482.907 2.227 0 1 JEAF NCCCCN=c1nc2c(ncn2[C@H]2CC[C@H](O)C2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1 1857606164 LSIPSEUZRYATRJ-SFTDATJTSA-N 480.617 2.061 0 1 JEAF NN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12 3788828 XAENMBOQICBGDF-FQEVSTJZSA-N 474.420 2.368 0 1 JEAF C[S@@](=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 13588912 LOVZMSWXBKTPFD-PMERELPUSA-N 457.581 2.219 0 1 JEAF CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)C(C)(C)N 27866629 ITAJUNVUHKMCOM-YADHBBJMSA-N 469.582 2.106 0 1 JEAF CN1CCc2nc(C(=O)N[C@@H]3C[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 28948601 PCHDFXFDIRPXNS-CABCVRRESA-N 465.988 2.115 0 1 JEAF Nc1nc(OCCc2ccccc2)nc2c1ncn2CCCCO[P@@](=O)(O)OP(=O)(O)O 43079092 KHAOVLCDTJYIKK-UHFFFAOYSA-N 487.346 2.037 0 1 JEAF CCCNC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95728011 NODWSQZLUCFWLB-JKIFEVAISA-N 492.436 2.269 0 1 JEAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2CO)c1 95905457 WWSCTDIXSASFCN-NRSPTQNISA-N 482.986 2.242 0 1 JEAF C/C=C/CNC(=N)NCCCCCCCCN1CCCCCOC(=O)CCN/C(N)=N/C1=O 96933927 ZCXQUEFEWJJTES-NSCUHMNNSA-N 465.643 2.461 0 1 JEAF CCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccn1 103244036 VYUYMNNZGDEJLE-FQEVSTJZSA-N 454.527 2.470 0 1 JEAF CC(C)N1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@@H](CO)C4)n3)cc2)CC1 115626625 WJDFDRGTJMXPFF-LJQANCHMSA-N 462.598 2.345 0 1 JEAF O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2cnccc2Cl)CC1 169340771 HVIQSDBJLDLKAR-KURKYZTESA-N 496.033 2.323 0 1 JEAF CNc1nc(Nc2ccc(C(=O)N3CCN(C4COC4)CC3)cc2OC)ncc1Br 169705056 WXFNUYQDDRJQKU-UHFFFAOYSA-N 477.363 2.190 0 1 JEAF O=C([C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCCC1 219931782 YEVRZSHLWHLVNF-FPOVZHCZSA-N 475.567 2.496 0 1 JEAF C[C@H](O)CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 221276247 PXVCFDHPZYVHEG-SFHVURJKSA-N 490.612 2.476 0 1 JEAF OC[C@H]1O[C@H](O[C@@H]2CCCCc3ccc(O)c(c3)Oc3ccc(cc3)CC2)[C@H](O)[C@@H](O)[C@@H]1O 238782594 QSTYADUFZMJDBF-WLCVEHSRSA-N 460.523 2.029 0 1 JEAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299882175 PHECDNLZSBSYQV-ZAOYMGCJSA-N 470.482 2.368 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccnc4[nH]3)cccc12 586938068 UKWKUXMSLYIKIO-GOSISDBHSA-N 480.598 2.460 0 1 JEAF CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C 787265 UBEBVZASQQILIU-WOJBJXKFSA-N 464.994 2.232 0 1 JEAF Nc1nc(NCCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12 28381566 AMLWSNGMGDVMSA-UHFFFAOYSA-N 455.473 2.264 0 1 JEAF O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCOC2=O)CC1 49067327 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CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)CO 96270466 VWNBYMCUEPVMAQ-LMNJBCLMSA-N 497.080 2.006 0 1 JEAF COc1ncc(-c2cccc(S(=O)(=O)Nc3ccncc3S(N)(=O)=O)c2)cc1Cl 147022062 VJNVCJXRBPUNAM-UHFFFAOYSA-N 454.917 2.254 0 1 JEAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(OCC(C)(C)C)O[C@H]2[C@]12CCO2 205071666 HBHLAKQNYCPVTN-ZGZWZBRWSA-N 455.408 2.060 0 1 JEAF N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N1CCC[C@H]1CC(N)=O 223208801 HWTRQAZRQMWGSF-QFIPXVFZSA-N 499.579 2.225 0 1 JEAF COc1nccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586937263 SGHCTJJGFUIFSW-INIZCTEOSA-N 468.539 2.081 0 1 JEAF CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)c3nc4c(C(N)=O)cccc4[nH]3)CC2)CC1 1772646017 GZLDWBHFXDGUMY-UHFFFAOYSA-N 470.574 2.256 0 1 JEAF C[C@]12CC[C@H](NC(=O)CNCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 1857615210 NRXRMSJIFHFFLF-KXVDRJRPSA-N 474.642 2.310 0 1 JEAF C=CC(=O)N[C@@H]1CCCN(C(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)C1 1857758072 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CC[C@H](C)[C@H]1NC(=O)[C@H](N(C)C)Cc2cc(ccc2OC)/C=C/NC(=O)[C@H](CC(C)C)NC1=O 238735495 DTJKIZLJQRPJKA-ATDUFDDVSA-N 472.630 2.330 0 1 JEAF CC(=O)O[C@H]1C[C@H]2[C@@H](O)C[C@H]3C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O 238780969 BGSQOZCYBNXKPC-LOUQYAPUSA-N 494.581 2.255 0 1 JEAF Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)OCc4cccc(CCC(=O)O)c4O3)O2)c(O)nc1=O 253635864 DTKOIKTXZRVBFB-DFMDNHFBSA-N 464.367 2.462 0 1 JEAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299877641 HQGXFFOGVFUJPZ-KCZVDYSFSA-N 482.606 2.340 0 1 JEAF COC(=O)c1cc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2cn1 586937679 MHUWUJDLCXRUCV-IBGZPJMESA-N 459.528 2.056 0 1 JEAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587175870 XKHOHAUUJYVSOM-IBGZPJMESA-N 450.518 2.176 0 1 JEAF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc1OCC(=O)N1CCOCC1 962911194 YWZGXSPDSNJQFB-MBSDFSHPSA-N 458.486 2.150 0 1 JEAF COc1c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc(Cc2ccc3c(c2)SCCO3)c2c1CCO2 1857770933 BILUNNIHYDMSKS-MJALHYBGSA-N 478.538 2.198 0 1 JEAF CC(=O)O[C@]12C[C@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@]3(C)[C@H](O)CC[C@](C)([C@@H]4CCC[C@@H]4NN1)[C@@H]23 2356364401 XHOBYJCGWJDBTF-NNKBYXDMSA-N 476.614 2.340 0 1 JEAF O=C1CN(c2cccc(Cl)c2)C(=O)CN1CCN1CC(=O)N(c2cccc(Cl)c2)CC1=O 1635871 ADUFRFKYFFJJAK-UHFFFAOYSA-N 475.332 2.044 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC 82197148 FWKYGVULGQDVGQ-CEWLAPEOSA-N 484.530 2.368 0 1 JEAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cnccn2)C1 82198897 YSKUKFVTGVXNCD-AZUAARDMSA-N 456.543 2.253 0 1 JEAF Nc1ncc(-c2cccc(-c3cnn(CC(=O)O)c3)c2)nc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 84635026 IERPKLDKOLPHCD-RFMVQDLCSA-N 488.548 2.343 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95680927 VIBHKALQITXVMO-HKARXFIJSA-N 495.580 2.472 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)NC(C)C)C[C@H](C)[C@@H](OC)CN(C)C2=O 95692276 AOOMHDUDPOWWMY-FVJLSDCUSA-N 478.590 2.196 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccccn1)O2 95730308 QZTHWNUUUJWOTB-ISMAAFNOSA-N 452.555 2.431 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(C)(=O)=O)C[C@@H]34)cc2)c1 95875421 FXCWWPOOZGJAKJ-RBZQAINGSA-N 471.623 2.240 0 1 JEAF Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]21 95887918 SVQJPVUULHSFBY-ODAXIHTASA-N 498.580 2.408 0 1 JEAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95889360 ZIFHWEBTUFQONW-VDZJLULYSA-N 471.514 2.452 0 1 JEAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 95891733 PNACHAAVUHSKPV-CZTZKLFOSA-N 474.602 2.120 0 1 JEAF O=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 169707827 RVSTWVTWAWJSJQ-UHFFFAOYSA-N 465.897 2.418 0 1 JEAF COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCN(S(C)(=O)=O)CC4)sc23)cc1OC 231374705 BEIFGZXXCPXAAY-UHFFFAOYSA-N 491.591 2.002 0 1 JEAF in-vitro O=C1c2ccccc2-c2cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)nc3cccc1c23 587208976 IFAZLDSWOAPXSH-FSKOWZIRSA-N 485.492 2.292 0 1 JEAF CC(C)CCOc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587218918 MGUPJIUCAYTKCI-QWHCGFSZSA-N 499.362 2.054 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cc(C)[nH]c1C 961786063 NKOSGMYRMJUQGD-SDHOMARFSA-N 474.561 2.413 0 1 JEAF Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O 1772645656 AABBLHFMQYNECK-NRFANRHFSA-N 499.589 2.016 0 1 JEAF C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(CC(=O)O)S(C)(=O)=O)cc1 1857580730 XHZGKYOJOMKGQQ-OAHLLOKOSA-N 456.524 2.429 0 1 JEAF COc1ccc([C@@H](NC(=O)c2cnc(-c3cccnn3)nc2O)c2ccc([P@@H](=O)O)cc2)cc1 1857750389 MKCBPSZOEKPNPH-HXUWFJFHSA-N 477.417 2.260 0 1 JEAF COc1cc2c(cc1OC)[C@@]13CCN(C)C=C([C@H](C)O)[C@@H](CC1=O)[C@@H](COC(C)=O)[C@@H]3N2C(C)=O 2356510515 CBMRXUBLKLUUQW-HDTJEICVSA-N 486.565 2.045 0 1 JEAF Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)CC1 6493124 BJFKHJFRTLFOOC-UHFFFAOYSA-N 451.980 2.121 0 3 JEAF COc1ccc(OC)c(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)Nc2c(C)cccc2C)c1 199233869 HCFUEBIGMYTBNI-XMMPIXPASA-N 489.594 2.322 0 3 JEAF C=CC(C)(C)[C@]1(C[C@H]2NC(=O)[C@@]3(O)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1 14615686 GRGBTCMGCXJTOO-PLZPTFKGSA-N 465.550 2.472 0 1 JEAF biogenic CC[C@H](O)CN1C(=O)N(C[C@H](O)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 14908058 BUZLNNRMOXQFFF-LJXWIPRSSA-N 470.610 2.210 0 1 JEAF Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCS(=O)(=O)CC1 29038090 JHRWTFIKWSQCHD-PKOBYXMFSA-N 454.614 2.066 0 1 JEAF Cc1cc(C)c(C(=O)OCC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O)c(C)c1 29546577 KAZWBYIOIKQBOU-CTNGQTDRSA-N 496.560 2.435 0 1 JEAF Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(OS(=O)(=O)O)cc21 31707401 INUMSVMFZRMZEH-MRXNPFEDSA-N 463.493 2.228 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCCCN1CCCC1 82071103 SDAAPYJGYPGZGC-OAQYLSRUSA-N 487.626 2.177 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C 95686765 IBQJHZUKHGABSY-IEGUWTFLSA-N 490.626 2.459 0 1 JEAF COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C 95688116 WVIBSJUTMWDQAO-LZJOCLMNSA-N 478.590 2.196 0 1 JEAF COc1cc(OC)cc(-c2ccc3c(c2)[C@@H](CC(=O)OC[C@H]2CO2)C(C(=O)OC[C@@H]2CO2)=C(N)O3)c1 169291610 YIOXJOBFDHDPDY-SVFBPWRDSA-N 497.500 2.291 0 1 JEAF CNCCC[C@H](NC(=O)CCCCCCCCNC(=N)N)[C@H](O)CCCCCCCCNC(=N)N 238761973 FGJXIYSNYJVXGB-FCHUYYIVSA-N 498.761 2.259 0 1 JEAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@@H]1O 299806588 AOIKFORBJLUJGZ-QAIVXESBSA-N 465.590 2.490 0 1 JEAF CN1C(=O)[C@@H](N)CCCC=CCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 299813853 TUXMJBYUZCTCOD-SDHOMARFSA-N 492.620 2.411 0 1 JEAF CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587439902 XSBZOGZGTGCTGO-UZUQRXQVSA-N 490.516 2.470 0 1 JEAF COc1ccc(F)c([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)n1 963669403 UZKZTCDGXGCZGR-ONTIZHBOSA-N 465.481 2.351 0 1 JEAF COC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772612198 SNYXZQOMVVTBMC-DTORHVGOSA-N 465.142 2.118 0 1 JEAF COCCCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C 199200966 QWIMQMJZSYQOHX-HXUWFJFHSA-N 450.624 2.006 0 3 JEAF Cc1cnc(NCCc2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1 13818795 QAPGVYSPBVUPFB-UHFFFAOYSA-N 458.522 2.334 0 1 JEAF CCO/C(O)=C1\C(COCCNC(=O)NCCN)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 27656497 YUXUKCPWKUVEBQ-QGWGWZPUSA-N 494.976 2.406 0 1 JEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC[n+]4ccccc4)ccc3nc2-1 28367897 WXSIPMGNWUNVOL-MHZLTWQESA-N 470.505 2.446 0 1 JEAF O=C(NCCO)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1 28704862 JPVHQZNWQHSUQE-UHFFFAOYSA-N 466.460 2.304 0 1 JEAF COc1ccccc1[C@H]1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1 28827323 MHDQYCFTKWLOFC-QFBILLFUSA-N 478.553 2.142 0 1 JEAF 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0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(C)c1Cl 31495556 PSCSRVBGZZBKIW-IQEKTTGQSA-N 482.957 2.100 0 1 JEAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCN(C(C)=O)CC1)O2 82182256 NJQLXWWHRMMTMX-JAXLGGSGSA-N 459.587 2.161 0 1 JEAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95835225 RAWZADNKXQBMBA-AVYPCKFXSA-N 465.547 2.066 0 1 JEAF C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95900850 DDTMCUFVLBWJID-ZGJLUCCASA-N 467.566 2.449 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95903013 UAPJRYKULVRBJS-RIPRBREISA-N 481.549 2.148 0 1 JEAF Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(N3CCc4c(CO)cccc4C3)c2c1=O 143237120 HRUPUOMEGPVKGE-UHFFFAOYSA-N 482.588 2.460 0 1 JEAF CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cn[nH]c4)ccc2CC3)cc1 149880701 PUWLTTIVJNJCEZ-UHFFFAOYSA-N 476.518 2.116 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccccn1 61922086 GYAQMILCNYFRMN-DEYYWGMASA-N 477.359 2.231 0 3 JEAF O=C(O)C[C@H](NC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1 13441586 DCWHOPPHZDRBTQ-SFHVURJKSA-N 479.493 2.448 0 1 JEAF CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C 13704236 WDHLGTXJXNVQOL-XCRXYBONSA-N 498.642 2.009 0 1 JEAF O=C(Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)OC[C@H](O)CO 13986586 IRVKRNZTIYCKPW-DWXRJYCRSA-N 488.500 2.314 0 1 JEAF CCOC(=O)C1=NO[C@]2(C(=O)COC(C)=O)[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 26000269 ZZPCDZSJWLHGLH-ONXBQNKBSA-N 499.560 2.312 0 1 JEAF CN(C(=O)[C@H]1CCc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 28530454 YBAZUMJZTZPERU-QZNHQXDQSA-N 473.595 2.018 0 1 JEAF COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 38575818 OUKMTJXIZGCDBO-VFDWWEJVSA-N 472.538 2.223 0 1 JEAF CCNc1nc(N2CCN(C(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12 82118408 GEKYCKQFHPRXPV-UHFFFAOYSA-N 462.514 2.313 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC 82236081 WUMOKRQPQRWJGP-WEYGHZABSA-N 458.603 2.421 0 1 JEAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889089 STJDJGWFCLPLNX-LDQXTDLNSA-N 491.541 2.143 0 1 JEAF CCN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175571 BZOOMFPZOKDQMD-UHFFFAOYSA-N 459.514 2.316 0 1 JEAF Nc1ncc(-c2cccc(-c3cnn(CCO)c3)c2)nc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 101503637 BMUGJYGPSTUENR-BOEHXCQWSA-N 474.565 2.251 0 1 JEAF CC(=O)c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)cc1 169294727 DOBQJQQLAUYHGA-SKKIHZEESA-N 460.596 2.488 0 1 JEAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1 169324896 ZBSURXIIEJERBJ-LQIXTDOUSA-N 474.414 2.217 0 1 JEAF COc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cn1 586937737 TWHXQHWIRAEQCB-INIZCTEOSA-N 468.539 2.081 0 1 JEAF O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cc(Br)cnc2Br)c1O 587939830 JTQDUQXHPCPGEL-UHFFFAOYSA-N 450.039 2.063 0 1 JEAF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13c1ccsc1CCN3C(N)=O)N2C 962713948 QAMOKEZNSLNCAF-VLBPEIEJSA-N 478.615 2.383 0 1 JEAF C[C@]1(c2cccc(S(=O)(=O)N3CCNCC3)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962732143 XIRLSRSTLUNSEA-PZJWPPBQSA-N 467.513 2.190 0 1 JEAF Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(F)c1F 1857578732 MESJYZUFOOMTIY-OAHLLOKOSA-N 466.462 2.087 0 1 JEAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1 1857598234 FATAPRQFXGZRGG-UHFFFAOYSA-N 475.386 2.459 0 1 JEAF COC(=O)[C@H]1C[C@H]2C(c3cn(B(O)O)c4ccc(OC)cc34)=C[C@H]1C(=O)N2Cc1ccccc1 2356449452 MREUPKFEVQNZMX-QTEQDKRBSA-N 460.295 2.071 0 1 JEAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c([C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)cn(C)c2=O)CC=C1C 2356753120 UTZTYDYZCJIRLN-RRIGTXOQSA-N 491.625 2.427 0 1 JEAF CCCCCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O 2356774253 TZMOXXWJZYCSER-BDOCBTIHSA-N 478.538 2.194 0 1 JEAF CO[C@]1(c2cnc(O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@H](O)[C@@H](O)[C@H]1O 2356797840 ONECZFKUWUBNAO-KUOQXNELSA-N 461.555 2.268 0 1 JEAF COc1ccccc1N1CCN(C(=O)[C@@H]2O[C@H](CCN(C)CCc3ccccn3)CC[C@H]2O)CC1 2356866662 VOFKBSWOQUCNSG-GGBSJPMNSA-N 482.625 2.212 0 1 JEAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)N3CCOCC3)ccc1O2 768113 ISWIQIRQXHFWAO-IRLDBZIGSA-N 457.571 2.132 0 1 JEAF CC(=O)NCCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4260540 YWUNZTBWUWLUMY-IGDHQNPBSA-N 486.638 2.263 0 1 JEAF biogenic C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc3[nH]cnc23)C1 66104087 ZKJPWJYKCZZDMZ-LJQANCHMSA-N 489.584 2.073 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OC[C@H]1CCCN1C 82071248 YZPNTWKLARTLGL-YLJYHZDGSA-N 474.583 2.213 0 1 JEAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs1 82071286 DSIBYRLFWJSXRN-SFHVURJKSA-N 494.639 2.239 0 1 JEAF COc1cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(NC[C@H](C)O)c2cc1OC 82128856 UATYERFLFSISJT-INIZCTEOSA-N 481.553 2.491 0 1 JEAF CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95834672 GOTBAIXNEHVFNA-MSQSPTIYSA-N 485.647 2.073 0 1 JEAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F 95879558 QMCHXIHBKUSAHC-MWRLGJARSA-N 484.505 2.092 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1 95899475 OULIBHROKCSRNC-PYTYSOFPSA-N 474.517 2.430 0 1 JEAF Cc1ncc(COP(=O)(O)O)c(CNc2cc3cn(-c4ccccc4)nc3n(O)c2=O)c1O 98207829 FBCNGBFCTRTRCW-UHFFFAOYSA-N 473.382 2.055 0 1 JEAF in-vitro COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5[C@@H](O)C4=O)cc3[C@H]2CO)ccc1O 169715554 MUKQBXKBYBEXHP-ZDIMEGDRSA-N 482.441 2.463 0 1 JEAF Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2S(C)(=O)=O)c(Cl)c1Cl 224157245 IHSUAWFTTKSVJA-SCZZXKLOSA-N 481.383 2.207 0 1 JEAF COc1cc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC 299830683 XYDBICIYKIUHOS-UHFFFAOYSA-N 459.459 2.344 0 1 JEAF CC(C)C[C@@H]1C(=O)N(CCC(=O)C(=O)N[C@H](Cc2ccccc2)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473199354 ZCKIVRTUYJBQNC-QZNHQXDQSA-N 494.544 2.278 0 1 JEAF CC1=C(c2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@H]5CCCO5)cc4)nc3c2)NNC(=O)C1 586945703 AJQHYFVZZYQSNN-QGZVFWFLSA-N 467.551 2.443 0 1 JEAF Cc1c(F)ccc2c1[C@](C)(Cn1ncc(N3CCOCC3)c(Br)c1=O)NCC2 962142044 DSHARNHZVKOQAP-FQEVSTJZSA-N 451.340 2.351 0 1 JEAF CCOC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963547310 BCJMEHJRSVDUNT-BXKMTCNYSA-N 451.479 2.159 0 1 JEAF CNc1cc(=Nc2cccn(-c3ccc(C(C)(C)O)cc3)c2=O)[nH]n2c(C(=O)NC3CC3)cnc12 1857534424 FKURSURYDXYTQC-UHFFFAOYSA-N 473.537 2.207 0 1 JEAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@H]2CC[C@@]3(O)[C@@H](C[C@@H]4OC(=O)C(C)=C4[C@H]3O)[C@]12C 2356456289 YGBRRZUVVJINOK-HDUTTZPLSA-N 450.528 2.050 0 1 JEAF COc1cc(CCCO[C@@H]2C[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 2356522839 VQAALSWNEMBLIX-XDJYRAHMSA-N 486.517 2.250 0 1 JEAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 61947808 LIDWFCLAMCLFLQ-SMASLZHESA-N 470.526 2.499 0 3 JEAF O=C(O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)c1ccc(O)cc1 15969710 QSBFLXGGQNUKMX-RTWAWAEBSA-N 459.458 2.121 0 1 JEAF biogenic CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 29328266 YRFIFTHRGXXMRL-PMVMPFDFSA-N 462.550 2.217 0 1 JEAF N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1 29391667 HMBAZAWAYQBQCT-DNQXCXABSA-N 487.604 2.416 0 1 JEAF CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O 82236051 CGKQTNWRCHLAAY-WMZHIEFXSA-N 458.603 2.423 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2ncc(Br)cc2C1=O 95664251 CWMFTVODVDRRIA-ZRGWGRIASA-N 470.408 2.423 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)NC[C@@H]1C 95693005 BGDCTPQGAPJUMB-GDZNZVCISA-N 467.510 2.084 0 1 JEAF COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)Cc4ccccn4)[C@H](CO)O3)nn2)cc1 95905834 GHSXZBOEMXWJDG-FUDKSRODSA-N 451.527 2.006 0 1 JEAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccc(F)cc1 95906889 QKEQWTHXUGDKGE-RLLQIKCJSA-N 470.950 2.486 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3ccncc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1 169699475 JUVHLMKQQBTIQX-JTQLQIEISA-N 466.493 2.475 0 1 JEAF CO[C@@]1(C)C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cncc4F)sc3N)cnn2C)C1 169699488 LFCBFVWYQIEPJT-FIKIJFGZSA-N 492.556 2.384 0 1 JEAF COc1cc(C)cc2cc(-c3c(COCCN)c(CN4CCNCC4)n4ncnc(N)c34)sc12 220094645 JEYPNCLDZGLRAU-UHFFFAOYSA-N 481.626 2.391 0 1 JEAF Cn1nccc1CS(=O)(=O)Cc1nc2c(I)cnc(Cl)c2[nH]1 586923567 QKTQYZIGPNVJLC-UHFFFAOYSA-N 451.677 2.064 0 1 JEAF Cc1cnc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 587045430 INBWQTIENKXGBC-XPYUAMARSA-N 459.620 2.278 0 1 JEAF CCCCCOc1cc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2cc1Br 587221032 UJXXTGNBIOVNHK-OLZOCXBDSA-N 499.362 2.198 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)cc4CC)C[C@@H]3CO2)c1C 1772607965 VNQWSZVTERTENI-KNQAVFIVSA-N 490.543 2.445 0 1 JEAF COC(=O)C1=C(CN2CCOCC2)NC(c2ccc(OC)cn2)=N[C@]1(C)c1ccc(F)cc1 1857620588 PFYVVLRIUXXANH-XMMPIXPASA-N 454.502 2.254 0 1 JEAF C[C@@H](CCC(=O)NCCO)[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 2356870187 XOFWBALXPOHHAW-WPCVMUTISA-N 451.648 2.473 0 1 JEAF CN1CCC=C(c2nsnc2OCCOCCOc2nsnc2C2=CCCN(C)C2)C1 13471095 HNWCHNFPEDKCFF-UHFFFAOYSA-N 464.617 2.302 0 1 JEAF O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]1 13673319 IHWNCZRHSNSIGL-NLWGTHIKSA-N 460.379 2.468 0 1 JEAF CCC[C@H](C(=O)NCC1CCCCC1)N1C(=O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 28523537 HNZQJVRORUVAMK-BDTNDASRSA-N 471.598 2.353 0 1 JEAF O=C(CN1CCC[C@H]1CO)Nc1ccc(Cc2ccc(NC(=O)CN3CCC[C@H]3CO)cc2)cc1 66077020 FGOILWGIAFBMCY-DQEYMECFSA-N 480.609 2.068 0 1 JEAF COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143842 GUSKLZFXOHINMD-HNNXBMFYSA-N 469.542 2.011 0 1 JEAF O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1)CC3)N1CCOCC1 82201265 NUIPJQHLVDKNMD-UHFFFAOYSA-N 493.539 2.189 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)C 95755207 VCRKNKMPQDEVAF-YGKZAACZSA-N 493.601 2.337 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 95771675 IRAGYFZHYSRSKH-PBFPGSCMSA-N 454.365 2.323 0 1 JEAF COc1cccc(CN2CC3(C2)CN(S(C)(=O)=O)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)c1 95867769 SIEBHIUQHNGFMH-OAQYLSRUSA-N 471.579 2.247 0 1 JEAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2)NC1CCCCC1 95899276 AFUKQJQFZUDXJJ-USHXRURQSA-N 473.570 2.384 0 1 JEAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95906812 JSPWRBGXHXNQEZ-XPWALMASSA-N 470.595 2.454 0 1 JEAF COC(=O)NC[C@@H](O)CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 101531629 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CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 587039078 PGFAGPZIUGPKHK-UHFFFAOYSA-N 466.545 2.449 0 1 JEAF C[C@@]1(c2ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587529966 AKOIGWAOVIGLRZ-CYFREDJKSA-N 486.546 2.053 0 1 JEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)O 587843735 KDKQZTQVSLGZER-XVWMFJGMSA-N 469.332 2.453 0 1 JEAF CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(C)(C)C)c(Cl)s3)CC2)C1 653697138 WPVQFUBOEQWRLX-CQSZACIVSA-N 457.044 2.452 0 1 JEAF CC(=O)c1ccc(-n2cc([C@]3([C@H](C)n4cncn4)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)nn2)cc1 963521820 CINSPZRZSZGYSX-WZSOFCAESA-N 487.520 2.179 0 1 JEAF [C-]#[N+]c1c(Cl)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C 1772600391 GFTNFPJKIZQGOU-FXAWDEMLSA-N 478.944 2.397 0 1 JEAF CC1(C)N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@@H]2n3c(nc4ccccc4c3=O)C(=O)C(C)(C)[C@@]2(O)O1 2356582730 VBTGWAOZXDRMKD-RISCIWBRSA-N 486.528 2.219 0 1 JEAF O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)C1 2356639191 HSTCDGSPTYQRTA-ALGQRKQJSA-N 488.679 2.018 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3cccnc3c2)OCc2cnnn2CCCC1=O 61946095 OLIWWUKSUJJEPA-RNHFSVANSA-N 480.613 2.483 0 3 JEAF CCN1[C@@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCN1CCCCC1 95881169 UOFZVSLKDCTBKN-VHCQPULKSA-N 494.636 2.110 0 3 JEAF COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)CNC(C)=O 1550373 UTPRHEIGNOUYIO-UHFFFAOYSA-N 467.372 2.266 0 1 JEAF CC[C@@]1(OC(=O)[C@H](N)CCCCN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 3594222 SFGGBQIDQABUSH-BCHFMIIMSA-N 476.533 2.087 0 1 JEAF CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 13762513 ARQVSCNROQWZDA-ULQDDVLXSA-N 470.492 2.099 0 1 JEAF O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(CCCc2ccccc2)CC1 28705214 UVYJDXYASYNOKN-UHFFFAOYSA-N 452.580 2.290 0 1 JEAF N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F 28959161 ASFYIXILCUZSMU-MLGOLLRUSA-N 487.408 2.454 0 1 JEAF COc1cc(NC(=O)c2cccc(NC(=N)N)c2)ccc1C[C@H](NC(=O)OC(C)C)C(=O)O 29247013 SMMNOJYHMMCWQP-KRWDZBQOSA-N 457.487 2.383 0 1 JEAF CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O 29397205 UQMKZWIHMVSMKL-VWUIQGKGSA-N 495.507 2.058 0 1 JEAF C1CCN([C@H]2O[C@H]3[C@H](CO[C@@H]3N3CCCCC3)O[C@H]2O[C@@H]2CCO[C@@H]2N2CCCCC2)CC1 31658475 GEIVMATTYGLBGB-YJPMIQFKSA-N 465.635 2.368 0 1 JEAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccs1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49032152 KOSBHYDSMDSZBZ-SAJUPQAESA-N 453.524 2.087 0 1 JEAF O=C(O)Cn1nc2n(Cc3ccc(Br)cc3Cl)c3ccccc3n2c(=O)c1=O 49055132 DDPNZYVGANMXOD-UHFFFAOYSA-N 463.675 2.360 0 1 JEAF CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82236852 BIZFZRYBIKPGTK-PMACEKPBSA-N 497.061 2.329 0 1 JEAF C[C@@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95677440 UDMIDSQAUXVXMN-YHFKFMBFSA-N 453.495 2.489 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95687914 RZHOBMBJAVRNAN-CKJXQJPGSA-N 481.615 2.191 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95708850 CVOJZWJLKSSQHO-GSHUGGBRSA-N 471.554 2.082 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O 95772360 IGNUTXCLUNILCJ-GUXCAODWSA-N 481.640 2.260 0 1 JEAF O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCN[C@@H](C(F)(F)F)CC2)cc1 96271677 ORDWPEHFKJXJKD-QGZVFWFLSA-N 457.478 2.318 0 1 JEAF O=C(c1ccncc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 148934928 NDRPSXBMKXDZFX-UHFFFAOYSA-N 475.524 2.372 0 1 JEAF C[C@H]1CCC[C@H](NC(=O)[C@H](CC2CCCCC2)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C1 201001543 NMIJCOOOMNGWHA-LEAZDLGRSA-N 474.668 2.027 0 1 JEAF O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc(/C=C2/SC(=O)NC2=O)cc1Br 1857616664 CXKCTYWAQUUMQZ-WXLQGSQKSA-N 457.283 2.420 0 1 JEAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2Cc2ccc(C(F)(F)F)cc2)N1C 2356815646 CUAUWJNSGUNOTL-BESBDSHLSA-N 496.574 2.496 0 1 JEAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3ccc(F)c(Cl)c3)CN12)NCc1ccc(F)cc1 2356855332 RCGFOPRFYCKAFW-WAOWUJCRSA-N 490.938 2.386 0 1 JEAF Nc1ncc2c(n1)CC[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2 13488033 KVDQASRECVBUAF-YZXAJQSBSA-N 498.631 2.430 0 1 JEAF N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNC(=O)[C@H](N)Cc1ccc(O)cc1 26960668 GVQANTPXHISKAG-PSWAGMNNSA-N 470.614 2.111 0 1 JEAF CN(CC(N)=O)Cc1nc(-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)no1 84596919 UTSDQCKNZDPUEB-UHFFFAOYSA-N 465.963 2.087 0 1 JEAF C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1cccc(OCC2CC2)c1 95563578 JQFOZODSYNNKKM-MRXNPFEDSA-N 455.536 2.413 0 1 JEAF C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)c1ccccc1 95677438 UDMIDSQAUXVXMN-HCBXPFHNSA-N 453.495 2.489 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)C 95713158 NBPNLWAXNLIDBT-PNLZDCPESA-N 454.571 2.232 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1 95734845 YNLPQPKWJFYZTR-FIKGOQFSSA-N 461.584 2.169 0 1 JEAF COC(=O)c1ccc(CN2CC(=O)N3[C@@H](CO)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95871579 DLNRXCNZCYEQJO-IRFCIJBXSA-N 459.340 2.407 0 1 JEAF COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)C4CCCC4)[C@@H]32)c1 95879021 ZPRRAXLWHFJMLH-ZQRMPTRQSA-N 479.577 2.293 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 95901292 ZWHBHJFNFQTCTN-VUHNXCBZSA-N 474.517 2.430 0 1 JEAF Cc1cc(C)c(S(=O)(=O)NC[C@@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(C)c1 100647056 IPZUHYXCVPMHRF-UECWXEIQSA-N 452.532 2.403 0 1 JEAF CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc4ncn(CC(=O)O)c4c3)CC2)cc1 115250105 GYVLMJRDBQREPK-UHFFFAOYSA-N 458.540 2.419 0 1 JEAF COc1cc(=O)oc(/C=C/C=C/C=C\[C@@H]2O[C@]3(C)[C@@H](OC(C)=O)[C@@](C)(O[C@@H]3[C@@H](C)O)[C@H]2O)c1C 238785849 UKPVUEBWITXZRF-MAEPLJGVSA-N 476.522 2.071 0 1 JEAF 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CS[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 142359402 GSFKYLKIWBEFHC-CRSSMBPESA-N 454.928 2.251 0 1 JEAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2(O)COC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 225258279 FVLAMDMAFGGDDC-UHFFFAOYSA-N 494.585 2.319 0 1 JEAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299876572 FXRLQBVNCFQLIE-PAXLWEDBSA-N 466.450 2.200 0 1 JEAF CN1CCC(n2ncc3ccc(OCC(=O)NC[C@@H](O)CN4CCc5ccccc5C4)cc32)CC1 1772645536 NVHDTCSUVANCLV-XMMPIXPASA-N 477.609 2.217 0 1 JEAF C[C@H]1COCCN1c1nc(-c2c[nH]c(=N)cc2C(F)(F)F)cc(C(C)(C)S(C)(=O)=O)n1 1857642145 PGYVMEMTDZQPKR-NSHDSACASA-N 459.494 2.475 0 1 JEAF C[C@@H](N)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C 2356501028 LBBNRFISSBZUDC-HIZCVLNVSA-N 479.658 2.098 0 1 JEAF CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](O)C(=O)[C@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)COC(C)=O 2356600899 DCCJAEMIFRHXRF-OPVWMUIZSA-N 454.560 2.174 0 1 JEAF COc1ccc(CCN2CC(=O)N3CCc4ccc(N5CCOCC5)cc4[C@@H]3CC2=O)cc1OC 199736440 DQIFWDXDQLREBN-QHCPKHFHSA-N 479.577 2.441 0 3 JEAF CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C 3839154 XWGIZMOOTLOFBG-LJQANCHMSA-N 473.581 2.387 0 1 JEAF CC(C)C[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1 29127695 BQDWRPGXODFDQQ-BULFRSBZSA-N 481.659 2.023 0 1 JEAF CC(=O)Oc1cccc2ccc(O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc12 40917279 ZCPUXNHLTHXAMM-ACESQOTJSA-N 460.435 2.295 0 1 JEAF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(-n3cnnn3)cc2)cn1 68250895 NCESSPIKSFVRMR-MRXNPFEDSA-N 452.519 2.477 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O3)cc1 95730653 LXUHOAUTESRKLV-DNVFCKCGSA-N 468.598 2.297 0 1 JEAF O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1F 95880885 AOPLJYGBMSRFEC-IBOXJRJNSA-N 473.548 2.435 0 1 JEAF CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1cc3ccccc3cn1)c(=O)n2C 114084046 FGTKMQSYRXSEMR-FQEVSTJZSA-N 473.581 2.387 0 1 JEAF Cc1nnc(COc2ccc(NS(=O)(=O)CCc3ccc(Cl)cc3)c(S(N)(=O)=O)c2)o1 144078474 MKFMGQFLXZONSO-UHFFFAOYSA-N 486.959 2.242 0 1 JEAF CC(=O)C/C=C/NC(=O)CN1C(=O)[C@@H](CN2CCOCC2)N=C(c2ccccc2)c2ccccc21 169726180 DPPUZEMWPKEFAH-ZCHVWDMZSA-N 474.561 2.180 0 1 JEAF COC(=O)[C@]12[C@H]3[C@H]4[C@]5(C(=O)OC)[C@@H]([C@@H]1[C@]35C(=O)N(C(C)C)C(C)C)[C@@]42C(=O)N(C(C)C)C(C)C 254080448 VROYESPOQMBPCW-QSEUMRDVSA-N 474.598 2.102 0 1 JEAF CN(C)CCOc1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1 587185054 IDLURODADJBJKT-UHFFFAOYSA-N 455.256 2.056 0 1 JEAF Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)cc1F 653790915 DWWBKSGFFWNSFX-PULRJNIHSA-N 465.591 2.330 0 1 JEAF COc1cc2c(cc1OC)[C@](CN1CCNCC1)(c1ccc3c(c1)NC(=O)CO3)N(C)[C@H](C)C2 962618168 CZXMZGOFADLRNJ-QUGAMOGWSA-N 466.582 2.060 0 1 JEAF C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@]2(CCc3c(C(N)=O)cccc32)C1=O 1857637677 WOMWECZHMHKRLO-DXPJPUQTSA-N 460.534 2.306 0 1 JEAF O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1 1857756074 DYPAUGDXNDQNJI-UHFFFAOYSA-N 468.529 2.412 0 1 JEAF C[C@H](C=CC[C@@](C)(O)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356307187 OOSGMZVANFVKDJ-KEGAVUMVSA-N 466.659 2.388 0 1 JEAF CC[C@H](C)[C@H](C(=O)O[C@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)C(C)C)N(C)C(=O)[C@@H](O)C(C)C 2356718412 VDOZOEVUMVAFKG-OYSTVDSJSA-N 458.596 2.012 0 1 JEAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@@H]2[C@@H]1C 2356818850 DXCGRAGUTLHCFR-UIVXYCFUSA-N 451.652 2.179 0 1 JEAF Cc1cccc(CN2CCC(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1 6577091 JFQVJBCGULKOJJ-NRFANRHFSA-N 459.616 2.147 0 3 JEAF aggregator CCOC(=O)N1CCC(NC(=O)C2=CNN3C2=N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)CC1 104012943 LODFHVOMGDPCOS-ZBFHGGJFSA-N 455.437 2.495 0 3 JEAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)CCCCN)CC2)CC1 13439987 QULCWFARQJYIIV-UHFFFAOYSA-N 480.053 2.493 0 1 JEAF O=CN(O)[C@@H](COCCO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 13471942 LEFXWKHWSSYLEF-AWEZNQCLSA-N 479.429 2.376 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OC[C@@H]1CCCN1C 82071222 ONUVJJPCSJSNCI-AZUAARDMSA-N 474.583 2.213 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C 95691855 PYPATSURXBWVGX-IXFSTUDKSA-N 497.658 2.291 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O 95716734 FUZZVCGWGOUNFO-IMWIBFENSA-N 497.621 2.439 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O3)cc1 95730444 LXUHOAUTESRKLV-SFYKDHMMSA-N 468.598 2.297 0 1 JEAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@H]34)cc2)cc1 95797523 BYJYQWVFWAZTPN-OYRHQHFDSA-N 461.562 2.353 0 1 JEAF CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCc1ccccc1 149779726 OZBXCCDKCKKOJT-NRFANRHFSA-N 488.677 2.205 0 1 JEAF CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=C[C@H](O)[C@@H](O)CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 253664951 JIGPCDTWTJZFFF-HFIVCPBUSA-N 455.573 2.025 0 1 JEAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)C[C@@H]1CCCO1 961955863 WZPBQPPIWZHUJE-YQNORIIPSA-N 479.577 2.163 0 1 JEAF COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@@H]4[C@](C)(O)C5=CC(=O)OC(C)(C)C5=CC[C@@]41C)[C@@H]32 2356334185 AVSVGIXGBAHHHO-KGHWIRNZSA-N 488.533 2.008 0 1 JEAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CC(=O)N(C)C 13745916 XPCJTQWBQHOTOA-LHHMISFZSA-N 456.324 2.489 0 1 JEAF CN(C)S(=O)(=O)c1ccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)cc1 16954719 TVMVTBFTXGRIDL-UHFFFAOYSA-N 464.979 2.355 0 1 JEAF COc1cc(OC[C@H](O)CN2CCN(c3ccccc3OC(C)=O)CC2)cc(OC)c1OC 26744554 LXDGRRUADZDFHQ-GOSISDBHSA-N 460.527 2.200 0 1 JEAF CCOC(=O)c1c[nH]c2ccc([C@]3(CCC(=O)N[C@@H](C)CC)CCC(=O)NC3=O)cc2c1=O 28254277 WDIZBOBNRXIRBQ-BSEYFRJRSA-N 455.511 2.074 0 1 JEAF COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccn2)[C@@H]1c1ccccn1 28970802 LSXZEGDSRUFERY-YSFYHYPLSA-N 460.490 2.317 0 1 JEAF O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H]([C@H](O)CO)CCn1cc2c2c(F)cccc21 40764355 OXTPMQUSFXXOCZ-YADHBBJMSA-N 489.503 2.444 0 1 JEAF Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 45506339 KVBZUTNKUVNMNN-INIZCTEOSA-N 472.523 2.180 0 1 JEAF in-vitro OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 49037722 KIWLHMCENZSFQB-ZQGJOIPISA-N 460.889 2.042 0 1 JEAF CN1CCN(CCCNC(=O)[C@H]2CCCN2C(=O)c2csc(Nc3ccccc3)n2)CC1 82085427 FTIDGUVUPGTYGF-HXUWFJFHSA-N 456.616 2.245 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95680018 ZBKXUIIYIQCENI-MFEFFIJZSA-N 475.586 2.404 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(Cl)cc1 95886860 KLOUJDPVGPBPRV-YSFYHYPLSA-N 473.957 2.191 0 1 JEAF COC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900576 KRPAMDJISYPLOJ-QTRJSKNGSA-N 451.472 2.184 0 1 JEAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO)c1cccc(F)c1 95905723 VTPITZMOCDRNKM-SXLOBPIMSA-N 470.950 2.486 0 1 JEAF CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)[C@@H]12 169370690 UQSHHWKIQCOPBU-QQTDTGCISA-N 482.581 2.044 0 1 JEAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 299859091 HLHAFTISHRHDPF-PFHKOEEOSA-N 496.290 2.014 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C(=O)O)cc4[nH]3)cccc12 586935181 KCPMFKCAWZNRIR-SFHVURJKSA-N 481.534 2.375 0 1 JEAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCN2CCOCC2)[C@H](C)C(=O)N3C)cc1 1857749141 UEHHJZLMJXSPFR-GOSISDBHSA-N 458.584 2.299 0 1 JEAF CC[C@]1(C)Oc2ccc(cc2)C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@H]1CCCN1C 2356516461 YTDXJCOYNQNAIP-MSZDEVHKSA-N 470.614 2.445 0 1 JEAF O=C(NCC(=O)N(C[C@H]1CCCO1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 6548618 BKUOGPOVSUYCLB-DENIHFKCSA-N 454.527 2.212 0 3 JEAF CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Br)cc1)N1C(=O)c3ccccc3NC(=O)[C@@H]21 12726469 HYYHODKRYDPTKA-YYIAUSFCSA-N 454.280 2.198 0 3 JEAF COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2C)cc1 755947 NXBUGNUAILXUQA-DVECYGJZSA-N 494.592 2.285 0 1 JEAF O=C(O)C[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1 13441536 UFJUFUWNIIBKKK-QGZVFWFLSA-N 465.466 2.058 0 1 JEAF NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC12C[C@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 13602849 JFGDLHCIZTUNQF-AXQIJYSBSA-N 486.613 2.292 0 1 JEAF O=S(=O)(NS(=O)(=O)N1CCc2cccc(Cl)c2C1)N1CCc2cccc(Cl)c2C1 28244154 UIDWNHNKSJQCFK-UHFFFAOYSA-N 476.407 2.489 0 1 JEAF C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cnc23)C1 66099697 UDACCZAUJRUDES-GOSISDBHSA-N 461.574 2.437 0 1 JEAF COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143890 PLWJDIVCUPTYPW-OAHLLOKOSA-N 469.542 2.107 0 1 JEAF CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82165494 NSIDQBUIBWOVMZ-UNMCSNQZSA-N 490.670 2.292 0 1 JEAF CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 82165497 NSIDQBUIBWOVMZ-RBBKRZOGSA-N 490.670 2.292 0 1 JEAF CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82235383 VHEWHHYMKXLDGW-RTWAWAEBSA-N 476.643 2.066 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)c2ccncc2)CC1 95796627 ZQHFVYJIDWKTHE-HXUWFJFHSA-N 484.578 2.054 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O 95825209 VCRKNKMPQDEVAF-SAHWJRBASA-N 493.601 2.337 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95886471 ZUVDOMVQNVGOKA-SMOSDQRPSA-N 461.386 2.255 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 95904954 GERYXZIEJZQLIE-BSIFCXSSSA-N 481.546 2.233 0 1 JEAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 96908270 CLNZRUHMYVMUAU-NQCCKZIPSA-N 468.675 2.468 0 1 JEAF CC(C)(NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 148628691 DDURVLNTFPEBCL-OAPRPUCWSA-N 453.992 2.193 0 1 JEAF COc1ccc(CNC(=O)NC2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1 299822495 AROMBTSKYCTPLO-UHFFFAOYSA-N 465.554 2.378 0 1 JEAF CC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)[nH]c1=N 1857603832 PYUFGBZDDZADRT-UHFFFAOYSA-N 451.466 2.447 0 1 JEAF COCCNC(=O)[C@H]1CCC[C@@H](NC(=O)c2c(-c3ccccc3)noc2C)CN(C)C(=O)C1 2356298952 LWEDTMNKKNAZPO-RBUKOAKNSA-N 456.543 2.160 0 1 JEAF C[C@@]1(O)CC(=O)c2c(O)cc(O)cc2[C@H]1C(=O)c1c(O)cc(O)cc1Cc1cc(O)cc(=O)o1 15117438 PYINYXFTPHYGBF-LADGPHEKSA-N 468.414 2.063 0 1 JEAF biogenic O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1 26488675 SEUZUJAHDYTJMN-UHFFFAOYSA-N 457.552 2.205 0 1 JEAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccnc1 27332198 LKJAJQNXOPUHBI-NHCUHLMSSA-N 485.585 2.194 0 1 JEAF COC(=O)CCCNC(=O)[C@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)CC(C)(C)C 33604627 LSMHPKGCXRCICK-GHTZIAJQSA-N 476.574 2.292 0 1 JEAF biogenic CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCc1ccccc1N 82070977 MOKWKPRXYNDZDR-OAQYLSRUSA-N 481.578 2.474 0 1 JEAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C 82236919 FHNUSXJCHWGQFL-KXBFYZLASA-N 450.967 2.130 0 1 JEAF CNC[C@@H]1Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95708601 JUUXNAQYRKADDB-JLHGSKIFSA-N 475.611 2.043 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H]4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CC)c1=O 115140097 WQMYRNFZGIEUNQ-INIZCTEOSA-N 491.552 2.241 0 1 JEAF CC(C)(C)OC(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)Nc1cccc(O)c1 222979113 WJXQOQJFJMKGJJ-INIZCTEOSA-N 468.576 2.333 0 1 JEAF Nc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cn1 586943112 OPIKIKYDUMSCAM-UHFFFAOYSA-N 475.166 2.586 0 1 JEAF COC(=O)c1cc2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c2cc1OC 587179635 CZGXTBKUSCEYDL-UHFFFAOYSA-N 456.196 2.061 0 1 JEAF CCOC(=O)Cc1ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1 587180162 DEGYQOIUXSMLJI-UHFFFAOYSA-N 454.224 2.372 0 1 JEAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(O)nc(N)nc3[nH]2)cc1 587953132 FCZYDZODFNHIAO-IRXDYDNUSA-N 491.460 2.466 0 1 JEAF CC(C)(C)OC(=O)N1CC2(C1)[C@]1(CCS2(=O)=O)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962717611 VDCWHBPEDRQPCH-FOIQADDNSA-N 474.501 2.336 0 1 JEAF C[C@@]1(c2ccc(S(=O)(=O)N3CCNCC3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760178 DLQPORTWZIAUJW-CTNGQTDRSA-N 467.513 2.190 0 1 JEAF CCCCCOC(=O)[C@H](CCSC)N[P@]1(=O)CO[C@H](Cn2cnc3c(N)ncnc32)CO1 1857655429 SSKFENGTPRDXEM-GXKTYZIESA-N 486.535 2.419 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 2356290107 JQVBYFWNEOFXHP-GJSASXELSA-N 480.430 2.218 0 1 JEAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2)C(=O)[C@H]2C[C@H](O)CN23)c2ccccc12 2356291183 NGTRQOKZXAUMOZ-XUZZJYLKSA-N 471.557 2.407 0 1 JEAF CC(=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@H]1O)CC[C@@H](O)C(C)(C)O 2356428875 ARJSGSALIJXTLS-OTPAQWSUSA-N 463.571 2.033 0 1 JEAF CC1(C)C=Cc2c(ccc3c2N[C@]24N5C(=O)[C@@H]6CCCN6C(=O)[C@@H]5C[C@]32O[C@@H](CO)C4(C)C)O1 2356821696 GDPYDDDGSDRKSQ-WOGTYJJJSA-N 465.550 2.211 0 1 JEAF COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(-n4cnnn4)cc2)CCO3)CC1 12029740 SYRGMXCJAGSADR-UHFFFAOYSA-N 476.537 2.082 0 1 JEAF NCCC[C@@H](NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2C(F)(F)F)cc1)C(=O)O 27406302 JZBLZTRTDODFAU-OAHLLOKOSA-N 492.458 2.058 0 1 JEAF CCCCNC(=O)[C@H](c1ccccc1)N1C(=O)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 28523943 PSIRPKZLHLWRBQ-XJUOHMSHSA-N 465.550 2.145 0 1 JEAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(Cl)c1 39036879 KGHLLVUWZFSJMY-KZBKBXAESA-N 499.844 2.307 0 1 JEAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)NCCCN2CCN(C)CC2)cs1 82076497 VAMXNSVIWAZFEE-UHFFFAOYSA-N 459.616 2.035 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198680 QCPSLIOEIRMPDS-BHDDXSALSA-N 461.603 2.068 0 1 JEAF NC(=O)Nc1cc(-c2ccc(CN3CCOCC3)c(F)c2)sc1C(=O)N[C@H]1CCCNC1 95568250 MENJOVXOMFLMQL-INIZCTEOSA-N 461.563 2.359 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95688790 OXKAOHVNWAVCBO-MCFFVMPBSA-N 469.542 2.081 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95690502 UPGINRWREGYSMW-PMAPCBKXSA-N 498.580 2.313 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95730273 PQYRKZJHUJLFNK-QYWGDWMGSA-N 459.518 2.213 0 1 JEAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cncnc1 95879645 CDPCGSCOLSGWHX-MNPDLOSFSA-N 489.551 2.134 0 1 JEAF C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95900852 DDTMCUFVLBWJID-DFJAKQEMSA-N 467.566 2.449 0 1 JEAF CC(C)CCN1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)[C@@H]1C(C)(C)C 169722437 IJEVMRAZROWVMS-AZUAARDMSA-N 497.639 2.406 0 1 JEAF COc1ccc2ncc(=O)n(CCN3CCO[C@H](CNCc4ccc(C(F)(F)F)cc4F)C3)c2n1 230564667 RHBPEFAGJPSBPR-QGZVFWFLSA-N 495.477 2.449 0 1 JEAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 299883077 QTUYZOCZBFYDME-AQKFKSFVSA-N 472.538 2.009 0 1 JEAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2nnccc12 473228785 MHYHBHLMGRPZEZ-WQVCFCJDSA-N 483.326 2.420 0 1 JEAF COC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2n1 586938199 OVAKPACOSRWLEF-GOSISDBHSA-N 459.528 2.056 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587217852 DVGOAKNKWSDYCS-SFYZADRCSA-N 497.224 2.048 0 1 JEAF COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1 1857644906 MVRZYUFICDYWBI-UHFFFAOYSA-N 480.565 2.281 0 1 JEAF C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C 2356467667 ZFFFJLDTCLJDHL-GFZBIEFLSA-N 496.641 2.304 0 1 JEAF COC(=O)[C@]1(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C[C@H]2CN(C(C)=O)[C@@H]1CC2=O 6004794 CCBTYXINQAJPRZ-QRJOEMBSSA-N 480.542 2.499 0 1 JEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(C)c(Cl)nn4)CC3)c(F)c2)C(=O)O1 11525356 LZFCIAKHUMOCEU-INIZCTEOSA-N 462.913 2.365 0 1 JEAF O=C(O)C[C@@](O)(CSCCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)O 13758215 VWUJUDPNIQGABH-OAHLLOKOSA-N 460.357 2.076 0 1 JEAF Cn1cnc2c1c(=O)n(CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)c(=O)n2C 22892702 DXMSHQCGQMDTEZ-UHFFFAOYSA-N 472.593 2.231 0 1 JEAF CC(C)(C)CC(=O)N[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)CC(C)(C)C)C1 25168065 INSAHKXWEYWWHM-AABGKKOBSA-N 472.630 2.157 0 1 JEAF biogenic CS(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCCC[C@@H]2NC[C@@H](O)COc2ccccc2)cc1 26734713 JSKILVOQWJCNKB-HJNYFJLDSA-N 461.584 2.129 0 1 JEAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccc(Cl)c1 95570918 KSHGYKMGUCEKKM-SCWSEQNSSA-N 477.974 2.271 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(F)cc1 95885035 NCTKGAFXJZHGHT-PJIZGREPSA-N 474.504 2.421 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cc(F)ccc3F)O[C@H](CO)[C@@H]1O2 95902100 IELDZLYSVNRCSJ-RRZHCZHMSA-N 482.505 2.037 0 1 JEAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95905650 MJSGIGXGAHBDKB-BBTUJRGHSA-N 457.458 2.067 0 1 JEAF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1 96142573 RECJGPBCNCVZPI-JTSKRJEESA-N 452.555 2.032 0 1 JEAF O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4cccnn34)cc2s1 149757465 NCUXYLOSWNSCIT-UHFFFAOYSA-N 456.557 2.339 0 1 JEAF Cc1nc(-n2ccc(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)ccc1N1CC[C@H](O)C1=O 169348909 VPFIZMDDAYIEHD-FQEVSTJZSA-N 496.955 2.130 0 1 JEAF COc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3ccccc3n1)C2 205276389 SCRGVPPDFAELOS-UHFFFAOYSA-N 454.552 2.177 0 1 JEAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@H]3COCCO3)nc1-2 586910631 RZVBRYYDEGCMKV-AWEZNQCLSA-N 460.473 2.444 0 1 JEAF CCCCOc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br 587222530 YXYXFPDFZFXFLK-NWDGAFQWSA-N 485.335 2.328 0 1 JEAF CN(C1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(F)C3)n2)C1)[C@H]1CCOC1 653685069 WCKMPQXWTDOMJH-AWEZNQCLSA-N 497.497 2.477 0 1 JEAF CCOC(=O)[C@](C)(OC(C)=O)[C@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963140938 IXFRLPBYTCOPPG-MRFFXTKBSA-N 456.517 2.490 0 1 JEAF CCc1nnc(C(CO)(CO)NC(=O)c2c(C)nc3c(OCC4CCCCC4)cccn23)o1 1772574697 MZAJTJZLUKSWIA-UHFFFAOYSA-N 457.531 2.157 0 1 JEAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C2CCCC2)C1 1772608443 VWUWOPJTEKQRPR-DEOSSOPVSA-N 450.591 2.122 0 1 JEAF O=C(NC[C@H]1COc2ccccc2O1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1 6577429 MTLXDOWVXJDSMA-ACBHZAAOSA-N 467.566 2.447 0 3 JEAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@@H]1CO)c1ccccc1 95904812 DFSAPNLXYMUBAT-YTQUADARSA-N 452.960 2.347 0 3 JEAF Cc1ccc(OC(=O)[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccsc2)cc1 11726195 DGNAUIYWRWICBR-MKSNKDDYSA-N 474.560 2.377 0 1 JEAF biogenic O=C(CCCCc1ccccc1)N[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O 13766390 PNANCYPCMNMOAG-YDOBTQPPSA-N 494.596 2.329 0 1 JEAF O=C1C[C@H](c2ccc(O)c(O)c2)c2c(O)cc3c(c2O1)C[C@@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O3 14926825 KZNUZOMKNDDOCW-YUGUOILESA-N 468.414 2.398 0 1 JEAF biogenic COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1Cl 27409620 KTAGXYUYBSTYKU-DPILOJEMSA-N 499.844 2.307 0 1 JEAF COC(=O)C[C@H](CNC(=O)c1nc2c(s1)CN(C)CC2)NC(=O)c1cc2cc(Cl)ccc2[nH]1 71317720 GPHPYSJHXVURFD-CQSZACIVSA-N 489.985 2.357 0 1 JEAF Cc1cccc(CNC(=O)[C@H]2CN(Cc3nc(-c4ccccc4)oc3C)CCS2(=O)=O)n1 71334600 ZXYMRZJJTFYWLQ-OAQYLSRUSA-N 454.552 2.269 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OC[C@@H]1CCCN1C 82071245 YZPNTWKLARTLGL-PXNSSMCTSA-N 474.583 2.213 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C 95680373 DDVNYURUVGAPIL-MFEFFIJZSA-N 495.580 2.472 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95711324 GWIXTHCSKGXARS-HMFYCAOWSA-N 455.555 2.382 0 1 JEAF CN(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O 209692812 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CN(Cc1nc2cc(F)c(F)cc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 26939703 RZMDOCONQPJDQB-SFHVURJKSA-N 457.437 2.341 0 1 JEAF CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1 82196331 HZGRCEFNNRUYDY-UHFFFAOYSA-N 486.491 2.484 0 1 JEAF CC(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 82201291 CNPPZQJIENFSGH-GOSISDBHSA-N 477.565 2.228 0 1 JEAF COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CCC(C)C)CCC[C@H]3[C@H]2[C@@H]1CO 85532499 CAFFAZCXKUEDQZ-IYJHGWSUSA-N 463.571 2.210 0 1 JEAF biogenic,in-vitro COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899262 LXXNPIFUGFIEOS-LHWDRQQYSA-N 461.559 2.288 0 1 JEAF COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 101395877 YKYMSVUMLACUMK-CVNZNLGWSA-N 481.593 2.425 0 1 JEAF O=C(c1nn(-c2ccc(CN3CC(F)C3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112943160 SFNWXIWGLMNMJM-UHFFFAOYSA-N 496.564 2.453 0 1 JEAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587221619 XBIQHOSXYMYORS-CBAPKCEASA-N 481.225 2.168 0 1 JEAF Cc1cn(CC2=C(CCC3=CCOC3=O)[C@]3(C)CC[C@@H](O)[C@@](C)(CO)[C@H]3CC2)c(=O)nc1O 653714294 VYFDHDKXWPNIFI-IKVMQTKTSA-N 458.555 2.387 0 1 JEAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)ncc3Br)CC2)c(C)c1 1772574728 PDPAWCAMOVBKSG-UHFFFAOYSA-N 496.431 2.203 0 1 JEAF C[C@@H](CCCC(O)(CO)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356389798 HPLSPEXKVCTFLL-USPXQPDPSA-N 468.675 2.470 0 1 JEAF CC(C)(C)SC(=O)C[C@H]1NS(=O)(=O)OC[C@@H]1NC(=O)OCC(Cl)(Cl)Cl 12466231 WJZIMRVQSWCCPR-SFYZADRCSA-N 457.785 2.133 0 3 JEAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)N[C@@]2(C)C(=O)OC 61959757 CYLONNFKVOHVJK-QTDDQOEGSA-N 466.490 2.288 0 3 JEAF COc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)nc2-3)cc1 103675945 ZZBCFFFSCJKFEE-UHFFFAOYSA-N 494.577 2.400 0 3 JEAF COc1ccc(CN(C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]2CCN(C(=O)C(=O)O)[C@@H]2C(=O)O)cc1 4236343 XFEGFJIXYQTMHQ-UXHICEINSA-N 483.477 2.071 0 1 JEAF biogenic CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C\c4ccco4)c3=O)=N[C@]12c1ccccc1 4338031 DKVFGXRFHOVIDM-ZWIZOCIISA-N 471.542 2.212 0 1 JEAF CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1 16032557 ITIRUQWWKRNXFA-LJQANCHMSA-N 472.542 2.043 0 1 JEAF biogenic Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3[nH]c(=O)sc23)c1 26967286 DTPWIWAJFPLHER-UHFFFAOYSA-N 493.651 2.223 0 1 JEAF CC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NCCC(C)C)C(C)C 27880606 UKUNJMCKBATEQU-JSSYZSAGSA-N 498.709 2.122 0 1 JEAF CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)[C@@H](O)C[C@@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 29041942 QOCRZHBXYGQZJC-WQPKYIKBSA-N 468.635 2.398 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)c2cnccn2)C1 82199490 ONDMJKCCTQCCSN-CTNGQTDRSA-N 456.543 2.253 0 1 JEAF C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O)c1ccccc1 82235530 WDEPNGKFEIBWTH-CVDCTZTESA-N 464.566 2.092 0 1 JEAF CC(C)(CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1F 103270268 VWTWXGSICXGNPH-SIYHKTPKSA-N 469.554 2.208 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cccc(N5CCCCC5)c4)nc23)N1 145133997 NUXDVCIOTRTNLS-UNOMPAQXSA-N 473.541 2.481 0 1 JEAF COc1cc([C@H]2[C@@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 169693861 LRTCMZLGLNIMNX-ROUUACIJSA-N 475.567 2.299 0 1 JEAF COC(=O)c1cc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2cn1 586937681 MHUWUJDLCXRUCV-LJQANCHMSA-N 459.528 2.056 0 1 JEAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(N)(=O)=O)cc5[nH]4)nc3n2)cn1 587130682 NWGYCZNEYGEVRH-UHFFFAOYSA-N 487.496 2.254 0 1 JEAF Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCCC2)cnn1-c1nc(O)c2c(n1)CCC2 1857597819 BDLRDSTUCOMOLP-GOSISDBHSA-N 450.543 2.030 0 1 JEAF COc1cc(CNC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)NCc2ccc(O)c(OC)c2)ccc1O 27207296 IZMBJSNTTGCDQL-HLYHAVAHSA-N 452.507 2.486 0 1 JEAF O=C1N(CCO)CCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40390842 QGIXPWKDWHKDMJ-UHFFFAOYSA-N 450.430 2.350 0 1 JEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 40565807 MEWFIEIRMGTOKF-XZXOBPBMSA-N 456.474 2.242 0 1 JEAF C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@H](O)[C@H](O)[C@H]1O 59763244 FRKNVAWDQIICIE-QJAGZXCNSA-N 498.484 2.262 0 1 JEAF CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82201603 XSPFOZMMZYYIMU-INIZCTEOSA-N 469.586 2.172 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC 82236645 RBYQJYHRMVRENF-MOPGFXCFSA-N 497.061 2.473 0 1 JEAF COc1cc(OC)cc(-c2ccc3c(c2)[C@@H](CC(=O)OC[C@@H]2CO2)C(C(=O)OC[C@H]2CO2)=C(N)O3)c1 95560384 YIOXJOBFDHDPDY-QKNQBKEWSA-N 497.500 2.291 0 1 JEAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)cc1 95566143 YPLZJHKSEUDEKT-KAGYGMCKSA-N 452.515 2.469 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)Cc1cncnc1 95716729 FUZZVCGWGOUNFO-AXHZCLLHSA-N 497.621 2.439 0 1 JEAF O=C1CCc2cc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c3cc2N1 586961186 QDCDROYFQKYTPY-UHFFFAOYSA-N 479.518 2.389 0 1 JEAF C=C(NC(C)=O)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 587204469 VKIFIHZKACMTPH-UHFFFAOYSA-N 466.523 2.268 0 1 JEAF CN1[C@H](C(=O)O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O 587613213 NFXLOMLTVZAXOP-JMUQELJHSA-N 467.455 2.337 0 1 JEAF CCOc1ccc(-c2nn(C(=O)CN(C)S(C)(=O)=O)c(=O)c3ccccc23)cc1OCC 587669052 IIQIUTZRNJKUOM-UHFFFAOYSA-N 459.524 2.393 0 1 JEAF N=c1[nH]cnc2c(CN3C[C@H](CSCCCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12 1857541471 BROXRHKDLDDNBO-CTNGQTDRSA-N 478.626 2.169 0 1 JEAF CCS(=O)(=O)C1(c2cc(-c3c[nH]c(=N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1 1857760572 BFOJWDLBRDOUDA-UHFFFAOYSA-N 457.478 2.230 0 1 JEAF C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@]5(O)[C@@H](C)O)[C@@H]4C=C[C@H]3C2)[C@H](O)[C@H](O)[C@@H]1O 2356558268 RPIFLRPWHDHFOI-NQTKJPBDSA-N 480.642 2.130 0 1 JEAF COc1ccc(C[C@H](NC(=O)C=CC[C@H](O)[C@H](C)[C@H](O)[C@@H](O)c2ccccc2)C(=O)O)cc1Cl 2356770826 JCCRURJDQIVIFI-PZQVQNRFSA-N 491.968 2.498 0 1 JEAF O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1 13803131 ZCBCTVUDWUBKKH-VQIMIIECSA-N 495.418 2.495 0 1 JEAF C[C@]1(O)CC(=O)c2c(O)cc(O)cc2[C@H]1C(=O)c1c(O)cc(O)cc1Cc1cc(O)cc(=O)o1 15117440 PYINYXFTPHYGBF-UPVQGACJSA-N 468.414 2.063 0 1 JEAF biogenic C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ccnc(N)n3)nccc12 28826997 BBKIJJQQYXXNIU-HNNXBMFYSA-N 477.550 2.137 0 1 JEAF CSc1ccc(CN[C@H]2CCNC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 40975428 RZNILJFESMQPTO-PMACEKPBSA-N 495.571 2.376 0 1 JEAF CCN(CC)S(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 49071670 NCHIILHELXBAPW-UHFFFAOYSA-N 497.662 2.426 0 1 JEAF OC[C@H]1O[C@H](n2c(NC3CCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49785516 CTTDXLSNZSIQJF-FLTJSSMESA-N 457.556 2.085 0 1 JEAF O=C(NC[C@@H](O)c1cccnc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1 71317836 KUULQTCIMCGXIT-OAQYLSRUSA-N 459.506 2.339 0 1 JEAF COC(=O)C[C@H](CNC(=O)c1cc2cc(Cl)ccc2[nH]1)NC(=O)c1nc2c(s1)CN(C)CC2 71329912 XYDMMYMWZLPNBU-CQSZACIVSA-N 489.985 2.357 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95708488 BNYBXDVGMPRXQX-PNLZDCPESA-N 472.561 2.128 0 1 JEAF Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)N[C@H](CO)C(C)(C)C)c3n2)c1=O 139668275 DXCATLCGJNNZIB-QZTJIDSGSA-N 456.522 2.045 0 1 JEAF Cc1nc([C@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCC(F)(F)F)c(Cl)cn2)no1 149240662 UWFSBJHRXUJLNU-AWEZNQCLSA-N 456.830 2.057 0 1 JEAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(S(N)(=O)=O)c3)cc2[nH]1 230574365 IZJNTXFWJNCGNB-QHCPKHFHSA-N 493.501 2.242 0 1 JEAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 299804521 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CCOC(=O)N1CCN(c2nc(NCCCN3CCOCC3)c3cc(OC)c(OC)cc3n2)CC1 82125367 KMOFQLOZHBDWMB-UHFFFAOYSA-N 488.589 2.060 0 1 JEAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C 82236837 AAXQVKDFVQQOBY-ZRGWGRIASA-N 483.034 2.081 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(Br)ccc2S1(=O)=O 95714589 WNERPPYZZDYLOU-ZRGWGRIASA-N 499.431 2.140 0 1 JEAF CCCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95796031 MHCZXQQIKPJTMO-IBGZPJMESA-N 463.600 2.156 0 1 JEAF CCCNC(=O)N1CC2(C1)CN(C(=O)c1ccncc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865401 LVEUHVBCXCYRHN-HXUWFJFHSA-N 463.538 2.434 0 1 JEAF COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C 95868327 KQEUCTQAEXLXLE-HOIFWPIMSA-N 475.586 2.404 0 1 JEAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO 95869113 YQNBIBUXBFOBFI-WAOWUJCRSA-N 464.588 2.221 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)N1CCc2ccccc2C1 95886027 LTTUTHMIGOWVMN-OJJQZRKESA-N 464.562 2.411 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 95900595 OSBPWUGUGZAKLO-UAHYIAQRSA-N 471.598 2.412 0 1 JEAF CN(C)c1nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]3C2)cc(C(F)(F)F)n1 116821791 FPMDWBHCXUNHTL-KBPBESRZSA-N 490.465 2.490 0 1 JEAF N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)N2CCOCC2)cc1 142029651 ZSDXAQIGUFTESG-UHFFFAOYSA-N 474.481 2.315 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(c5ccc(O)cc5)C(=O)[C@H]43)[C@H]2C(=O)N1c1ccc(O)cc1 169363836 OBHDAQCTNRIIMV-JUAQWZRASA-N 456.454 2.071 0 1 JEAF CCN1CCN(c2ccc(Nc3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)cc2)CC1 205024030 IDOKHHDTEHBRKM-MOSHPQCFSA-N 487.568 2.369 0 1 JEAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(O)nc(S)nc5[nH]4)nc3n2)cn1 587129145 CMFIXMWTIOXNLF-UHFFFAOYSA-N 458.458 2.391 0 1 JEAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587221575 WMKNUIPFJDTRIV-YUMQZZPRSA-N 497.224 2.048 0 1 JEAF C[C@H](N=O)[C@H](N=O)[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963664159 DKIWIDVIZBIXKW-PLPJSZJYSA-N 454.483 2.224 0 1 JEAF O=C(O)C[C@H](OC(=O)C=Cc1ccc(O)cc1)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O 2356715882 VJLMRHSHSNLOGC-PGRDOPGGSA-N 456.403 2.207 0 1 JEAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cn(C)c2ccccc12 2356838819 MDLYVPUWQIKLAV-YMVVMYQSSA-N 474.609 2.043 0 1 JEAF O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2 3817328 INJUVNWOFHYUIN-UHFFFAOYSA-N 496.527 2.124 0 1 JEAF CN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)s1 8608492 DJUMUALCULLIBC-UHFFFAOYSA-N 457.961 2.133 0 1 JEAF CCC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1 14960365 QVUSTEXFTZZUJB-LADGPHEKSA-N 487.622 2.129 0 1 JEAF C[C@@]1(O)CC(=O)c2c(O)cc(O)cc2[C@@H]1C(=O)c1c(O)cc(O)cc1Cc1cc(O)cc(=O)o1 15117434 PYINYXFTPHYGBF-ISKFKSNPSA-N 468.414 2.063 0 1 JEAF biogenic COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16043262 VAUJOTSOAICCEM-CABCVRRESA-N 450.495 2.183 0 1 JEAF biogenic O[C@@H]1[C@@H](CSc2ccccc2Cl)O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49785459 NMTNPAHNJJHGSR-QIJSCBRFSA-N 463.947 2.092 0 1 JEAF COc1cc2nc(N3CC[C@H](NC(=O)C(N)=O)C3)nc(NCc3c(C)cccc3Cl)c2cc1OC 82119297 OZFIXYJYAQGKBH-AWEZNQCLSA-N 498.971 2.401 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)C 95821413 BAECQAVGIWZYOX-PMAPCBKXSA-N 475.611 2.198 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 95889119 WLLMLOSTZXXUJY-CZTZKLFOSA-N 474.602 2.264 0 1 JEAF CO[C@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 95899144 ADONDIFMYIEKMI-IEGUWTFLSA-N 492.594 2.210 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95900593 UITZQDWRSZBATF-QSOCRCLWSA-N 472.563 2.398 0 1 JEAF CC(C)c1ccc(CO[C@@H]2CCC[C@@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 96169101 HEHPEMPIIGZAPY-QUSMLAHSSA-N 483.569 2.111 0 1 JEAF CN(Cc1ccccc1Br)c1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 145154424 ZAQOSXSMFYCRBY-NVNXTCNLSA-N 483.330 2.278 0 1 JEAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586934625 CZEQSTCZVIXWTK-CYBMUJFWSA-N 498.970 2.002 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(N[C@H]4CC[C@H](NC(=O)C5CCC5)CC4)nc23)N1 1772587418 PVUDYFYEKUGCCF-KTZIATJXSA-N 478.557 2.123 0 1 JEAF NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1 1772656693 QEMGOAJHYZOYKP-YADHBBJMSA-N 459.481 2.261 0 1 JEAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)CC1 1857537977 KZUSDDVYMJPDIX-DVECYGJZSA-N 472.973 2.299 0 1 JEAF CCCCC[C@@H](O)[C@H]1O[C@@H](Oc2cc(OC)cc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O 2356360573 IWMIDPSROIPQSB-SBOHWPTNSA-N 478.538 2.193 0 1 JEAF CN(CCc1ccccc1)[C@@H]1[C@H](CN(Cc2ccccn2)Cc2ccccn2)O[C@@H](CO)[C@H]1O 2356862430 VASRTLAUKBWWRI-GWMMUDDPSA-N 462.594 2.143 0 1 JEAF CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2 4501879 VWCGYFIJKMTFMU-AWEZNQCLSA-N 473.555 2.080 0 3 JEAF O=C(O)c1cc2c3c(ccc2[nH]1)OC[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3 13726392 UXGIBVBRPWLFHU-KRWDZBQOSA-N 462.506 2.434 0 1 JEAF Nc1nc(NCCN2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12 28383193 IHQMAURBWFWJQF-UHFFFAOYSA-N 459.436 2.013 0 1 JEAF CN(C)CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O 29342748 SAHUJKSUCNABEA-IRLDBZIGSA-N 497.548 2.209 0 1 JEAF CCOc1c(I)cc(C[C@@H](N)C(=O)O)cc1I 36011790 YBAVVUGOEYIGEA-SECBINFHSA-N 461.037 2.249 0 1 JEAF O=C(NCc1ccc(Cn2ccnc2)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 71333580 YKRFVVAVWAADJP-NJDAHSKKSA-N 488.997 2.348 0 1 JEAF O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCC1)CC3)NC[C@@H]1CCCO1 82201293 GZGGUVXXFLJUSF-IBGZPJMESA-N 489.576 2.372 0 1 JEAF COc1c(C)cnc(CN2C(=O)N(C)[C@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C 84711056 QOFGCXLIEBUOCW-QFIPXVFZSA-N 472.885 2.081 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95701032 QBMJOFWJNGKRLX-HMFYCAOWSA-N 476.595 2.227 0 1 JEAF CN1CCN(c2ccc(Nc3nc4c(NC[C@H]5CCCN5S(C)(=O)=O)cccn4n3)cc2)CC1 96169692 SOKIHLFCLQOZGZ-HXUWFJFHSA-N 484.630 2.061 0 1 JEAF COC(=O)N1[C@H]2C3[C@@H]4N(C(=O)OC)[C@@H]5C([C@H]1[C@]5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)[C@@]24CO 101042428 AGQNXHHKILGVSY-BDYSONFJSA-N 490.556 2.423 0 1 JEAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1Cl 169318300 KTAGXYUYBSTYKU-BUXOGJERSA-N 499.844 2.307 0 1 JEAF CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@H]3CC[C@H]4[C@@H](OC(=O)c5ccccc5)[C@@]3(C[C@H](O)[C@@]21O)C[C@@]4(C)O 253683876 ILFZIIZVYOINKM-LNYXJHQFSA-N 474.594 2.033 0 1 JEAF CO[C@@H]1[C@@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]2O[C@@]2(COC(C)=O)CC[C@H]2[C@@H]1C2(C)C 473081757 CZAYJJUQNNNJHM-KXCAQQBUSA-N 466.571 2.292 0 1 JEAF CC(=O)N1CCN(c2ccc(N3C[C@H](CN(C(=O)OC4CC4)C(=O)C4CC4)OC3=O)cc2F)CC1 653782592 OISIJELNPXXQKW-LJQANCHMSA-N 488.516 2.357 0 1 JEAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356697877 VAPUILOXKWGXSJ-MYDTUXCISA-N 470.614 2.300 0 1 JEAF Cc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 61946437 VOGIWUFDXLFNKS-KNKQGSTJSA-N 473.574 2.242 0 3 JEAF COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2491732 YAUPMPKXTRMJLI-RBBKRZOGSA-N 459.587 2.426 0 1 JEAF CCOC(=O)n1c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c(=O)c2sccc21 29480364 KAIPOVVFTADDBY-UHFFFAOYSA-N 458.540 2.060 0 1 JEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)CCCN 40514353 MYPBQRIIGNZHLG-FWBWYYESSA-N 477.573 2.186 0 1 JEAF CCN(CC)CCCNc1nc(NCCCNC(=O)COC)nc2cc(OC)c(OC)cc12 82118752 RUVSSAJCKJQRAO-UHFFFAOYSA-N 462.595 2.355 0 1 JEAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95675933 FWLXELJMTMEYKB-YPAWHYETSA-N 484.578 2.303 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 95687813 VTYBWLJANUQHAH-SPEDKVCISA-N 476.618 2.319 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95703313 JGYCRRXSUSVBTQ-JKSBSHDWSA-N 494.585 2.366 0 1 JEAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95891512 YOTCKUMJWKXQMJ-PBEJRMEISA-N 491.541 2.143 0 1 JEAF COC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 95900575 KRPAMDJISYPLOJ-HIUUTZCYSA-N 451.472 2.184 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@@H](C)O)cc1 586934795 AYHDPWQAQLORDW-CXAGYDPISA-N 484.538 2.031 0 1 JEAF COC(=O)c1ccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586940664 ZNNCKIUOSCVBRV-IBGZPJMESA-N 456.524 2.300 0 1 JEAF CC(C)(C)OC(=O)N1CCC(N2CCC[C@H](NC(=O)c3nc4c(C(N)=O)cccc4[nH]3)C2)CC1 1772625062 QIBCZPGLOYRONY-HNNXBMFYSA-N 470.574 2.256 0 1 JEAF CCOC(=O)N1CCC(NC(=O)C2=CNN3C2=N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)CC1 104012929 LODFHVOMGDPCOS-GDBMZVCRSA-N 455.437 2.495 0 3 JEAF C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O 13786288 VQODGRNSFPNSQE-ANCMLCFYSA-N 472.446 2.013 0 1 JEAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)Cc3ccccc3)c2=O)CC1 25230806 BGRVNZJRQGSZHT-RTWAWAEBSA-N 484.622 2.220 0 1 JEAF biogenic O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)[C@@H]2CCCO2)CC1 40422698 ZNOCPAABZHOLJK-QFIPXVFZSA-N 464.497 2.116 0 1 JEAF CCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 40520407 CIYQAMNYFBSTRE-SCMLFMSASA-N 468.631 2.300 0 1 JEAF NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1[S@](=O)C1CCCCC1 40639368 KPXANMATXHRDJO-MHZLTWQESA-N 462.571 2.226 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C 82165993 YOXZKIOCJYWPKK-YADHBBJMSA-N 458.603 2.421 0 1 JEAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@H]1O[C@@]13[C@]21CO[S@@](C)(O)O1 103015441 HZVOYNGXJGADKE-IYSHVPRVSA-N 452.525 2.265 0 1 JEAF CCS(=O)(=O)N1CCN(C(=O)c2ccc(NC(=O)N3Cc4ccc(C#N)cc4C3)cc2)CC1 166858239 VSJSELDFAOALJX-UHFFFAOYSA-N 467.551 2.213 0 1 JEAF CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cn3)C[C@@H]2C)cc1 169301526 KNDZXIWRAPLXIX-CVDCTZTESA-N 493.608 2.411 0 1 JEAF C[C@@H](N1CCn2nc(-c3ccncc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343612 OMCLIKIJRCBKCS-IVZQSRNASA-N 452.469 2.002 0 1 JEAF O=c1nc(OC[C@@H]2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCOCC3)ccc1-2 220196958 HAQQTSAFNOLOSO-NRFANRHFSA-N 491.544 2.396 0 1 JEAF O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661603 PEJVKGNYLMJKOW-UHFFFAOYSA-N 482.493 2.240 0 1 JEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O)N1 587840059 HSJYONQLMSNKRM-WEKSPSLESA-N 482.346 2.360 0 1 JEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](CN2C(=O)c3ccccc3C2=O)N1 963665073 FYRZMAADHRYGQE-HJOGWXRNSA-N 499.523 2.056 0 1 JEAF COc1ccc(NC(=O)CSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1 1772583271 BNZRMOKSFGDSLM-UHFFFAOYSA-N 450.524 2.392 0 1 JEAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC[C@H]3CCCO3)c21 4110847 RJJCMDBVFZIABT-OAHLLOKOSA-N 473.389 2.207 0 3 JEAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nccnc5n4)CC3)CN(C)[C@@H]1C2 28950338 GPFKYBOICCEFEI-TXTKFYIRSA-N 472.593 2.417 0 1 JEAF O=S1(=O)CC[C@@H](N(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1 33752252 YLMHHEXULLAQCN-CQSZACIVSA-N 467.949 2.046 0 1 JEAF CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(O)c3)c(=O)c2OC2CCCC2)CC1 66074540 KNXPEVDXRBRBHA-UHFFFAOYSA-N 462.572 2.120 0 1 JEAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82197906 NBLLACXMDIASHU-PRTQVNTJSA-N 452.555 2.129 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95833185 DJIXJENXBPUHIX-YRNRMSPPSA-N 460.575 2.305 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1F 95847340 HYXYHDZNHQRBPW-CBGDNZLLSA-N 476.553 2.106 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 95899597 AVLBLAJRXAPSTB-YALMDMJRSA-N 481.549 2.148 0 1 JEAF COC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900144 WYEDUFWRPDFXLO-SNDIGXPUSA-N 463.508 2.054 0 1 JEAF Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CN3CCOCC3)nn12 117883491 DVNGANNMDBGMIS-SFHVURJKSA-N 452.584 2.441 0 1 JEAF Cc1c(NS(=O)(=O)c2ccc3nc(C4(O)CCOCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586913254 KMTIRRDQRFXCOC-UHFFFAOYSA-N 483.550 2.160 0 1 JEAF COc1ccc(Br)c2c1[C@@]1(CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224611 SJFXIIUYZPUEEW-GXZWQRSESA-N 457.328 2.129 0 1 JEAF CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCNC(=N)N)c1 1857538349 GRLFUJDOONGTQV-SFHVURJKSA-N 451.637 2.034 0 1 JEAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2-c2ccccc2)c1 2356854426 ROOVAUUXNHFTAG-ZRNYENFQSA-N 465.466 2.473 0 1 JEAF CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C1CC1)N1C(=O)CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@]21C 15941182 OFOGWBRFKJXWNF-DVAKJLRASA-N 457.530 2.306 0 3 JEAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C 5923857 WDRFARWJPZXCTE-PMACEKPBSA-N 458.511 2.434 0 1 JEAF OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 29126393 CVLDDENKINSQDG-MYCYEZBNSA-N 460.530 2.374 0 1 JEAF CN1CCN(CCCn2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3cccnc32)CC1 43019765 QXIUAIGRXZCFAL-UHFFFAOYSA-N 483.576 2.128 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95726286 AGLKVSZFYJNUSF-PMAPCBKXSA-N 462.554 2.286 0 1 JEAF O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO 95904675 OUORWWJUXBPWMB-RYGJVYDSSA-N 469.510 2.363 0 1 JEAF O=C(Nc1cccnc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 100628157 IECHQYTZBFFICX-QTYVQNMISA-N 461.518 2.412 0 1 JEAF CCc1ccc(O[P@@](=O)(N[C@@H](C)C(=O)OC)OC[C@@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1 169310280 SNRKPUYOWJQMEI-KPOUDGLCSA-N 493.453 2.216 0 1 JEAF CNC(=O)Cn1ccc2cnc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)nc21 219750543 VJSRWTBVRULRJW-JOCHJYFZSA-N 471.565 2.070 0 1 JEAF Cc1c([C@H](O)CN2[C@H]3CC[C@H]2CC2(C[C@H](C)N(C4=CC(=O)OC4)C2=O)C3)ccc2c1COC2=O 221415818 NYVVPMLBZDMVDT-KLMMPHRKSA-N 466.534 2.374 0 1 JEAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299877642 HQGXFFOGVFUJPZ-SJBKTWHCSA-N 482.606 2.340 0 1 JEAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(CCO)cc2[nH]1 587045222 GEZXQONCUJDGCO-CJFIXGCPSA-N 488.658 2.110 0 1 JEAF Cc1cc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)nn1Cc1ccccc1F 587946280 UJILPTDPIZCDHR-UHFFFAOYSA-N 481.440 2.055 0 1 JEAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5[C@H](C(=O)O)[C@@H]5C(=O)O)[nH]c4c3)cc2)CC1 587971334 ZRLAPWMFQYAAQS-KOUNCHBCSA-N 491.548 2.104 0 1 JEAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)CN1C(=O)COc2ccccc21 1857546834 RNUSSSRNYZJSJA-UHFFFAOYSA-N 486.488 2.236 0 1 JEAF COc1cc2c(cc1OC[C@H](O)CN1CCN(c3ccccc3OC)CC1)C(=O)[C@H](C)OC2 1857613892 LZCPWDCONVMGNN-PKOBYXMFSA-N 456.539 2.367 0 1 JEAF CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@H]1C(F)(F)F)C2 1911571305 GUBOXFWNNXSQNH-RKTXRCNFSA-N 466.432 2.073 0 1 JEAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN(C)CCc2ccccn2)cc1 2356286339 KWGWVJPSFRKJRA-URVUXULASA-N 458.628 2.253 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O 2356584279 ZRUGSOVQAHAWHC-CRTOORPBSA-N 486.657 2.320 0 1 JEAF COc1c(Br)cc(C=C2O[C@H](CCCNC(=N)N)NC2=O)cc1Br 2356767745 GXXYWDFANBREAL-GFCCVEGCSA-N 462.142 2.297 0 1 JEAF COc1ccc(CN2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCCN4CCOCC4)cc3)C2)cc1 2356836746 LDHYFCWPCYKMRF-IZZNHLLZSA-N 483.609 2.162 0 1 JEAF O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCN(c2ccc(F)cc2)CC1 4035397 UIFGSJGZSYNKHG-UHFFFAOYSA-N 454.550 2.018 0 3 JEAF O=C(Nn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)c1cnccn1 4057074 FIJGPYYANFEKGF-UHFFFAOYSA-N 472.480 2.277 0 3 JEAF Cc1cccc(C)c1NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc2c(c1)OCO2 199237469 NJJAQJTXUWQQHT-QHCPKHFHSA-N 473.551 2.033 0 3 JEAF CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1C 13558424 ORBRPRRGXMOZLB-UHFFFAOYSA-N 455.989 2.412 0 1 JEAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCNC(C)C)OCCO3 26950040 HHUCKZAVWUDGOJ-HHHXNRCGSA-N 491.544 2.391 0 1 JEAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272634 SDLNQOFCPYOYLC-VZRKHXGSSA-N 457.556 2.334 0 1 JEAF C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@]2(C)c2ccccc2)CCN1c1cc(C(F)F)on1 71315850 IMBIYJRGLQMLSC-VMHCRYLRSA-N 484.525 2.388 0 1 JEAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CNC(=O)OCc2ccccc2)C1 82200312 VUWIRUWDTKSPHO-CBPXPLCBSA-N 475.586 2.119 0 1 JEAF CS(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC[C@H](O)COc2ccccc2)cc1 96901612 JSKILVOQWJCNKB-NNWRFLSQSA-N 461.584 2.129 0 1 JEAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(C[C@@H](O)[C@@]3(C)[C@@H]1C2)OC4(C)C 100777510 UHBMKIHOBUKYRH-TVERRHHKSA-N 490.549 2.384 0 1 JEAF endogenous,in-man COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccn3nc(N)nc3c2)cc1C(N)=O 299840475 XGLOLWGNWJRWCY-UHFFFAOYSA-N 456.459 2.026 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc5c(cc4[nH]3)OCCO5)cccc12 586939100 ZYKLXALUBDZIPP-GOSISDBHSA-N 495.561 2.448 0 1 JEAF C[C@]1(CC(=O)Nc2ccccn2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963700442 FNYVFZYNHJHFJC-BERHBOFZSA-N 488.544 2.439 0 1 JEAF CN1C(=N)N[C@](C)(c2sc(-c3ccc(N4CCOCC4)nc3)cc2Cl)CS1(=O)=O 1772624716 XFOUKBFQMFOWRE-SFHVURJKSA-N 455.993 2.315 0 1 JEAF CO[C@@H]1C[C@]2(O)[C@H]3C[C@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]4C[C@H]1[C@H](OC(=O)c1ccccc1)[C@H]42)[C@H]3NC5 2356504526 VDGLAVBQRAHBNK-HHRXFAPLSA-N 453.579 2.383 0 1 JEAF COc1nc2ccc(COc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cc2nc1OC 1639099 QBKWTOQVYHOPMC-QGZVFWFLSA-N 469.450 2.274 0 1 JEAF CC1=C(CO)C(=O)O[C@@H]([C@@H](CO)[C@H]2CC[C@@H]3[C@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 5822669 UCOUIXCKSZUAKU-BXSUYADISA-N 488.621 2.309 0 1 JEAF CCCCOc1ccc(S(=O)(=O)N[C@H](C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1 13863418 IRVGVLJCCVMVAY-IBGZPJMESA-N 472.560 2.092 0 1 JEAF O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)[C@@H]1C=C[C@H]2[C@@H]2CC[C@H]12 28772052 RSTBAYLBZBFSKD-VSJSMKOKSA-N 455.990 2.475 0 1 JEAF CN1CCC(N2CCN(C(=O)CN(C)C(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 40952465 MLLSBDSNNSENKU-UHFFFAOYSA-N 488.636 2.395 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O 95755004 BAECQAVGIWZYOX-STSQHVNTSA-N 475.611 2.198 0 1 JEAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95852524 LIDWFCLAMCLFLQ-DFFLPILJSA-N 470.526 2.499 0 1 JEAF CCCNC(=O)N1CC2(C1)CN(C(=O)c1cccnc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865540 JKYDUMOWRLDOBN-HXUWFJFHSA-N 463.538 2.434 0 1 JEAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@H]34)cc2)c1 95871540 VBVPPYGZVSHMHA-OYRHQHFDSA-N 450.535 2.286 0 1 JEAF COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)Nc4ccccc4)CC[C@@H]32)c1 95886646 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COc1cc2ncnc(N3CCN(/C(=C/[N+](=O)[O-])NCc4ccc5c(c4)OCO5)CC3)c2cc1OC 27519010 HCAXTVCYVSWCJX-YDZHTSKRSA-N 494.508 2.363 0 1 JEAF O=C(N[C@@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1c[nH]cn1)c1ccccc1 28021434 ZWPCBCQTKDBMEX-RBZQAINGSA-N 471.561 2.195 0 1 JEAF CCC[C@@H](C(=O)NCC1CCCCC1)N1C(=O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 28523538 HNZQJVRORUVAMK-FKBYEOEOSA-N 471.598 2.353 0 1 JEAF COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C 95690915 WEZMNWQXUMSVMO-GSHUGGBRSA-N 475.586 2.404 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95725909 VJDGPTHUBMXCTJ-NUSUGIGCSA-N 473.595 2.364 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O3)cc1 95734887 YNLPQPKWJFYZTR-XGHQBKJUSA-N 461.584 2.169 0 1 JEAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1 95893166 CUJGJHGFROPBKV-BGWNEDDSSA-N 495.576 2.401 0 1 JEAF COc1nc(NCCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 96901335 HFDMZGIZJRXFKK-PTGPVQHPSA-N 491.548 2.081 0 1 JEAF O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1c1cccc(O)c1)[C@H]1[C@H]2C(=O)N(c4cccc(O)c4)C(=O)[C@@H]2[C@H]31 101171378 QFYHQOVFUCVDIL-POGUXHMRSA-N 456.454 2.071 0 1 JEAF CN(C)c1nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)cc(C(F)(F)F)n1 116823355 ZGVHEVPXCXMVDN-OKILXGFUSA-N 490.465 2.490 0 1 JEAF N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCN2CCC(F)(F)C2)[C@H]1c1cc(F)ccc1F 205420328 SFEUWQNDRJGEOY-PBEJRMEISA-N 452.500 2.487 0 1 JEAF O=c1nc(N2CC(O)(C(F)(F)F)C2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 220795835 OUQSSAGNAFVMGC-CQSZACIVSA-N 460.460 2.262 0 1 JEAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c(O)nc(N)nc3[nH]2)CC1 586926152 NIZHXDBPPDITAC-UHFFFAOYSA-N 474.543 2.481 0 1 JEAF Cc1nccc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586936266 OVYQMIMXBFMRHG-KRWDZBQOSA-N 452.540 2.381 0 1 JEAF COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1 840491 LDJWHJQMWPYZLV-OAQYLSRUSA-N 452.536 2.212 0 1 JEAF Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCN5CCN(C)CC5)CC4)nnc(C)c3c2C)cc1 20564352 VHSWTUSGFUNUQE-UHFFFAOYSA-N 490.656 2.321 0 1 JEAF COC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O 25421597 CWCHABLLGLOYGN-NHCUHLMSSA-N 461.534 2.127 0 1 JEAF biogenic O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccs2)c1=O 25426054 MZFMGSNHHBUTFN-CABCVRRESA-N 456.549 2.365 0 1 JEAF biogenic COc1cnc(-n2cc(F)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 34821041 FDWMRCRLAHALQM-UHFFFAOYSA-N 476.468 2.064 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO 95677539 OLUPXTRBOWIZHH-HQRMLTQVSA-N 459.547 2.169 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95703315 JGYCRRXSUSVBTQ-JLHGSKIFSA-N 494.585 2.366 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2cnnn2CCCC1=O 95818399 XWDPBYWAFGHHCX-LLGFUMIMSA-N 476.553 2.106 0 1 JEAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@@H](O)CS(=O)(=O)c1ccc(F)cc1 169317015 LAHLCSSEFIEFCR-QGZVFWFLSA-N 467.581 2.037 0 1 JEAF CCCCCC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 169340672 CIYQAMNYFBSTRE-KVBNLXGYSA-N 468.631 2.300 0 1 JEAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N(C)CCO)cn3)[C@H](C)C2)c1C 201146582 STWKGGVUPRMIIS-GOSISDBHSA-N 475.597 2.254 0 1 JEAF COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCCN2CCOCC2)cc1Cl 211310489 JYGJLOZZTXETOG-QZTJIDSGSA-N 487.004 2.269 0 1 JEAF O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261188628 YGCYKAKZEZYUMC-NJDAHSKKSA-N 458.603 2.009 0 1 JEAF Cc1nccc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 587045508 KOPWDSCNDXIMTI-VERUCKTNSA-N 459.620 2.278 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C(=O)O 587223326 KMSWPQAZCVZYCJ-IUODEOHRSA-N 467.507 2.144 0 1 JEAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(CCO)CC3)nc3c(C)cccn3c1=O)CC2=O 587487357 WQGWYNHCWDUBPE-QFIPXVFZSA-N 492.576 2.482 0 1 JEAF CCN(C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 618014665 QXHGTGVDEHAIPF-HBMCJLEFSA-N 490.651 2.293 0 1 JEAF N=C1NCC[C@H](Oc2ccc(CC[C@H](CC=C[C@@H](O)c3ccc(O)cc3)S(=O)(=O)O)cc2)N1 2356822572 FWXXMBXANKANCQ-BDTNDASRSA-N 475.567 2.484 0 1 JEAF COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCN(C)CC1)[C@H]1c3ccccc3CCN1C2=O 20208936 JYHCPZZXYBTASC-IZZNHLLZSA-N 492.620 2.294 0 1 JEAF CCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26188700 ARNBBFYDHDUDRV-KKUZNLIRSA-N 493.453 2.434 0 1 JEAF CCOP(=O)(OCC)C(=O)OCCCCNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 26290547 PCOMLMRFYFPIAE-LSDHHAIUSA-N 465.465 2.419 0 1 JEAF O=C(N[C@@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]cn1)c1ccccc1 28021424 ZWPCBCQTKDBMEX-VXNXHJTFSA-N 471.561 2.195 0 1 JEAF CC(=O)O[C@@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=C[C@@H](O)[C@@H]21 40391782 QGEPQUSTKHRROG-AUOWRKOTSA-N 464.511 2.007 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccccc1 95819226 FPTGZRBRZNZGFM-GLDPYIMESA-N 489.638 2.339 0 1 JEAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888318 GCVJMBVCMDLCBU-RCZSKKKRSA-N 473.570 2.349 0 1 JEAF O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95905808 ABEJLOUHAIMBEW-HKBOAZHASA-N 450.555 2.238 0 1 JEAF COC(=O)N1[C@@H]2C3[C@H]4N(C(=O)OC)[C@@H]5C([C@@H](c6ccccc6)C24CO)[C@@H]1C5(CO)[C@H]3c1ccccc1 169354380 AGQNXHHKILGVSY-RLYXACJJSA-N 490.556 2.423 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1)[C@@H]1CC[C@H]31 169365647 GMXNKMCRRWILFB-KVEFOAQZSA-N 455.990 2.475 0 1 JEAF CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C4CC4)COC5=O)CC3)C2=O)COC1=O 206836430 WEAJLRMVHJWJQC-NRFANRHFSA-N 466.534 2.413 0 1 JEAF CN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](N1CCN(c3cccc(Cl)c3)CC1)N2Cc1ccccc1Cl 618016440 CUGXAHNDMWPRER-TUNNFDKTSA-N 489.407 2.381 0 1 JEAF C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(Cl)cc2Cl)C1=O 1857560448 OEVKPUAPIYYXCN-SFHVURJKSA-N 456.307 2.291 0 1 JEAF C=CC(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1 1857757343 HWCPOPURFYACDJ-QFIPXVFZSA-N 481.572 2.449 0 1 JEAF CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cccc2nsnc12 9692450 JGSKDYSPASRQOB-UHFFFAOYSA-N 465.988 2.314 0 1 JEAF Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1 13472321 BXKRONFNAOPLMU-UHFFFAOYSA-N 454.428 2.162 0 1 JEAF O=c1c(SCc2ccccc2)c(SCc2ccccc2)cnn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49792414 MECJGCKNXNDPCN-CFKGEZKQSA-N 472.588 2.439 0 1 JEAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCCNC3=O)cs2)c1 82085161 IKQGBKKIDKEKKZ-MJGOQNOKSA-N 472.567 2.217 0 1 JEAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82208591 CKTKNLAVAQGAJK-FIXSFTCYSA-N 466.582 2.376 0 1 JEAF CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)NC(C)C 95881125 NGINVILOXIXWQV-VXSCBNMQSA-N 470.545 2.262 0 1 JEAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137565983 JBQJBUSSZCBEON-CUTGGRTKSA-N 468.675 2.468 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 195278315 GTKSQXWEKXVIIJ-XBBRUMQKSA-N 457.530 2.018 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 195278325 GTKSQXWEKXVIIJ-HMBYOLGQSA-N 457.530 2.018 0 1 JEAF Cn1c(=O)c2c(-c3cccc(C#N)c3)n3c(c2n(C)c1=O)[C@@H](c1nc(Cl)cs1)O[C@@H](CO)C3 209511584 GMANXRNKIWGMRW-YJYMSZOUSA-N 483.937 2.168 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C(C)(C)C[C@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl 257515725 PSCSRVBGZZBKIW-MMLHLYDOSA-N 482.957 2.100 0 1 JEAF endogenous,in-man O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCO4)(CC1)CO2 299851574 GVFIIRJDONZERI-WNMGUVTHSA-N 493.539 2.198 0 1 JEAF C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NC(CO)(CO)CO)cc2)C1)c1cccc2ccccc12 1772574874 CFMWTEJRQXWYKT-KNQAVFIVSA-N 463.578 2.215 0 1 JEAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3cccc(OC(F)(F)F)c3)C2)C(=O)N1Cc1ccccc1F 2356291046 JIISAEIGNVBKIM-PXNSSMCTSA-N 493.457 2.283 0 1 JEAF Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 16923786 PFAJRSFHQCUKQB-CQSZACIVSA-N 472.889 2.108 0 1 JEAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccn1C 27406910 PJJKGPCXAZFMMA-FCHUYYIVSA-N 484.597 2.489 0 1 JEAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)[C@@H](Oc1ccccc1)C(=O)OC 27564493 ZATLIJPVYKIYFO-YMGMICGSSA-N 462.539 2.172 0 1 JEAF C[C@@H]1O[C@@H](OCCCNC(=O)O[C@@H](c2ccccc2)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@@H](O)C[C@@H]1O 61944978 WJZOXYPIQKDZDV-PCZCCSBYSA-N 465.543 2.401 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1ccccc1N 82084127 HEEMFNUPNZTOAZ-KRWDZBQOSA-N 473.580 2.227 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 95701361 FAMJCXHWGYJKOU-DRSNIGMVSA-N 488.610 2.171 0 1 JEAF 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JRBSKCACLFFXFO-KRWDZBQOSA-N 473.541 2.311 0 1 JEAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 223074914 LVCMXFSJTNPFHH-MEDDVHSMSA-N 492.565 2.490 0 1 JEAF in-vitro O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@H](O)C(F)(F)F 261153876 PMYFBYDQSGEVHT-BXWFABGCSA-N 456.509 2.127 0 1 JEAF CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)nc1 299820602 GHQZDNUYKXKRSE-UHFFFAOYSA-N 480.656 2.053 0 1 JEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)C(C)C)cc1 586939810 XHFUFUBBKLPSME-OAQYLSRUSA-N 471.539 2.206 0 1 JEAF COc1nc(N)nc(N2CCOCC2)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587775720 UDWOWFDBYRBJGJ-QFYYESIMSA-N 452.328 2.429 0 1 JEAF Cc1ccc(N2CCN(C[C@@H](O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)CC2)cc1C 653716324 GHTVGKYMFLKBOX-RCZVLFRGSA-N 454.546 2.393 0 1 JEAF Nc1ncc(-c2cc(N3CC[C@@H](N4CCOCC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F 653747988 PYGXQEBZMXTAIN-ARWYELJZSA-N 473.528 2.232 0 1 JEAF O=C(NCC(=O)N1CCS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772589965 CCYRLNOUXJTZRL-UHFFFAOYSA-N 494.451 2.385 0 1 JEAF CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C 2356467863 HJXWPBWZKSTPHP-WZYRSQIMSA-N 472.630 2.450 0 1 JEAF CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2ccc3c(c2)OCO3)CC1 6577557 NYEATZKZUUBDAU-UHFFFAOYSA-N 487.534 2.060 0 3 JEAF aggregator CCCCS(=O)(=O)N[C@@H](C[C@H]1CC(c2ccc(OCC3CCNCC3)cc2)=NO1)C(=O)O 13760798 KRUSDHIFSCLRHT-CTNGQTDRSA-N 467.588 2.121 0 1 JEAF CC(=O)N1CCC(C(=O)N[C@H]2CCN3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3C2)CC1 25184853 DFNRGLXATJSZAY-FUHWJXTLSA-N 466.460 2.380 0 1 JEAF biogenic CCCNCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC 26949271 CYGHPPAJLHDGDT-AREMUKBSSA-N 477.517 2.350 0 1 JEAF CCOC(=O)C[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OC1CCCCC1 27189910 UASGLLVOXYDWNW-VTGBYBNISA-N 456.432 2.421 0 1 JEAF Nc1cccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 45285933 RPFMWPCKOQZLEG-DEOSSOPVSA-N 472.540 2.113 0 1 JEAF CCOc1ccc(Cc2cc3c(cc2Cl)OCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1 72113769 VISSDRDWSZZTOL-ZQGJOIPISA-N 450.915 2.261 0 1 JEAF O=C(Nc1ccnn1-c1ccccc1)N1CCN2CC(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177176 ORMFQNXSYVRSHS-BHIFYINESA-N 470.533 2.315 0 1 JEAF CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(Br)c(=O)[nH]1 73166500 QERPGINNBBVVSA-UHFFFAOYSA-N 499.431 2.487 0 1 JEAF in-vitro COc1cc2nc(NCCCCNC(=O)c3ccncc3)nc(NC[C@H](C)O)c2cc1OC 82118601 MIEDSPNAQZIPLT-HNNXBMFYSA-N 454.531 2.457 0 1 JEAF CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 82196654 UYOCXZSGKVUHCO-LIONHTAISA-N 493.604 2.365 0 1 JEAF C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(C)(C)C)c1 116097818 SKCXZDDCXCNOFT-MRXNPFEDSA-N 453.561 2.006 0 1 JEAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@H]3CCN(S(C)(=O)=O)C3)CC2)ncc1Cl 146863253 ZVCUWAZEOPIHAB-KRWDZBQOSA-N 478.018 2.472 0 1 JEAF Cc1ccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)nc1N1CCNC[C@@H](O)C1 224846836 LMYCHBCZOYRSRO-QGZVFWFLSA-N 472.475 2.320 0 1 JEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Br)ccnc4[nH]3)CC2)CC1 586955909 PJWXXDQKJIXMPH-UHFFFAOYSA-N 485.408 2.033 0 1 JEAF O=C1C[C@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CN1Cc1ccc(F)cc1F 587151293 YDIHJNOHMXQVLK-SFHVURJKSA-N 483.519 2.107 0 1 JEAF Cc1ccc(S(=O)(=O)N(C)C2(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC2)cc1F 653787711 DBDHNPSFILBIEX-IRMGSCQOSA-N 463.575 2.084 0 1 JEAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963032886 UCHNUSFXTALMSY-VOIUYBSRSA-N 471.579 2.187 0 1 JEAF O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772615253 ICEDLUGNIQPNRH-IAGOWNOFSA-N 467.425 2.329 0 1 JEAF CC[C@H](C)CCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N1 2356700551 SNLYHWICDZADPX-FBHSLPMESA-N 495.709 2.132 0 1 JEAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)N4CCOCC4)[C@H]2C(=O)N3)cc1 2356851909 QLCUOZIXGMKVMG-PKTZIBPZSA-N 476.533 2.443 0 1 JEAF OC[C@H]1O[C@@H](n2c(NC3CCCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13607489 GKDZQBOOQRTTOH-WGQQHEPDSA-N 471.583 2.475 0 1 JEAF Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-] 43122244 NTRLABAGVAIIGS-UHFFFAOYSA-N 496.514 2.449 0 1 JEAF COCCN(CCOC)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1 73138468 UXSSDLNEEIIHNH-UHFFFAOYSA-N 457.622 2.217 0 1 JEAF O=C(O)Cn1nnc(-c2ccc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)nn2)n1 73162477 JYJUGJGKESBTGO-UHFFFAOYSA-N 466.676 2.482 0 1 JEAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82119597 ASLPSRPTPAVMTK-MRXNPFEDSA-N 451.531 2.355 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO 95675128 IYNBDOOKZCJAQL-SFGWALBWSA-N 452.515 2.469 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95679574 CNNNTJNIRYNNPO-IXFSTUDKSA-N 488.629 2.319 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95690494 UPGINRWREGYSMW-YZZKKUAISA-N 498.580 2.313 0 1 JEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1 95907409 SXMOEQQFULSFAY-ZYKOEDHHSA-N 471.602 2.245 0 1 JEAF COC(=O)N(C)C[C@@H](O)CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 101531752 OUSYXDUCRXSRPV-PLACYPQZSA-N 484.597 2.367 0 1 JEAF CCOC(=O)Cc1nn(CNC(=O)CN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2ccccc12 148221869 FVEGNKNYSYEEQV-UHFFFAOYSA-N 491.592 2.015 0 1 JEAF C[C@H]1CCC[C@@H](NC(=O)[C@H](CC2CCCCC2)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C1 201001611 NMIJCOOOMNGWHA-RNQOJCNYSA-N 474.668 2.027 0 1 JEAF CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)NCCCCO)ccc3OCC)nc12 299870025 VSRGZTLPTDYKSV-UHFFFAOYSA-N 463.560 2.138 0 1 JEAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CN4CCCCCC4)[C@H]3[C@H](O)[C@]12C 299877288 GZVMKFUJYSPWJA-LPXGRECWSA-N 465.587 2.311 0 1 JEAF Oc1nc(O)c(I)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)n1 587182430 OPQOZPQRJNRKKW-UHFFFAOYSA-N 458.525 2.450 0 1 JEAF C[C@@]1(c2cccc(S(=O)(=O)N3CCNCC3)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962732141 XIRLSRSTLUNSEA-CTNGQTDRSA-N 467.513 2.190 0 1 JEAF CCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356416786 GIWJLESAWPRBJX-MYDTUXCISA-N 470.614 2.445 0 1 JEAF CC(=O)OCC1=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@]2(C)CC[C@]3(C)CCC(C(C)C)=C3[C@@H]2C[C@@H]1O 2356549636 CKGZNZCRUPISHK-GGRQDBJLSA-N 494.625 2.234 0 1 JEAF CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NC[C@H]3CCCO3)c2=O)cc1 2956842 DJUBYBICWXSWHC-GOSISDBHSA-N 498.605 2.082 0 3 JEAF CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCNCC3)n2)c1 13586101 VVRZRWAFPSSXJF-UHFFFAOYSA-N 456.595 2.497 0 1 JEAF CC(C)C[C@@H](N[C@@H](CCc1cccc(CN)c1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 29340408 UPQUVLRALDJIGY-ZRBLBEILSA-N 469.582 2.348 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(C)cc2)O[C@H]1CO 95666174 YUJIZKQOPWWXBX-XJABCFGWSA-N 477.583 2.402 0 1 JEAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1 95675928 FWLXELJMTMEYKB-BDTNDASRSA-N 484.578 2.303 0 1 JEAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95907868 RFHDZNJROOVZQK-WJPUGNRLSA-N 477.464 2.430 0 1 JEAF COc1cc(CC[C@@H](C[C@H](O)CCc2cc(OC)c(O)c(OCO)c2)OCO)ccc1O 2356353038 GVPGYUPJJUSRRH-MSOLQXFVSA-N 452.500 2.095 0 1 JEAF CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 27307430 JQOFUZAKCVQZTH-XARGGIHNSA-N 498.709 2.122 0 1 JEAF CCn1cc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)nn1 40917396 WPEQHEAWQYBXFD-GRTRAUACSA-N 461.515 2.019 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO 95677545 OLUPXTRBOWIZHH-KPFFTGBYSA-N 459.547 2.169 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95679354 FGUJJBPBURPAEC-QYWGDWMGSA-N 481.615 2.191 0 1 JEAF 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2.092 0 1 JEAF N=C1[C@@H](O)[C@]2(I)c3ccccc3N3C(=N)[C@H](O)[C@@H]4c5ccccc5N1[C@@H]4[C@@H]32 1707825 OHXRFXUHYNXSGY-KSPYJRTQSA-N 472.286 2.181 0 1 JEAF N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCNCC2)c1 34689212 CYIQGJWVIMAQCK-DEOSSOPVSA-N 497.665 2.340 0 1 JEAF CN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 34842800 GWDLQAAVOQBLDF-IBGZPJMESA-N 459.568 2.026 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N1CCCNCC1 82084238 VXJKAZNKFDGSKC-SFHVURJKSA-N 496.058 2.211 0 1 JEAF CCNc1nc(N2CC[C@H](NC(=O)c3ccc4[nH]nnc4c3)C2)nc2cc(OC)c(OC)cc12 82119234 DUAUZAZNGIBYDI-AWEZNQCLSA-N 462.514 2.359 0 1 JEAF O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1 82205588 ODZIAWZANZABDL-FQEVSTJZSA-N 454.490 2.137 0 1 JEAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C 82235312 NNVOAGYSQDELOJ-VXKWHMMOSA-N 458.603 2.359 0 1 JEAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1)Nc1ccnnc1 101366799 FFDWULSGZGFIQJ-PMACEKPBSA-N 489.540 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biogenic,in-vitro CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1cccnc1C 962045523 PRACFPAMWNXAFY-PNIUZAESSA-N 486.572 2.345 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)c(F)c4)C[C@@H]3CO2)c1C 1772606576 QRDHTEJMUGASER-UZLBHIALSA-N 480.479 2.022 0 1 JEAF CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@H]4[C@@H](CO)C[C@@H](OC)C(=O)[C@]4(C)[C@H]1[C@]23C 2356432685 JBPPOEXCSLIUGX-XHHNUPBRSA-N 488.577 2.380 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1F 61946322 HYXYHDZNHQRBPW-CSODHUTKSA-N 476.553 2.106 0 3 JEAF C[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5CCC[C@@H](C)C5)C4=O)cc3)C2=O)C1 1009820 QOXWYWZVSKCHRI-YHBROIRLSA-N 466.582 2.414 0 1 JEAF N[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 17253788 BYVCWZZBFXRPON-VDLPQLTJSA-N 491.496 2.339 0 1 JEAF NCCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N 45256457 FQPKIJJOVFKDLD-KRWDZBQOSA-N 475.489 2.380 0 1 JEAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCN3CCCC3)CC[C@H]21 95892140 DJWUINUNXYVHRW-WPYKKVEZSA-N 484.597 2.018 0 1 JEAF COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)Cc4ccccn4)[C@@H](CO)O3)nn2)cc1 95905835 GHSXZBOEMXWJDG-MQSCRBSSSA-N 451.527 2.006 0 1 JEAF CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 195112746 BVEPBUNOHOWLPF-UVAIGDPGSA-N 479.426 2.044 0 1 JEAF COc1ccc(CN2CCc3c(nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn34)C2)cc1 198540198 XSCRSPVRNPIYMF-UHFFFAOYSA-N 472.553 2.172 0 1 JEAF C/C=C(\C)C(=O)O[C@@H]1C2=C(COC(C)=O)[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H]2OC(=O)[C@H](C)[C@@H]12 238764509 JNCLQRFUXBSXMH-RXHAUHDZSA-N 464.511 2.008 0 1 JEAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3SC)C2)c1 299874547 BOIMFRPASPEVCF-XFQXTVEOSA-N 459.568 2.109 0 1 JEAF CCN(CC)S(=O)(=O)c1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1 586957531 AEHFHZXIQKHVGC-LJQANCHMSA-N 452.558 2.062 0 1 JEAF COCCCN(CCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)Cc1ccco1 9747731 HYDOKODKBBQHEC-UHFFFAOYSA-N 490.630 2.129 0 1 JEAF N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 26287597 OWCFGTJTGQWVEG-ONEGZZNKSA-N 450.520 2.434 0 1 JEAF O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H]1C(=O)OCCN1C(=O)OCc1ccccc1 29346622 BVTVYKDAUQOWFC-UXHICEINSA-N 452.463 2.373 0 1 JEAF CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O 40894769 RFVNVMRJCPZWRZ-UHFFFAOYSA-N 482.566 2.171 0 1 JEAF O=C(CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)NCC(=O)OCc1ccccc1 45385264 KCKJHZYQJYLKBV-HXUWFJFHSA-N 464.526 2.354 0 1 JEAF COc1ccc([C@@H](CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC 62224169 FBOPIPGFCRATJI-LJQANCHMSA-N 455.511 2.400 0 1 JEAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 82214266 PJCIOPUTIVQLEB-XLIONFOSSA-N 492.956 2.274 0 1 JEAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@@H]5CC[C@H](C4)O5)n2)CS(=O)(=O)CC3)cc1 84653480 LZDMNDUELOWCFW-CALCHBBNSA-N 457.556 2.124 0 1 JEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)C1CCC1 95666167 CNTUTNWFCNZCEY-PJIZGREPSA-N 467.541 2.471 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95729644 UGYIFIGBSPEXIN-QOFMXCHBSA-N 460.600 2.410 0 1 JEAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@H]1CO2 95891725 DQWUYZCKSQFGEF-WWEVIYMKSA-N 495.532 2.461 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCCc3ccccc3)O[C@H](CO)[C@@H]1O2 95900616 CMSFJVGZZAIMOJ-FZIATNMDSA-N 454.523 2.015 0 1 JEAF CN(C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1)C1CC1 96175568 DYMKWFWLYIYPAX-UHFFFAOYSA-N 471.525 2.458 0 1 JEAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C(F)(F)C1 587131818 CWMBLASFUGNCEK-INIZCTEOSA-N 479.528 2.283 0 1 JEAF CCCCCOc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587219015 NBRXXTQEOKSKLT-STQMWFEESA-N 499.362 2.198 0 1 JEAF CN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](N1CCN(c3cccc(Cl)c3)CC1)N2Cc1ccccc1Cl 618016438 CUGXAHNDMWPRER-JAXLGGSGSA-N 489.407 2.381 0 1 JEAF CO[C@@H]1C(CO)=C[C@H](n2c(Cl)cc3c(=O)c4c(O)c(C)cc(Cl)c4oc32)[C@H](O)[C@@H]1O 14684000 MPBNDUAEVIPFQP-ATEKPKPVSA-N 456.278 2.279 0 1 JEAF biogenic C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccncc4)oc(=O)c3C(=O)[C@@H]21 36286816 ACXPJPLICQQAOX-XVTGHPKLSA-N 455.507 2.192 0 1 JEAF CCCC(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 72175937 LKJBQTPCWANPPY-QHCPKHFHSA-N 483.479 2.230 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2CO)cc1 95677269 YSHLOQAWMNLOEI-WWNPGLIZSA-N 458.580 2.157 0 1 JEAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95888101 FVIUGJIVDURANE-CZTZKLFOSA-N 473.570 2.349 0 1 JEAF COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 96284036 PEKRPORMYGTOHQ-VGRWIXQOSA-N 496.589 2.414 0 1 JEAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCCCCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 141946114 GUNPEGAKCPOUSN-QHRIQVFBSA-N 485.516 2.238 0 1 JEAF COCCNc1cc(C(=O)O)nc2c(-c3cccc(COC)c3)nc(N3CCOCC3)nc12 143040441 NVGHIKWGCXODOS-UHFFFAOYSA-N 453.499 2.431 0 1 JEAF CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CC[C@@H]1N 169699371 RQLYSJQETRNWFT-HOCLYGCPSA-N 459.551 2.460 0 1 JEAF C/C=C\c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CC2)[C@@H](C(=O)N2CCc3ccccc3C2)[C@@H]1CO 198787999 KWDFMNKBUPRJCJ-JNKLYOMESA-N 473.573 2.367 0 1 JEAF CC1=C(N2CCCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206901608 QEZZXCISOZHIPY-NRFANRHFSA-N 454.523 2.234 0 1 JEAF Nc1ncnc(N2CCC(N)(C(=O)N[C@@H](CCO)c3ccc(C(F)(F)F)cc3)CC2)c1Cl 219319943 XQCFPFFGOPIWTF-AWEZNQCLSA-N 472.899 2.269 0 1 JEAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 299883557 RNLMNZGYQITUQW-UZVYXBEXSA-N 454.571 2.232 0 1 JEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)cncc4[nH]3)cc2)CC1 586956628 QCKKXLKUZWKMQF-UHFFFAOYSA-N 464.345 2.240 0 1 JEAF COC(=O)[C@@]1(CC(=O)c2ccnn2C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963134894 DKSURVGFXLNZKF-AREMUKBSSA-N 492.532 2.359 0 1 JEAF COc1ncc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2ncccn2)cc1Cl 1772623142 RWYQIZKSPNYPBW-HUUCEWRRSA-N 466.933 2.322 0 1 JEAF CO[C@@H]1C[C@]2(O)[C@H]3C[C@H]4[C@@]5(C)CC[C@H](O)[C@]4([C@H]3NC5)[C@@H]3C[C@H]1[C@@H](OC(=O)c1ccccc1)[C@H]32 2356504527 VDGLAVBQRAHBNK-QTUSCIBSSA-N 453.579 2.383 0 1 JEAF COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 61921217 IKPPKGYRAAQPQN-QTDDQOEGSA-N 451.498 2.271 0 3 JEAF CC[C@H](C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@H](C(C)=C[C@H]2O)[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 40874171 AXZCYRQQVVWMNP-QKYIKZSISA-N 466.527 2.086 0 1 JEAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cccnn3)CC2)C1 101469132 CZBSLXMXLJXEBP-PWHSHALESA-N 491.514 2.246 0 1 JEAF COc1cc2c(cc1OC)[C@H](NC(=O)CN1CCN(Cc3ccccc3)CC1)c1cnn(C)c1-2 103300462 VLPKJIWBKUILOL-VWLOTQADSA-N 461.566 2.441 0 1 JEAF Cc1nn(-c2ccccc2)c(O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1 103529961 UUYYUHRDSYMOGF-OAQYLSRUSA-N 487.394 2.178 0 1 JEAF CC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 255209770 FQXKZRWLIJVZPF-YTRYOHOFSA-N 478.626 2.482 0 1 JEAF CCN(CC)CCCn1c(=O)c(=Cc2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2cc(F)ccc21 299808202 DDDJPWZCSIFLHF-BZYLYTSKSA-N 495.576 2.489 0 1 JEAF COc1ccccc1N1CCN(C[C@@H](O)COc2c(OC)ccc3c2CO[C@@H](C)C3=O)CC1 1857567578 PQVABFDPXSNCOI-ZWKOTPCHSA-N 456.539 2.367 0 1 JEAF CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2cc(OC)c(O)cc2CO)OC(C)=O)CC[C@H]1C 2356770084 WTYSBSHIXCFWAC-RYQXAFMISA-N 479.618 2.305 0 1 JEAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758600 TVQMTWIGCGGTPL-FQEVSTJZSA-N 472.586 2.415 0 1 JEAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCCCN3CCOCC3)c2cc1OC 82119733 SLNCGSPCIWNDFX-UHFFFAOYSA-N 472.590 2.206 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)NC[C@@H](O)c3ccc(OS(=O)(=O)O)cc3)cccc12 84671741 ZGYJBZFPJMWWNN-LJQANCHMSA-N 466.537 2.099 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C 95693832 UHUINQXCHIPGNT-YGKZAACZSA-N 455.559 2.441 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)CC1CC1 95701739 VGJOAKUVYNGMAN-JKSBSHDWSA-N 460.600 2.254 0 1 JEAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888321 GCVJMBVCMDLCBU-SYYKKAFVSA-N 473.570 2.349 0 1 JEAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cocn4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101035064 YHSMTPXGPORQER-RDPSFJRHSA-N 465.462 2.231 0 1 JEAF CC(C)C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]21C[C@@H]2C(=O)N[C@](C)(O1)c1nc3ccccc3c(=O)n12 138988105 SJNRYASCJOVKHZ-QJDPHDBJSA-N 485.544 2.247 0 1 JEAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2Cl)c1 473107760 KMSWAYOFCZFKSL-UHFFFAOYSA-N 496.959 2.087 0 1 JEAF CNc1nc(-c2nc3cnc(N4CCOC[C@@H]4C)cc3n2[C@@H](C)COC)cn2c(C)nnc12 1772633457 DNAXBDKSIXGTSX-KBPBESRZSA-N 451.535 2.319 0 1 JEAF O=C1CC[C@H](N2Cc3c(SCc4ccc(C(=O)N5CCOCC5)cc4)cccc3C2=O)C(=O)N1 1857560736 RLKMQWBXVWBATG-FQEVSTJZSA-N 479.558 2.212 0 1 JEAF COC(=O)CN(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br 96019968 QLXRDZFBRPECPH-UHFFFAOYSA-N 479.356 2.453 0 3 JEAF COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)Nc3cc(C)on3)nc2c1 2971100 MQEIFVGLUJTOAF-CQSZACIVSA-N 458.496 2.389 0 1 JEAF CC(=O)N1CCC(C(=O)N[C@H]2CCN3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]3C2)CC1 25184817 ADQUAEDIEZGSGC-MAUKXSAKSA-N 482.459 2.260 0 1 JEAF biogenic COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cc(C)n(C)n4)[C@H]2C(=O)N3)cc1 33935517 MFGFGYJRFRLCPP-IRLDBZIGSA-N 459.506 2.369 0 1 JEAF biogenic CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccncc4)CC3)c(F)c2)C(=O)O1 34271925 SWUKQVBWFKSGGN-BFJGLSHQSA-N 467.501 2.044 0 1 JEAF C[C@@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 36378750 MHRXJYCBHPYIQC-YIFDKJNZSA-N 482.614 2.227 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95727852 HAKSPKZLEOSVQM-PMAPCBKXSA-N 482.581 2.249 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccccc1 95820475 FPTGZRBRZNZGFM-AXHZCLLHSA-N 489.638 2.339 0 1 JEAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95848030 RBXDDGURSNBVCE-HOIFWPIMSA-N 461.584 2.235 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccccc1 95884968 REVVSBISZWYCDK-BLKABHOGSA-N 460.552 2.013 0 1 JEAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)c(C)n1C)CC2 145074870 RJGLNSNPZNKTGL-UHFFFAOYSA-N 461.570 2.492 0 1 JEAF O=C(c1ccco1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 148341818 JBFODBAQBDBYHQ-UHFFFAOYSA-N 465.485 2.049 0 1 JEAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCN1CCNC1=O)C21CC1 168497687 HCPWOAREJCGMRF-XMTFNYHQSA-N 473.371 2.357 0 1 JEAF COc1cc(OC)cc(-c2ccc3c(c2)[C@H](CC(=O)OC[C@H]2CO2)C(C(=O)OC[C@@H]2CO2)=C(N)O3)c1 169291611 YIOXJOBFDHDPDY-DYXWJJEUSA-N 497.500 2.291 0 1 JEAF Cn1nc(-c2nc3cc(I)cnc3[nH]2)c(I)c1C(=O)O 587180432 QUWRSXWYSYQYSG-UHFFFAOYSA-N 495.018 2.266 0 1 JEAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587615126 WBYSOCUYCBDXDX-GTCCEBARSA-N 487.511 2.487 0 1 JEAF CCc1cc(-c2noc(-c3ccc(CN(C)C)cc3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 653845461 LUZKKFRDQURGIX-NRFANRHFSA-N 482.581 2.493 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4Cl)[C@@H](O)[C@@H]3O2)cc1 2356292918 AYNFPRCMQYMISO-UTSLEPAISA-N 460.958 2.431 0 1 JEAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccco1 2356858203 SXEBZQDGUCVUFZ-VPHKFGTKSA-N 463.582 2.241 0 1 JEAF C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1 15953057 JUYCUCIIDVKTRO-INIZCTEOSA-N 499.568 2.401 0 3 JEAF CCCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26188695 ARNBBFYDHDUDRV-UNRSLSIHSA-N 493.453 2.434 0 1 JEAF O=C(NOC[C@H](O)CO)c1oc2ccncc2c1Nc1ccc(I)cc1F 84739958 MOKOPMFVODBALH-SNVBAGLBSA-N 487.225 2.330 0 1 JEAF in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc2cccnc2c1 95860620 PJEXWGOYWCOKCP-ZYLNGJIFSA-N 480.613 2.483 0 1 JEAF O=C(NCc1ccncn1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1CC1CC1 95884514 URDKMROJZUNSLX-HFOXQMJASA-N 489.551 2.134 0 1 JEAF COc1cc([C@H]2[C@H]3C(=O)[C@]4(O)OC[C@H]2[C@H]4C=C3[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O 102945098 LNLXUVRWFZAUFM-KFANVKFOSA-N 466.442 2.020 0 1 JEAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](OC(C)=O)[C@@](C)(O[C@@H]3[C@H](C)O)[C@H]2O)c1C 238756701 UKPVUEBWITXZRF-IGBRSCJSSA-N 476.522 2.071 0 1 JEAF CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CCC[C@]3(CO3)[C@]2(CO)[C@@H](OC(=O)C(C)C)C[C@]1(C)O 238774516 IEVOIZMETCMOBR-KCNFHIIESA-N 494.581 2.068 0 1 JEAF CC[C@@H]1CN(C(=O)[C@H](C)O)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(C)C)c3)cc12 261177439 VFWRNEZRIMLXRO-CSODHUTKSA-N 481.601 2.373 0 1 JEAF COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N=c4cnn(C(C)C)[nH]4)cc3C2)c1 473119710 BKDWQJQLUAPSEF-UHFFFAOYSA-N 455.540 2.175 0 1 JEAF COCCn1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cnc(N3CCOCC3)cc21 1772649691 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CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)Nc1ccccc1 29050183 TZECMPXWOWIGQL-HXUWFJFHSA-N 465.558 2.203 0 1 JEAF COc1cc([C@H]2c3cc4c(cc3[C@@H](NCCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 31851266 PGHGGOHEWBODPG-YMPRXVIZSA-N 470.522 2.265 0 1 JEAF COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)CSC 33925993 GZOSLAQJGMORBZ-SZMVWBNQSA-N 494.639 2.027 0 1 JEAF biogenic CCCCCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48999276 OWQWQBMVZOWMLP-FTVAOMEISA-N 469.542 2.106 0 1 JEAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 82213839 NVQOFKYKICRPFI-NHTMILBNSA-N 476.533 2.135 0 1 JEAF O=C(CN1CCN(Cc2ccc(Br)cc2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 84689935 IFCNOICGNXZSKK-UHFFFAOYSA-N 497.397 2.178 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2ncc(Br)cc2C1=O 95728245 FHZSMPCPGRLCGK-GLJUWKHASA-N 477.359 2.231 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O 95856961 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466.571 2.049 0 1 JEAF CC(C)CCc1ccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@](O)(CO)[C@H](O)[C@@H]3OCc3ccccc3)c2c1 2356294369 OSSNGVDDHISTRN-DLGLWYJGSA-N 499.560 2.180 0 1 JEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)COc1ccc(Cl)cc1 61904214 LDJSJIHQYDGZID-NRFANRHFSA-N 464.927 2.150 0 3 JEAF O=C(C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1)N1CCCN(Cc2ccccc2)CC1 201439240 KSDTYTVEWNHDJZ-UHFFFAOYSA-N 498.605 2.256 0 3 JEAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 787646 TUQSCSBABRRKFM-GMAHTHKFSA-N 471.598 2.257 0 1 JEAF CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 3413659 SCLJDCVGHJFJAL-UPQFZMOLSA-N 469.538 2.066 0 1 JEAF C/C(=C\[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 42887718 FKOIPTZIIRRZCV-URSYWACRSA-N 493.597 2.057 0 1 JEAF O[C@@H]1[C@@H](CSc2ccccc2Cl)O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 49785456 NMTNPAHNJJHGSR-AUFSPBJRSA-N 463.947 2.092 0 1 JEAF O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc(N2CCOCC2)c(F)c1 66114599 JPMJELIDHBAGPA-INIZCTEOSA-N 453.467 2.105 0 1 JEAF C[C@@H]([C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H](C)CO 95635818 WPKOZIBAIWHRJZ-DBHCJOAMSA-N 496.685 2.362 0 1 JEAF in-vitro COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2 95687643 BTKTWSKQBWPIDP-GSHUGGBRSA-N 475.586 2.404 0 1 JEAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95735804 LKDAMHONCJEZRZ-XEZPLFJOSA-N 457.369 2.116 0 1 JEAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95796807 UZIFITQVLPAXSK-HOIFWPIMSA-N 483.569 2.472 0 1 JEAF COc1ccc(CN2CC3(C2)CN(C(=O)CN(C)C)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 95865739 WNDAWMYOEXWEEQ-QHCPKHFHSA-N 478.593 2.376 0 1 JEAF CC(C)CN(CC(C)C)C[C@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccccc1 95871080 SQBWCQROZHGTAU-HXUWFJFHSA-N 469.586 2.273 0 1 JEAF O=C(Nc1ccccc1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@H]1CO 95906860 FPUMQEXGOLJBEM-RLLQIKCJSA-N 451.520 2.224 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(C3CCCC3)C1=O)N2 100425382 YDWVKMORQWIXSV-GOEBONIOSA-N 494.595 2.336 0 1 JEAF Cc1ccc([C@H]2[C@@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)o1 110928405 LGUXUAJHOPXUTN-GOTSBHOMSA-N 476.533 2.366 0 1 JEAF O=C(NC1CCCCC1)NS(=O)(=O)N1CCC(CCNC(=O)c2cccc3c2OCCO3)CC1 169343423 HNGMGTBTTBHTKE-UHFFFAOYSA-N 494.614 2.166 0 1 JEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ncccn5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 253637177 FHOAIIUVJNMYMA-DMFJTQCBSA-N 478.593 2.354 0 1 JEAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 299875046 CKCBGQFQHREIHJ-PTUXOGIPSA-N 489.613 2.366 0 1 JEAF CC[C@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 504108532 MQMVWMSTMQUXLU-GQSCTRQFSA-N 494.548 2.006 0 1 JEAF biogenic Cc1nc([C@@H](C)n2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)n[nH]1 621431765 HVJWAWHKYXHDSA-LLVKDONJSA-N 488.430 2.381 0 1 JEAF C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@]2(CCc3cc(C(N)=O)ccc32)C1=O 1857632078 FEPDYVAGHNCHJR-YHAMSUFESA-N 460.534 2.306 0 1 JEAF C[C@@H]1N[C@H](CCCCCC[C@H](CO)CC[C@@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@@H]1O 2356292069 DMPNPVRKYFACHV-YVIDDRJESA-N 485.710 2.155 0 1 JEAF COc1cc(O)cc([C@@H]2Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3O[C@@H]2CO)c1 2356415586 OZUNHAWIRUDPHS-GATIMQMVSA-N 482.441 2.363 0 1 JEAF COC(=O)[C@]12[C@@H]3[C@@H]4OC(=O)[C@]3(C)C[C@@H]3[C@H](C)C5=CC(=O)OC(C)(C)C5=C[C@H](O[C@]1(O)[C@H](C)O4)[C@@]32C 2356788055 BVFYUUOKLFRDFO-WLQOOSFZSA-N 488.533 2.021 0 1 JEAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 2356822145 FSSJPWGMPIQKKG-PFATUAPWSA-N 476.577 2.127 0 1 JEAF O=C(COC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1)NCCN1CCOCC1 2356844833 CASLYXWOAIJFIR-UHFFFAOYSA-N 457.510 2.007 0 1 JEAF Cc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@H]32)cc1Cl 2356856615 SBXDPTLZXNMUTA-JOZSIVFUSA-N 459.999 2.480 0 1 JEAF CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(CCO)CCO)cc1 14974825 BKMVVZCNLNNZIC-UHFFFAOYSA-N 474.945 2.345 0 1 JEAF CCC(=O)N(c1ccccc1)C1(c2nccs2)CCN(CCn2nnn(CC)c2=O)CC1 26572082 XDPBWUYSDQVRRF-UHFFFAOYSA-N 455.588 2.351 0 1 JEAF 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]([C@@H]3C[C@@H](OC)O[C@H]3OC)C[C@]21C 28702053 QNTIXTKRQLQUOI-NSPHMFEMSA-N 496.553 2.016 0 1 JEAF Cc1ccc(CNCC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1 28952325 PPJQDLFXARGOSQ-IBGZPJMESA-N 464.488 2.202 0 1 JEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)NCCCN4CCN(C)CC4)C3)co2)cc1 82069480 UKCHVLDDRIREBB-NRFANRHFSA-N 453.587 2.256 0 1 JEAF COc1cccc(C(O)(c2cccc(OC)c2)[C@@H]2CCCN2C(=O)CCCn2ccc(=O)[nH]c2=O)c1 84654223 JWPYIIUESRRXAK-QHCPKHFHSA-N 493.560 2.261 0 1 JEAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@](O)(CN[C@]3(C)CCN[C@H](N)C3)CC(=O)O)CC2)CC[C@H]1O 85487930 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CC1(C)CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2S1(=O)=O 201488893 MOLOWYLYRIMCBD-UHFFFAOYSA-N 459.543 2.464 0 3 JEAF O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1F 591438 ZIGSBBKEPNQXRG-UHFFFAOYSA-N 467.835 2.190 0 1 JEAF in-vivo CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 755843 LEXGSLOOYDCHSX-UXHICEINSA-N 464.994 2.232 0 1 JEAF CC(C)(COc1ccc(-n2ccnc2)cc1)NC[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 26024938 DFMWOTVQIINEOY-FQEVSTJZSA-N 474.583 2.431 0 1 JEAF 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]([C@@H]3C[C@@H](OC)O[C@@H]3OC)C[C@]21C 28702051 QNTIXTKRQLQUOI-RTUMYQEZSA-N 496.553 2.016 0 1 JEAF CC(C)[C@H]1NC(=O)[C@H](C)[C@H](O)C[C@@H]([C@H](C)CCCC[C@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 29041892 JKARYSQDCYPQGG-UOUVBWGTSA-N 454.608 2.008 0 1 JEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@H]21)C(C)(C)C 40863050 DBXXUGWDADCOGA-YZUZWNONSA-N 457.619 2.351 0 1 JEAF CC[C@@]1(OC(=O)[C@H](C)n2cncn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 40863977 XWSLOZTXVVRGAB-SXBQZSJRSA-N 471.473 2.483 0 1 JEAF COC(=O)[C@@H]1c2cc(/C=C/C(=O)NCCCCNC(=N)N)ccc2O[C@H]1c1ccc(O)cc1 43197866 NUJFXJZNVREWNB-XBFPQHCXSA-N 452.511 2.175 0 1 JEAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1 43527496 MYHIOIMRHHWARG-AOHZBQACSA-N 477.613 2.333 0 1 JEAF biogenic COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCO)c(OC)c1OC 82210321 VQILHJMXCLOPKV-LTVLFBMZSA-N 490.597 2.401 0 1 JEAF C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95677443 UDMIDSQAUXVXMN-KRDZULTMSA-N 453.495 2.489 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95687017 BCMMZURQTUEPCC-DMPWYTOCSA-N 469.542 2.081 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95691924 AWYPCRXSVTZAPT-SPEDKVCISA-N 491.633 2.111 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 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2.087 0 1 JEAF CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc(C(N)=O)n1)OCOC(=O)C(C)(C)C 96913256 HGLDLQJWFZOLET-BQYQJAHWSA-N 474.451 2.253 0 1 JEAF O=C(NC[C@H](O)CO)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764921 WTSCBGVEFWRHQA-FQEVSTJZSA-N 456.587 2.229 0 1 JEAF CCOC(=O)[C@@H](C)O[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 169337708 LYSNRUZZVLTEPV-UDPIOQTASA-N 480.410 2.471 0 1 JEAF Cc1c([C@@H](O)CN2C[C@H]3C[C@@H]2CN3C[C@@H](O)c2ccc3c(c2)C[C@H](C)OC3=O)ccc2c1COC2=O 205504957 WJAVGKMVVNZROZ-ZJAJDLDBSA-N 492.572 2.292 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(F)cnc4[nH]3)cccc12 586934043 BNGAXZULJRNKKR-MRXNPFEDSA-N 456.503 2.211 0 1 JEAF O=S(=O)(c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1)C(F)(F)F 587181842 FOUFPQLVMZHZFI-UHFFFAOYSA-N 486.169 2.329 0 1 JEAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(C(C)=O)CC1 1857761711 JIHSBBSQXFONQF-UHFFFAOYSA-N 474.631 2.120 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356645271 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COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)NC(C)C)n2)cc1OC 95755364 YYUJICZJVAKSLQ-INIZCTEOSA-N 458.563 2.432 0 1 JEAF CCCN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1cn(C)cn1 95880505 FDABBZNUFBWLDW-VLYJIQRVSA-N 493.583 2.120 0 1 JEAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95900045 BBGNEXOMHSTGIT-OPMXSGTGSA-N 464.515 2.099 0 1 JEAF O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCN[C@H](C(F)(F)F)CC2)cc1 96271678 ORDWPEHFKJXJKD-KRWDZBQOSA-N 457.478 2.318 0 1 JEAF CC1(C)CC(=O)C(/C=N\CCN2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)=C(O)C1 102364260 VESSFWXVBPVOEG-GBAJOOFISA-N 470.545 2.347 0 1 JEAF CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2Cc3c(C)ccc(C)c3[C@H]3[C@]4(O)OC[C@@]23[C@@H]1C1(CC1)[C@H]4O 103567273 STRRLWSZGQUEPP-QWKPDOMJSA-N 456.535 2.303 0 1 JEAF biogenic,in-vitro CC(C)Cn1c(=O)n(C)c(=O)c2nc(C(=O)N(C)CCCO)c(Cc3cccc4ccccc34)nc21 299834683 VCOKVKXIAZFTHY-UHFFFAOYSA-N 489.576 2.345 0 1 JEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)CC2)CC1 586956057 RRYRYEINBFLWEP-UHFFFAOYSA-N 485.513 2.197 0 1 JEAF Cc1cccn2c(=O)c([C@@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)c(N3CCSCC3)nc12 962908261 UWFSUWOEPISBLP-QFBILLFUSA-N 454.527 2.384 0 1 JEAF CC(=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@H](C)C2=O)CO 2356743693 XMQYQZWCUZLFBV-FFXTYQHASA-N 466.571 2.050 0 1 JEAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@@H]12)c1cccs1 2356815133 CPBHSHXZTXJWSI-ISARSNTHSA-N 462.528 2.269 0 1 JEAF O=c1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2n(Cc3ccccc3)[nH]nc1-2 103947661 PCJIEMFUJMSSBY-MRXNPFEDSA-N 468.514 2.222 0 3 JEAF CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NCCO)c1ccc(F)cc1 34643617 ZBJFIEZBIWHFJJ-WXFUMESZSA-N 481.568 2.132 0 1 JEAF Cc1ccsc1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 45335509 AULZXGZQARFQRV-LHKMKVQPSA-N 468.984 2.334 0 1 JEAF C[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@H](O)[C@H](O)[C@H]1O 59763241 FRKNVAWDQIICIE-BDDRNLNBSA-N 498.484 2.262 0 1 JEAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O 82166316 MNGJVCASERSWQV-CVDCTZTESA-N 458.603 2.423 0 1 JEAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95861376 BRYKRAAGJVMQDR-VBURHUQHSA-N 484.553 2.428 0 1 JEAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 95889193 VMOJYYAHSCCHBK-CUWPLCDZSA-N 487.578 2.313 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95891741 SYGWJDNQUITLCA-JMUQELJHSA-N 499.539 2.498 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 95899480 UKJFSDXTXDTYFT-FEGXGRLVSA-N 471.598 2.412 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1ccc2nccn2c1 96282760 SZHOWKBTMPZTTM-UHFFFAOYSA-N 477.546 2.329 0 1 JEAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@](O)(c3cnccn3)CC2)C1 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Cc1c([C@@H](O)CN2C[C@@H]3C[C@H]2CN3C[C@H](O)c2ccc3c(c2)C[C@H](C)OC3=O)ccc2c1COC2=O 205504893 WJAVGKMVVNZROZ-ZAJONANASA-N 492.572 2.292 0 1 JEAF Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cnn(CCO)c3)n(-c3ccccc3)c(=O)c12 224353473 IPQOZTKCGDRACV-INIZCTEOSA-N 471.525 2.195 0 1 JEAF COc1cc(-c2noc3ncn(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)ccc1OC(C)=O 299856573 CUFQRLPTBPJEHQ-UHFFFAOYSA-N 476.445 2.338 0 1 JEAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(S(N)(=O)=O)cc4)c3cc21 473118892 LUWMLLVIYPQKMX-UHFFFAOYSA-N 471.495 2.272 0 1 JEAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586936973 PDLGESHPLANWDS-WBVHZDCISA-N 485.975 2.394 0 1 JEAF CCCCNS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1 586941924 DUBPHMHMRLFCTL-UHFFFAOYSA-N 471.992 2.211 0 1 JEAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(S(N)(=O)=O)c5[nH]4)nc3n2)cn1 587130441 MISTVKBSVHPQQX-UHFFFAOYSA-N 487.496 2.254 0 1 JEAF O=C(O)c1cccc(-c2cccc(-n3c(ON4C(=O)CCC4=O)ccc3ON3C(=O)CCC3=O)c2)n1 587938277 SZRZZQDDFQFIGE-UHFFFAOYSA-N 490.428 2.123 0 1 JEAF Cc1c(C(=O)N2CCc3nc(-c4ccncc4)sc3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857617352 GXZBUWAOKXHYDZ-UHFFFAOYSA-N 458.507 2.234 0 1 JEAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(C(F)(F)F)cc4)C3)C2=O)cc1 2356518068 DREIOMBRBNBYAW-TZIWHRDSSA-N 489.494 2.273 0 1 JEAF CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(N(C)C)cc3)S[C@@H]12 2356824209 GTNRMQZRVWIMRL-TWGBQZSLSA-N 454.596 2.405 0 1 JEAF CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 2491651 KDSFXYJZLOBHJW-FQEVSTJZSA-N 460.575 2.271 0 1 JEAF O=C([C@@H]1CCCN1C(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1)N1CCCC1 13491613 YVVDWZDGEIWMOE-VXKWHMMOSA-N 466.582 2.141 0 1 JEAF CON1C(=O)C[C@]2(C(=O)N(Cc3ccc(Br)cc3F)C(=O)c3ccccc32)C1=O 13601231 ABTRLWPIJHMXJM-FQEVSTJZSA-N 461.243 2.329 0 1 JEAF CC(C)c1nnc(C(=O)[C@@H](NC(=O)Cn2c(-c3ccc(F)cc3)ncc(N)c2=O)C(C)C)o1 13862567 RUXKDOVSNSKYJL-KRWDZBQOSA-N 456.478 2.162 0 1 JEAF O=S(=O)(NS(=O)(=O)N1CCc2ccc(Cl)cc2C1)N1CCc2ccc(Cl)cc2C1 28242404 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2.467 0 1 JEAF COc1ccc(C(=O)C2CCN([C@H]3CCN(CC(=O)Nc4noc5ncccc45)C3=O)CC2)cc1 207798287 PEXQUNPMXRQTME-FQEVSTJZSA-N 477.521 2.366 0 1 JEAF CNc1nc(-c2nc3cnc(N4CCOCC4)cc3n2Cc2cccnc2)cn2c(C)nnc12 209326757 HWYPQYNAVWQEKO-UHFFFAOYSA-N 456.514 2.166 0 1 JEAF OC[C@H]1O[C@@H](O[C@@H]2CCCCc3ccc(c(O)c3)Oc3ccc(cc3)CC2)[C@H](O)[C@@H](O)[C@@H]1O 238742367 LBTRYJKNVASGDU-SQESJSQNSA-N 460.523 2.029 0 1 JEAF COc1ccccc1N1CCN(CCCON2C(=O)[C@@H]3[C@H]4C(=O)C[C@@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 253668061 VARSBEQERZZGBX-TWSVDDHJSA-N 469.582 2.375 0 1 JEAF CCOc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)CC1 653709090 BHTLDHJPBYJAPF-CPJSRVTESA-N 470.545 2.175 0 1 JEAF Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@](=O)CC(=O)O)cc3)n2C)c(F)c1F 1857589745 LYLMQABHENFUQX-QLCIJSRNSA-N 450.463 2.421 0 1 JEAF Cc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(OC(F)(F)F)cc4)C3)C2=O)o1 2356581395 UPHUSBUYIJQPST-VQIMIIECSA-N 479.455 2.045 0 1 JEAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 760589 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493.601 2.337 0 1 JEAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95907871 RFHDZNJROOVZQK-LUQKVYGDSA-N 477.464 2.430 0 1 JEAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cccc(F)c2F)c2ccccc21 144015497 LUAVFJZNQDJAIW-UGSOOPFHSA-N 456.453 2.096 0 1 JEAF O=c1[nH]c(O)c(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)s1 169716813 RCIZXISTZHLPND-FQEVSTJZSA-N 471.579 2.437 0 1 JEAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cnc(Cl)[nH]c-2n1 586938616 WYVBGZLTOZSVSF-LLVKDONJSA-N 464.356 2.066 0 1 JEAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963031737 RIJCLZIYNXEOQY-LDGVHTGRSA-N 454.523 2.191 0 1 JEAF COc1cc2c(cc1OC[C@H](O)CN1CCN(c3ccccc3OC)CC1)C(=O)[C@@H](C)OC2 1857613890 LZCPWDCONVMGNN-IEBWSBKVSA-N 456.539 2.367 0 1 JEAF O=S(=O)(N[C@@H]1CO[C@H]2[C@@H](n3cc(COc4ccccc4)nn3)CO[C@@H]21)c1cccc2cccnc12 2356814737 CKTUCMPLWXXWJU-JDBUVZGPSA-N 493.545 2.091 0 1 JEAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NC[C@@H](O)CO)cc1 774426 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CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 116100209 ONHDRHAEHNKPSR-UHFFFAOYSA-N 450.344 2.355 0 1 JEAF C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118913653 ZFFFJLDTCLJDHL-PGRXZFSLSA-N 496.641 2.304 0 1 JEAF in-man COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(Cc2nncn2C)C1=O 140759342 HXGUNHVCMPXWIO-NSBKXYHSSA-N 458.566 2.261 0 1 JEAF O=C(N[C@H]1CN(C(=O)OCc2ccccc2)CCNC1=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 147801398 AXJMXQMYKLUCIH-QFIPXVFZSA-N 484.516 2.492 0 1 JEAF O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)N2CCCCC2)CC1 148938733 SFAXKYYMADUSJX-UHFFFAOYSA-N 482.560 2.222 0 1 JEAF CN(CC(=O)N(C)[C@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@H]1N)Cc1csc(-c2cccs2)n1 206242105 YPPXPHRUYDFXEC-WOJBJXKFSA-N 498.634 2.167 0 1 JEAF Cc1cc(O[C@@H](C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)ccc1F 299835398 VKBQSAJQJLXNTB-KRWDZBQOSA-N 484.528 2.183 0 1 JEAF CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C(O)=C2C=C(O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 299854137 UTLUORJVELRAHJ-RMMZFUNASA-N 456.532 2.212 0 1 JEAF COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCN3CCNCC3)CC2)nc2ccccc12 473127972 XGSSNDFXZGUWAK-UHFFFAOYSA-N 485.588 2.399 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)[C@H](C)O)cc1 586936090 HCWGGCMVEYLGKN-BJOHPYRUSA-N 484.328 2.433 0 1 JEAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586936972 PDLGESHPLANWDS-RDJZCZTQSA-N 485.975 2.394 0 1 JEAF CC(=O)OC[C@@]1(O)[C@@H]2C(=C[C@H]1OC(C)=O)C(COC(=O)CC(C)C)=CO[C@@H]2OC(=O)CC(C)C 2356380527 JCQNBCPVSOEFPG-CDIGIKMISA-N 482.526 2.187 0 1 JEAF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(CO)[C@H]4[C@@H](O)C[C@]5(C)[C@H](c6ccc(=O)oc6)CC[C@@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356521698 IROGPDLPDYVVFG-YHUFDMSVSA-N 474.550 2.045 0 1 JEAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(C3CCC(F)(F)CC3)C2)C(=O)N1Cc1cccc(Cl)c1 2356765610 DFAOZPZKBBGEQK-QZTJIDSGSA-N 453.917 2.276 0 1 JEAF 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XVAUXIJIDQRFIA-UHFFFAOYSA-N 499.350 2.321 0 1 JEAF CN1[C@H]2CCN(Cc3ccc(C(=O)O)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)Nc1ccccc1 2356827758 IPCVNSIMFMNHTD-FUPPJEDESA-N 450.539 2.177 0 1 JEAF Cc1nc2ccc(CN(C)c3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1 13724756 DBDUDTXGCJFRIQ-SFHVURJKSA-N 488.447 2.194 0 1 JEAF Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 13821829 IDXSBDMSYRZLIU-INIZCTEOSA-N 490.513 2.317 0 1 JEAF CC(C)C(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N(O)[C@H]12 14824170 KKKXNFWTLBZDAQ-RDUQTRIHSA-N 488.500 2.385 0 1 JEAF biogenic COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)CCCN)C[C@H]2C(=O)N3)c(OC)c1 25204651 ZSTFAZRLRJYZSP-IERDGZPVSA-N 466.538 2.151 0 1 JEAF biogenic COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(Cl)c1 27411107 KGHLLVUWZFSJMY-IZMZENNZSA-N 499.844 2.307 0 1 JEAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1C[C@@H]2O 27723667 KERBBXIJUUJPDJ-RPWUZVMVSA-N 474.605 2.410 0 1 JEAF CCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC(CCCC2CCNCC2)CC1 29213390 BUZQWLPEIIBEPQ-FQEVSTJZSA-N 459.653 2.348 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(C)cc2)O[C@@H]1CO 95666109 YUJIZKQOPWWXBX-NQSCKRDGSA-N 477.583 2.402 0 1 JEAF CCC(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 95879971 RKCAGPOATKILFS-LBVMUVSTSA-N 453.514 2.223 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C(C)(C)C[C@]4(O)C=C(CO)[C@]23O)c(C)c1Cl 257515726 PSCSRVBGZZBKIW-OQMQFLSNSA-N 482.957 2.100 0 1 JEAF endogenous,in-man CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cn3)C[C@H]2C)cc1 261127475 KNDZXIWRAPLXIX-XXBNENTESA-N 493.608 2.411 0 1 JEAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCS(=O)(=O)C1 261186298 XNKJYDSSCQLJQZ-VAMGGRTRSA-N 477.627 2.037 0 1 JEAF Cc1csc([C@](O)(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C(F)(F)F)n1 587094444 RZJNCPHAWWLKEE-QGZVFWFLSA-N 476.502 2.341 0 1 JEAF Nc1ccnc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc12 587139855 QHHGBHWWCASGLZ-UHFFFAOYSA-N 456.297 2.130 0 1 JEAF Cc1ccc(OC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 61946385 YRBTUIBMTXMQGX-JQVVWYNYSA-N 473.574 2.242 0 3 JEAF CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1 15284458 QLOIOASGERKBSU-NYVOZVTQSA-N 455.555 2.162 0 1 JEAF in-vivo CCCCOC(=O)N[C@@H](CNC(=O)c1ccc2[nH]c(-c3ccc(C(=N)N)cc3)nc2c1)C(=O)O 27086140 JAKJVBIMWUPCDW-SFHVURJKSA-N 466.498 2.223 0 1 JEAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N3CCOCC3)o1)C2 28259070 WHPRGKJBWCUIRS-MRIJMHPNSA-N 492.576 2.303 0 1 JEAF CC(C)Oc1cc(N2CCOCC2)cn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 64526911 NWBWJYZLVJLKJR-UHFFFAOYSA-N 456.474 2.093 0 1 JEAF COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO 82196867 VQRVRWAEQWCHPD-WTIAFYNJSA-N 454.567 2.354 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 95899483 UKJFSDXTXDTYFT-IQKBUIRBSA-N 471.598 2.412 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3F)O[C@@H](CO)[C@@H]1O2 95900033 JARJBFCZGKRGQL-DOPDFTPFSA-N 471.529 2.027 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 95901589 NURZYHIHZDJTSB-YRGRZTQCSA-N 488.544 2.359 0 1 JEAF CC(C)c1ccc(OCC(=O)N2CCN(c3ncccc3C(=O)N3CCC[C@@H]3C(N)=O)C[C@H]2C)cc1 96910718 AHFPWQMSSZRPQT-AUSIDOKSSA-N 493.608 2.411 0 1 JEAF NCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)n3)c2)cn1 101503577 PEBCLSVMZAXFNO-OUKZJMTLSA-N 473.581 2.217 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169294893 GTKSQXWEKXVIIJ-MHFBBLOWSA-N 457.530 2.018 0 1 JEAF CO[C@@]12C[C@H]3[C@@H](CC[C@@]4(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 205184150 BBUCRDWWTBEVMK-GYXUKKMQSA-N 480.554 2.024 0 1 JEAF CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OCC[C@@H]1COCCN21 218209821 MPXUUMJYLCHFAB-CQSZACIVSA-N 472.571 2.125 0 1 JEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 256517718 ZHYCSYOPFIUANO-HPDJUWHNSA-N 463.615 2.102 0 1 JEAF O=C(N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1 299834354 LFNGSASLEZZGTL-UHFFFAOYSA-N 450.451 2.352 0 1 JEAF COc1cc([C@H]2CC(c3ccccc3)=NN2C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 299871027 XORRKUOTWYZTAF-GOSISDBHSA-N 488.504 2.079 0 1 JEAF O=C(N[C@@H](Cc1nc2cc(I)cnc2[nH]1)C(=O)O)OCc1ccccc1 587203512 QXZXLHBJADVXTN-ZDUSSCGKSA-N 466.235 2.485 0 1 JEAF NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 653721471 IWYSIRLFOMZCSF-UHFFFAOYSA-N 478.530 2.158 0 1 JEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2ccc(-n3ccnc3)nc2)N1 963666839 LYIOEXALDNMUGP-SONWIMMPSA-N 483.528 2.389 0 1 JEAF COCCn1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2nc(N3CCOCC3)ccc21 1772617772 RBMHSADQDPVHJD-UHFFFAOYSA-N 451.535 2.148 0 1 JEAF O=C(NC1CCCCC1)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3cccc(CN4CCCC4)c3)CO[C@@H]21 2356842677 MXBDXEVZAQWJGN-ACESQOTJSA-N 481.601 2.275 0 1 JEAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](Cc1ccccc1)C(=O)N2 756154 AKSMVEVDMRIHHP-JWQCQUIFSA-N 492.620 2.474 0 1 JEAF Cc1cc(F)ccc1NC(=O)CN1C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 8608211 KEZFWGWWFZTMDT-UHFFFAOYSA-N 461.515 2.073 0 1 JEAF N[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 17253780 BYVCWZZBFXRPON-JTKSJCOOSA-N 491.496 2.339 0 1 JEAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H]1CCCO1 36269549 CZPUWGZBBOMJKE-HSALFYBXSA-N 461.559 2.087 0 1 JEAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCO5)coc3c2)OC1(C)C 45337592 LBCBAKAIGPZLMU-WBADGQHESA-N 456.447 2.439 0 1 JEAF OC[C@H]1O[C@H](n2cnc3c(NCCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O 49015142 KPHZIZQRBICTDT-DYZUWXGSSA-N 459.506 2.052 0 1 JEAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236917 FHNUSXJCHWGQFL-BEFAXECRSA-N 450.967 2.130 0 1 JEAF COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CC=C[C@@]2(O)O3)ccc1O 85595399 SWTVQNHDEMIVOS-ZTMJKWRZSA-N 496.512 2.279 0 1 JEAF biogenic,in-vitro O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(F)c2F)CN1c1ccc(N2CCOCC2)c(F)c1 95590768 DTJQMMFBOSXXAF-ZDUSSCGKSA-N 489.447 2.383 0 1 JEAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95678405 VZUMNNKKGVSTKF-WJPUGNRLSA-N 475.448 2.206 0 1 JEAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95771089 QUOXJXBRTLYMMS-FGSXEWAUSA-N 491.633 2.415 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccccc1 95847953 NDLVDZGCUCQDCV-SVMVAKDDSA-N 475.611 2.410 0 1 JEAF CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1 95884529 KMPCXPGJDHNPDW-ADXHGGABSA-N 484.556 2.005 0 1 JEAF O=c1ccn(COCCCS(=O)(=O)C[C@H](c2cccc(OCC3CC3)c2)C2CC2)c(=O)[nH]1 96172672 WUZZCGQYRSNRQX-NRFANRHFSA-N 462.568 2.298 0 1 JEAF CN(C)Cc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1 112942477 UKYUBALRQLPWOA-UHFFFAOYSA-N 466.563 2.361 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCCO3)cc1 142229731 NXWGDZKFMHUYGA-YVTYUBGGSA-N 464.942 2.169 0 1 JEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)NCCc1ccccc1)C(C)C 144945858 SQPRJACUIDCUAT-TZYHBYERSA-N 450.583 2.178 0 1 JEAF C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CCOCC1 169694622 RWNZXDHIWFJWGA-HEJPQYQCSA-N 455.584 2.446 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NC[C@@H]5CCCO5)s4)nc23)N1 205035821 FMPCJKSNRDMGSK-XTIFCCNPSA-N 493.549 2.121 0 1 JEAF N#Cc1nc(-c2ccnc(Nc3ccc(CN4CCNC(=O)C4)nc3)n2)ccc1N1CC[C@H](F)C1 221973046 XRQJOYVRPVUISO-INIZCTEOSA-N 473.516 2.029 0 1 JEAF CCOC(=O)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C 253731992 DJMRPILNNPXOKI-CYBMUJFWSA-N 461.490 2.256 0 1 JEAF O=c1nc(O)ccn1[C@@H]1C[C@H](O)[C@H](CNP(=O)(Oc2ccccc2)Oc2ccccc2)O1 299806057 FYSSQQRJZMCREW-BJLQDIEVSA-N 459.395 2.453 0 1 JEAF COc1ccc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957224 SJFAGSJRTNNXQQ-UHFFFAOYSA-N 486.594 2.015 0 1 JEAF C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nn(-c4ccc(F)cc4)c(=S)s3)O[C@@H](C)[C@@H]12 618014907 NBWPGAYTLFUEFZ-OETUXUCNSA-N 469.589 2.011 0 1 JEAF CC1CCN(C(=O)[C@@H](CCn2cncn2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 1772620981 LKQQQELQFQUHTJ-MRXNPFEDSA-N 475.402 2.163 0 1 JEAF CC(C)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C)C(=O)O 2356555461 WPMOEVMARARLFO-XWFPCGQCSA-N 488.544 2.368 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]21 2356707045 GZFZYNNSPMGQAY-LOFOMJJBSA-N 464.511 2.007 0 1 JEAF CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1 72121443 CMEZYEOUBDGZNI-QFIPXVFZSA-N 476.577 2.312 0 3 JEAF O=C1CN([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)C(=O)c2c(Cl)cccc2N1 787238 MRPINWDRSKEBRG-OAQYLSRUSA-N 462.978 2.132 0 1 JEAF COC(=O)[C@@H](C)CN[P@](=O)(Oc1ccccc1)O[C@H]1C[C@@H](n2cnc3c(N)ncnc32)CO1 26155939 ABUYQMUSEOIEIS-XJECKBFXSA-N 476.430 2.298 0 1 JEAF Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)cn1 28094542 PEVVXCYQRODWTJ-UHFFFAOYSA-N 470.599 2.331 0 1 JEAF O=C(N[C@@H](Cc1ccccc1)C(=O)CSCC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1 28104052 STQFKBJPBVBXSG-VQTJNVASSA-N 454.548 2.406 0 1 JEAF O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1 36330721 VWNWSJKTVOWZOB-FQEVSTJZSA-N 460.575 2.107 0 1 JEAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccccc2)c1 36362686 ROOVAUUXNHFTAG-ZGXWSNOMSA-N 465.466 2.473 0 1 JEAF biogenic O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)C3CCC3)CC2)C(=O)N1 72141314 TUQNORHNSISTNL-UHFFFAOYSA-N 476.533 2.375 0 1 JEAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)NCCCN2CCN(C)CC2)cs1 82070757 WDUXYCYSELYUBX-KRWDZBQOSA-N 459.616 2.081 0 1 JEAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82086003 DVGSSYWDIMZZJO-OAQYLSRUSA-N 492.532 2.207 0 1 JEAF 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Nc1nc(N2CCN3C[C@@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585815 FARQWWRBQXFTDH-RDJZCZTQSA-N 464.505 2.480 0 1 JEAF CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O 26181661 XNRMCTLEAQZDHZ-HXUWFJFHSA-N 483.521 2.488 0 1 JEAF O=C1CN2Cc3cc(OCCCC(=O)N(CCN4CCOCC4)C4CCCCC4)ccc3N=C2N1 26851637 UVBUIXHERSTRPL-UHFFFAOYSA-N 483.613 2.272 0 1 JEAF CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O 29204931 WMZUABKVUWXPFL-LEWJYISDSA-N 472.586 2.363 0 1 JEAF CC(C)CCNC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 40488548 JQOFUZAKCVQZTH-MDAIXWLXSA-N 498.709 2.122 0 1 JEAF CCOC(=O)NC1CCC(NC(=O)c2cc(-c3ccnc(OC)c3)n3ncnc(N)c23)CC1 72317550 UOUCFNDSPAGXJQ-UHFFFAOYSA-N 453.503 2.169 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)c(OC)c1OC 82190669 LFQZDQKWTIVJHJ-BOPRLUCFSA-N 498.576 2.409 0 1 JEAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nnc4ccccc43)ccnc12 95594954 NIWKUUCRYBTXIE-UHFFFAOYSA-N 479.500 2.464 0 1 JEAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2 95834755 QUOXJXBRTLYMMS-NPPFBWRTSA-N 491.633 2.415 0 1 JEAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@@H]34)cc2)c1 95871542 VBVPPYGZVSHMHA-ARNLJNQMSA-N 450.535 2.286 0 1 JEAF N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F 96177959 WWEJERVWWLOAPT-MFMILTCTSA-N 452.527 2.455 0 1 JEAF OCCNc1nc(N2[C@@H]3CCC[C@@H]2CC3)c2nc(NCCO)nc(N3[C@H]4CCC[C@H]3CC4)c2n1 100406706 APQRSLHDLVNLMA-BALXVJCKSA-N 468.606 2.271 0 1 JEAF O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(F)c4)CC3)ccc21 118510668 MGPSUCMPNWMIRX-UHFFFAOYSA-N 461.515 2.091 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3ncccc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1 169699329 JKUDIMQVGUHOEB-JTQLQIEISA-N 466.493 2.475 0 1 JEAF Cn1nc(C(=O)O)c(I)c1-c1nc2ncc(I)cc2[nH]1 587180756 ZJIHZYKKTHIVBK-UHFFFAOYSA-N 495.018 2.266 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cnccc4C(F)(F)F)[C@H](O)[C@@H]3O2)cc1 2356290439 SGKOUKZEDFQBFY-XSRIEOKSSA-N 495.498 2.191 0 1 JEAF CC(=CCC[C@]1(C)O[C@]2(C[C@H]1O)OC(=O)c1ccc(O)cc1OC2=O)CC[C@@H](O)C(C)(C)O 2356520360 KOETYHVZDRODMQ-VSQYNUGQSA-N 464.511 2.343 0 1 JEAF CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)OC 2356769022 USCBZDVDPQNLLA-KPQYALRZSA-N 477.602 2.016 0 1 JEAF COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12467056 WWVDXHFEDMVXFQ-SMTRIPRVSA-N 498.557 2.278 0 1 JEAF CC(C)c1cccc2c1C(=O)N(COc1cccc(S(=O)(=O)N(C)CCN(C)C)c1)S2(=O)=O 26966956 VFRMBGFMMBMVRI-UHFFFAOYSA-N 495.623 2.173 0 1 JEAF CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(C)=O)CC4)c3n2)cc1 43072880 NNYPLMSOAFZNTE-UHFFFAOYSA-N 478.557 2.265 0 1 JEAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C 82236064 ZKKCFLLMKDDKSV-UZKOGDIHSA-N 490.670 2.373 0 1 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 82237173 BHQJKJRJVSTZJJ-VGSWGCGISA-N 484.622 2.193 0 1 JEAF Cn1c(N2CCO[C@@H](c3ccc(N4CC[C@@H](O)C4)cc3)C2)nc(-c2ccncc2F)cc1=O 113088578 IKULBKXKHJHKMR-XMSQKQJNSA-N 451.502 2.130 0 1 JEAF C[C@@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5C[C@H](O)[C@H](O)[C@H](CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C 118935094 UNBZAUBSKHTVIH-DQNYAUAASA-N 482.658 2.355 0 1 JEAF O=C(c1ccccn1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 149201054 YTSCLGTXLPKTMU-UHFFFAOYSA-N 490.539 2.241 0 1 JEAF CCC[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)n1c(O)c(CCCNC(=N)N)[nH]c1=O 169721777 QECDBWBCLFRPDL-HXUWFJFHSA-N 468.602 2.145 0 1 JEAF CC(=O)Oc1ccc(C[C@H](OC(C)=O)C(=O)OCc2nc(C)c(C)nc2C)cc1OC(C)=O 210778565 ZYRPBBDZUTXVOH-QFIPXVFZSA-N 458.467 2.470 0 1 JEAF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)OCC[S@@](=O)CC3(C)COC3)cc2)no1 299824544 BKONWMJLROUJCT-GDLZYMKVSA-N 457.530 2.118 0 1 JEAF COc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1 586936081 NRYNBOCQOBMWJE-MRXNPFEDSA-N 468.539 2.081 0 1 JEAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)ncnc2[nH]1 586938924 XXBOYPFYUGYQDA-NSHDSACASA-N 464.356 2.114 0 1 JEAF CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714327 OIGFLCVOPOMNQU-PXAZEXFGSA-N 461.393 2.275 0 1 JEAF C[C@@]1(c2ccc(S(=O)(=O)N3CCNCC3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760179 DLQPORTWZIAUJW-FPOVZHCZSA-N 467.513 2.190 0 1 JEAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](OCc1cc(F)cc3c1OCOC3)CC(=O)N2 1772602829 GGHNDEIHCIKSNC-CQSZACIVSA-N 451.418 2.453 0 1 JEAF CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1 1772633628 IOJDBQXYEIGVNQ-UHFFFAOYSA-N 471.539 2.132 0 1 JEAF C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccccc2C(F)(F)F)C1=O 1857545001 HJRKJRRVVLTMET-SFHVURJKSA-N 455.414 2.003 0 1 JEAF Cn1[nH]nnc1=Nc1nccc(-c2ccc3c(c2)C(=O)N([C@@H](CO)c2cccc(Cl)c2)C3)n1 1857570770 FZQGHJSCUGZASL-IBGZPJMESA-N 462.901 2.175 0 1 JEAF COc1cc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3C)NC(C)=O)CC2)cc(OC)c1OC 6551195 MNGDNPIWIWVGMA-QFIPXVFZSA-N 497.592 2.489 0 3 JEAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)c(OC)c1OC 4049082 OVQHKEPWIMZBMW-IFMALSPDSA-N 469.538 2.253 0 1 JEAF CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(CCOC)C(=O)N2C1=O 13812888 ZLUZHRXRIKIPHT-MEFYPOPPSA-N 493.560 2.156 0 1 JEAF CC(C)CCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N1 14686673 SCHMCJIVWBGMAV-LGVFNWMJSA-N 495.709 2.132 0 1 JEAF biogenic CC(=O)OCC1=CO[C@H](OC(=O)[C@@H](OC(C)=O)C(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 14771185 VSUJAXGURPSNJL-AQTBKIRRSA-N 480.510 2.204 0 1 JEAF endogenous,in-man O=C1[C@@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)CCN1CCNc1ccncc1 25981118 KFSVFJJDFLPQQL-ZDUSSCGKSA-N 451.961 2.336 0 1 JEAF COc1cccc(-n2c(=O)n(Cc3ccccc3C)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F 28116210 YGCSWHSHSWSFCM-FQEVSTJZSA-N 476.508 2.365 0 1 JEAF CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)nc2n(CCCOC)c1=O 43021868 ATJXEJOSDSEZMI-UHFFFAOYSA-N 478.509 2.022 0 1 JEAF C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCN(C(C)=O)CC1 44681433 WYRCODFFRXLDPL-WDOULJOOSA-N 490.670 2.237 0 1 JEAF biogenic Cc1cc(C)c(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)c(C)c1 71330603 OJOLVZUABFKYBK-VWLOTQADSA-N 498.693 2.450 0 1 JEAF O=C1CCCN1CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208563 DKAIUHFBVJHNRH-HXUWFJFHSA-N 463.513 2.399 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95661392 OXKAOHVNWAVCBO-PONJGIIJSA-N 469.542 2.081 0 1 JEAF C[C@H](NC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1ccccc1 95678069 YLLZUOSUTCBCJJ-CEDBRAGKSA-N 450.532 2.280 0 1 JEAF CN(C)C(=O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1 165860265 AOJBBTWIUODATD-AWNIVKPZSA-N 479.562 2.210 0 1 JEAF CCCN(CC1CC1)[C@H]1Cc2ccc(O)c3c2[C@@H]2[C@@H](O3)[C@@H](NC(=O)/C=C/C(=O)OC)CC[C@@]12O 169325276 VCTIVTGDNPMZLK-SBTKGDPZSA-N 470.566 2.022 0 1 JEAF COc1cc2nc(N3CCN(C(=O)c4cc5ccc(O)cc5oc4=O)CC3)nc(N)c2cc1OC 199429559 CNMNBFPDHZVEGX-UHFFFAOYSA-N 477.477 2.004 0 1 JEAF CCN1C[C@@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@@H](OC(C)=O)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@@H]2OC)[C@@H]14 257507866 OWWYREKLGMILGW-PKPCQGEVSA-N 491.625 2.235 0 1 JEAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(C(=O)O)c2[nH]1 587045203 FWRAQXVIPSBSQM-VERUCKTNSA-N 488.614 2.273 0 1 JEAF COc1cc(Cl)c(-c2noc(N)c2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC 1772593628 WCTZFYOPIMOTFD-UHFFFAOYSA-N 452.876 2.494 0 1 JEAF COC(=O)[C@]12[C@@H]3[C@@H]4OC(=O)[C@]3(C)CC3=C(C)C5=C(C[C@H](O[C@]1(O)[C@@H](C)O4)[C@]32C)C(C)(C)OC(=O)C5 2356805705 VKBVOVVIAJLSTD-ZWSTUBJGSA-N 488.533 2.310 0 1 JEAF O=C(NCc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]21 2356861937 UVJIWMSBBCXLSV-BCYZHJNNSA-N 465.497 2.195 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 95694115 IBNJZESYQXVKKB-CSODHUTKSA-N 476.553 2.106 0 3 JEAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C 787262 UBEBVZASQQILIU-VQTJNVASSA-N 464.994 2.232 0 1 JEAF COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4cnn(C)c4C)CC3)C2=O)c1OC 11871153 IZYCBZGBRWFOJM-DEOSSOPVSA-N 455.559 2.468 0 1 JEAF Nc1nc(N)c2nc(COC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cnc2n1 13474499 ATNIXNOZVBVAAE-GOSISDBHSA-N 473.493 2.165 0 1 JEAF CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O 29411238 JGESUXRXNORBLL-QEGGNFSNSA-N 498.601 2.296 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4c(c3)NCCNC4=O)nc2n1 59258213 CRDNWJLNQAZYLJ-IRXDYDNUSA-N 489.580 2.297 0 1 JEAF N[C@@H](CCC(=O)O)C(=O)Oc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1 72125053 XKGRVLBPNQFUPA-AEFFLSMTSA-N 451.522 2.466 0 1 JEAF CCOCCN(CCOCC)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccc(F)cc1 82140263 TWLWWCSCZZLATH-UHFFFAOYSA-N 461.538 2.346 0 1 JEAF OC[C@H]1O[C@H](Oc2ccc(-n3ccc4cc(C(F)(F)F)ccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O 84652787 KKQPGSKTYRQUAW-SLHNCBLASA-N 473.831 2.481 0 1 JEAF O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCN(c2ccncc2)CC1 84690565 DCRKSTFXDNYHDN-UHFFFAOYSA-N 455.367 2.358 0 1 JEAF CC(C)C(=O)c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N[C@@H]12 85564444 FDESYNZCSDCHOM-WIHNFGFPSA-N 472.501 2.283 0 1 JEAF O=C(OCc1ccccc1)[C@H]1/C(=C2\CO[C@H](CI)C2)O[C@@H]2CC(=O)N21 205375701 GWGNBTHOPHGFDX-RVJUWQDWSA-N 455.248 2.165 0 1 JEAF Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)OCc4cc(CCC(=O)O)ccc4O3)O2)c(O)nc1=O 261177349 VEDIEJLAXGGJHK-HXXABOLISA-N 464.367 2.462 0 1 JEAF C[C@]1(O)[C@H](Nc2nc(NC3CCC3)nc(O)c2-c2nc3ccccc3s2)C[C@H](CO)[C@H]1O 1772599765 GSGUOUAISDVHHA-IRQJKIPJSA-N 457.556 2.328 0 1 JEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(F)cn2)C[C@H]1c1cccc(F)c1F 1772625850 ZCCOGQWRXQUWDB-KRWDZBQOSA-N 454.474 2.109 0 1 JEAF O=C(CCc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)N1CC[C@H](O)[C@H](O)C1 1857759112 ZHSLETXJZMNNLR-RBUKOAKNSA-N 472.485 2.393 0 1 JEAF C[C@@H]1CC=C[C@@H]2[C@H](O)[C@](C)(O)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@@H](O)C=C[C@@](C)(O)C1 2356413811 KPQRGEZMOJERCR-KTDKJZAFSA-N 469.622 2.362 0 1 JEAF COc1c(Br)cc(C=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1Br 2356508379 GKHMZHGZTZCUKR-LBPRGKRZSA-N 492.168 2.066 0 1 JEAF CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCNCC2)O3)O1 2356816380 DAMRLNDQRNQQFL-YIXXDRMTSA-N 497.592 2.306 0 1 JEAF COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 2492739 OGLBXTMMVHVOEB-HSZRJFAPSA-N 487.597 2.249 0 1 JEAF CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1 35903076 WCWCVRCRBPFOOB-JWGURIENSA-N 476.581 2.052 0 1 JEAF O=C1OC(c2ccccc2)(c2ccccc2)[C@@H]2CN(C(=S)NCCN3CCOCC3)CCN12 42923267 KODDLXMYIYSRPG-QFIPXVFZSA-N 466.607 2.273 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO 95677542 OLUPXTRBOWIZHH-QRFRQXIXSA-N 459.547 2.169 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95686948 RZKGRHQEIZUVDJ-IXFSTUDKSA-N 485.585 2.068 0 1 JEAF CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1 147765964 QVTVCGSKZXEEPI-KRWDZBQOSA-N 499.515 2.451 0 1 JEAF 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2356599986 UMYLEZLFZDFTNY-LBECMFHGSA-N 476.696 2.278 0 1 JEAF CNC(=N)N[C@H](CCCC(=O)[C@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CCn1ccnc1 2356657454 GZXPIDRBTSMLNA-UXHICEINSA-N 487.601 2.040 0 1 JEAF CC[C@@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)N(CC)C(=O)NCCCN(C)C 2356840231 MPADXXWFGKDHSU-MOPGFXCFSA-N 485.651 2.228 0 1 JEAF Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O 786593 RABQQXUVNLQUQX-GCJKJVERSA-N 456.587 2.175 0 1 JEAF O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1noc2ncnc(N3CCCC3)c12 9688020 LVLAESLOWUQNOK-UHFFFAOYSA-N 453.522 2.299 0 1 JEAF CC[C@H](C)CCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@H](C)CC)C(=O)N1 13907727 ITBKUPNSNYDPST-BJMOFMTOSA-N 495.709 2.132 0 1 JEAF C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(CCO)CC1 40641353 RQPOWAWQZPTSDT-RCNLLYRESA-N 456.627 2.349 0 1 JEAF COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C)C(=O)NC3CC3)n2)cc1OC 95755352 WDRJZVAORNSMHB-OAHLLOKOSA-N 456.547 2.186 0 1 JEAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO 95869039 YQNBIBUXBFOBFI-WFXMLNOXSA-N 464.588 2.221 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCCCC1 95887851 WUWHFUUUQPRUMO-IZZBFERCSA-N 487.018 2.041 0 1 JEAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)c1ccccc1F 95906103 HUQMVEFBXODVNG-XPGWFJOJSA-N 470.950 2.486 0 1 JEAF CNCc1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1 112943344 VPFKGOXBNBHRQI-UHFFFAOYSA-N 452.536 2.018 0 1 JEAF COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CN(C)C)CC2)c(=O)n4C)cn1 118535087 ABXIVYJPASFGEB-UHFFFAOYSA-N 475.553 2.079 0 1 JEAF NC(=O)n1cc(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148276693 IDNWTXYKENJRBG-DQLDELGASA-N 489.910 2.096 0 1 JEAF O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 473086798 CTHMWOXOLOMKJN-YFKPBYRVSA-N 492.149 2.307 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587218467 JHPFJFVWFWXKHV-BDAKNGLRSA-N 470.326 2.425 0 1 JEAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587409641 IUAYVCWWWPHVDC-MAUKXSAKSA-N 456.929 2.329 0 1 JEAF C[C@H](CO)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356343898 WPKOZIBAIWHRJZ-IVBWFOAISA-N 496.685 2.362 0 1 JEAF C[C@]12C[C@H](O)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]3C[C@]4(OC[C@@H](CO)C[C@H]4O)O[C@@H]3C[C@@H]12 2356679868 KDLCRFVDLRGVES-WMAVYQECSA-N 450.616 2.462 0 1 JEAF COc1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)[C@@]21CC(=O)NC1=O 13737588 JZYYCRLSGKPGCD-FQEVSTJZSA-N 461.243 2.064 0 1 JEAF CC(C)C(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N[C@H]12 14824162 FDESYNZCSDCHOM-WGZOSGDWSA-N 472.501 2.283 0 1 JEAF biogenic O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCC2CCCCC2)CC1 26295731 QBVCOCVSDDQBCV-IRLDBZIGSA-N 476.618 2.303 0 1 JEAF N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 73242839 BYVCWZZBFXRPON-LYCSZFELSA-N 491.496 2.339 0 1 JEAF COc1cc2nc(NCCCCNC(=O)C(N)=O)nc(NCc3ccccc3)c2cc1OC 82118614 KIYQMILDTCNLKX-UHFFFAOYSA-N 452.515 2.053 0 1 JEAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95678408 VZUMNNKKGVSTKF-QLVMHMETSA-N 475.448 2.206 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(cccc2N(C)C)C1=O 95847268 ITZNTWNJFRQWKT-GJYPPUQNSA-N 481.640 2.355 0 1 JEAF COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3nccs3)N(C)[C@@H]21 95866609 ANPXPTJBRLTMOA-FEHORTKBSA-N 452.536 2.213 0 1 JEAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1 95889166 SEAAYCOCABOSOA-RCZSKKKRSA-N 467.522 2.464 0 1 JEAF CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)Oc1ccccc1 169338392 RDDOVUNKUQZPPC-IMXAIEBBSA-N 499.432 2.216 0 1 JEAF CC1=C(N2CCC3(CCN([C@H](C)[C@@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206790783 TYEGYOCBCGKMJZ-IIBYNOLFSA-N 454.523 2.233 0 1 JEAF Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1 224758477 MEOQPOYAINRQAE-UHFFFAOYSA-N 462.528 2.278 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc([C@@H](N)N=O)cc4[nH]3)cccc12 586934612 HPVYRAKWUBRHEX-AVRDEDQJSA-N 495.565 2.401 0 1 JEAF Nc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1N 586944097 KRKYOAOXGDLNEX-UHFFFAOYSA-N 462.963 2.339 0 1 JEAF COc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)nn1-c1ccccc1F 587156455 OHPJJJACTOVZJI-UHFFFAOYSA-N 464.501 2.313 0 1 JEAF NS(=O)(=O)c1ccc2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587369711 NTGUEVVFEHVYQL-UGKGYDQZSA-N 454.435 2.385 0 1 JEAF NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccccc2)cc1 1857571863 ASIYVOPISGLSFB-UHFFFAOYSA-N 470.551 2.066 0 1 JEAF CCOC[C@@H]1C(=O)[C@@]23C[C@H]1C[C@H](CC(C)=O)[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O 2356771485 YVNPAVGKTQXPIP-RHUULCGPSA-N 492.609 2.277 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2cccnc2c1 61946242 OLIWWUKSUJJEPA-WZOHSFFVSA-N 480.613 2.483 0 3 JEAF Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3[nH]c(=O)sc23)nc1 26957124 DMNGWDOHYVPJBN-UHFFFAOYSA-N 479.624 2.195 0 1 JEAF CSc1ccc(Cn2c(O)c(CC=C(C)C)c(=O)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 40465384 BVPASSRPEOFGMD-UHFFFAOYSA-N 467.551 2.031 0 1 JEAF C[C@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(C)c12 40585126 RKCVOBLPJLIEAO-APWZRJJASA-N 491.548 2.113 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@@H](OCCN(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45255279 AKPQPDAOEGXSIR-URYYLNOGSA-N 465.974 2.388 0 1 JEAF NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1 73169524 YRERLWRCJUXSBW-UHFFFAOYSA-N 486.456 2.328 0 1 JEAF COc1cc(CC[C@@H](C[C@@H](O)CCc2cc(OC)c(O)c(OCO)c2)OCO)ccc1O 85595720 GVPGYUPJJUSRRH-ROUUACIJSA-N 452.500 2.095 0 1 JEAF biogenic,in-vitro COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(C)cc2)O[C@@H]1CO 95666601 YUJIZKQOPWWXBX-UCNVEGJOSA-N 477.583 2.402 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95689936 KUWUIGLKRHREQK-HKARXFIJSA-N 495.580 2.472 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)NC(C)C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95692415 AOOMHDUDPOWWMY-LLGFUMIMSA-N 478.590 2.196 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)CC1CCOCC1 95700813 DWFBZOXTTZRRKF-YZZKKUAISA-N 469.586 2.117 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95734739 YKCDBQLHOOFCLT-YVHKJVDXSA-N 494.585 2.366 0 1 JEAF CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1 95892521 GKCWUDVPIWCVFA-LSWJPFSZSA-N 486.613 2.264 0 1 JEAF CC(C)C[C@@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@@H]1[C@@H](O)[C@@H]3O 118920031 IDHRDQMFJYOCOC-FDCFQJFLSA-N 464.643 2.141 0 1 JEAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137549467 JBQJBUSSZCBEON-WNSLYAHASA-N 468.675 2.468 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(C)s4)CC3)nc2c(F)c1OC 210838372 ITSPWJZAMFJFCR-CQSZACIVSA-N 474.562 2.477 0 1 JEAF O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)C2CCOCC2)CC1 222369349 YJWQWINGLUBSRO-UHFFFAOYSA-N 486.536 2.127 0 1 JEAF COc1cc([C@H]2[C@@H]3CO[C@@]4(O)C(=O)[C@@H]2C[C@@H]([C@@H]2CC(=O)c5c(O)cc(O)cc5O2)[C@@H]34)ccc1O 230068223 PGVCJDNRHYVFET-HTCAEREZSA-N 468.458 2.100 0 1 JEAF endogenous,in-man Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 587411363 TUBFQMKXWMGCRI-VWNXMTODSA-N 478.530 2.474 0 1 JEAF CN(C[C@@H](O)CO)C(=O)CN1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1 1772611265 NUNYOJMYFKYLMM-GOSISDBHSA-N 479.556 2.220 0 1 JEAF CN1CCC(n2ncc3ccc(OCC(=O)NC[C@H](O)CN4CCc5ccccc5C4)cc32)CC1 1772645535 NVHDTCSUVANCLV-DEOSSOPVSA-N 477.609 2.217 0 1 JEAF O=c1n(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCC1 1857758391 KOBBVILQPKWRAF-HXUWFJFHSA-N 490.421 2.099 0 1 JEAF COc1ccc(-c2nnn(CC(=O)N(CCO)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1 4375013 CMVGUYUSLJQXSB-QHCPKHFHSA-N 496.543 2.109 0 3 JEAF COC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4cccc(OC)c4)ccc3O[C@@H]2[C@@H](CO)O1 61921767 XGRVZSSSNYUCOS-HBPKQZLHSA-N 463.508 2.054 0 3 JEAF N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1 15955791 MXTRLLSCRUQSFF-FYYLOGMGSA-N 462.550 2.088 0 1 JEAF biogenic COC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26574356 GHJXLPDOJOFHJL-NXMAADCUSA-N 467.522 2.004 0 1 JEAF CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1 40413844 UAEAHQWORKLQQF-SESVDKBCSA-N 493.626 2.298 0 1 JEAF CS[C@@]12CC3=COC=C[C@H](O)[C@H]3N1C[C@]1(SC)CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C2 49018237 CDGFAAZFRCAPHG-PCPGVINSSA-N 464.609 2.415 0 1 JEAF NC(=O)c1nnn(Cc2cc(Br)c(Br)c(Br)c2)c1N 73163292 BKTOWWDLXLXJLS-UHFFFAOYSA-N 453.920 2.295 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O 95701366 FAMJCXHWGYJKOU-JLHGSKIFSA-N 488.610 2.171 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)OCc1ccccc1 95856664 STPKXVJXGDPGFM-JQVVWYNYSA-N 473.574 2.071 0 1 JEAF CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccncn1 95881776 HXYTZOMMTUQQOD-MDDGOGIGSA-N 485.588 2.499 0 1 JEAF CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCCO3)cc1 206062333 XPSJDZCBYSOUEQ-SQKWCZRTSA-N 466.983 2.493 0 1 JEAF CC1=C(N2CCC3(CCN([C@@H](C)[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206790909 TYEGYOCBCGKMJZ-KKSFZXQISA-N 454.523 2.233 0 1 JEAF CC(=O)N(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)Nc2ccccc2C(=O)n2cc(c3ccccc32)[C@H]1O 299833671 IAYNRQBEAXFHSB-RJGXRXQPSA-N 474.517 2.153 0 1 JEAF COC(=O)c1nnn(C[C@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)c1C(=O)OC 587412015 GNYLETMGZXYQHJ-NRFANRHFSA-N 456.480 2.364 0 1 JEAF COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1[C@H]1CCCNC1 1857606768 GWKFSEBXMNYRAB-IBGZPJMESA-N 467.662 2.175 0 1 JEAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]34C)[C@@](C)(O)C1=CC(=O)O2 2356406627 BBUCRDWWTBEVMK-LBBYVBQWSA-N 480.554 2.024 0 1 JEAF CCOC1=C(c2ccc(O)cc2)[C@](Cc2ccc(O)c(C[C@H](O)C(C)(C)O)c2)(C(=O)OC)OC1=O 2356717406 QUSUCMRGJBZSBW-RXFWQSSRSA-N 486.517 2.231 0 1 JEAF CO[C@]1(c2cnc(O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@H](O)[C@H](O)[C@H]1O 2356797842 ONECZFKUWUBNAO-NPGNMCHGSA-N 461.555 2.268 0 1 JEAF CC[C@H](C)CNc1nc2c(SCc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13607484 IQCRGCZEJFBSRU-HXLNDQMISA-N 459.572 2.188 0 1 JEAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](Cc2c[nH]cn2)C(=O)OC)n1 28460773 QOJNGBCPSAHYNI-HXUWFJFHSA-N 466.494 2.368 0 1 JEAF N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1ccnc1)Cc1cc(F)c(F)cc1F 28959123 CKIFCELIDODOGV-MLGOLLRUSA-N 487.408 2.454 0 1 JEAF CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(CC)c1=O 36124097 STYKGSWLKWOKBR-UHFFFAOYSA-N 467.551 2.114 0 1 JEAF CC[C@@]1(OC(=O)[C@@H](C)n2cncn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 40863975 XWSLOZTXVVRGAB-PWECECGKSA-N 471.473 2.483 0 1 JEAF CCc1cc(-c2noc(-c3cc(C)nc(N4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 43198024 UUUFRZZBIFPXSH-NRFANRHFSA-N 495.580 2.426 0 1 JEAF COc1cc(/C(=C2\O[C@@H]([C@H](O)CO)[C@H]3OC(C)(C)O[C@@H]23)c2cccc(N)c2)cc(OC)c1OC 72120369 JEIHPPDKCUVMAE-UKHJZCTJSA-N 473.522 2.326 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C 95692899 PQYPJTAQDSWLTB-ZMPRRUGASA-N 469.542 2.081 0 1 JEAF CCS(=O)(=O)N1CC2(CN(C(=O)c3ccc(F)cc3)[C@@H](CO)c3[nH]c4cc(OC)ccc4c32)C1 95796720 NSLDSLPHAKJPDW-FQEVSTJZSA-N 487.553 2.408 0 1 JEAF O=C(NCc1ccccc1F)[C@H]1N[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]2[C@@H]1CO 95880814 GTACAILEQAXGQP-JRSMBCBASA-N 451.473 2.361 0 1 JEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)c2cnccn2)[C@@H](C(=O)N[C@H](C)c2ccccc2)[C@@H]1CO 95881782 GAGDVGIWPFJCDU-GBGXJSBJSA-N 499.571 2.353 0 1 JEAF 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JEAF N=C(N)NCCC[C@@H](NCc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 13440173 FELYKPDHPVGTIA-RPBOFIJWSA-N 499.619 2.255 0 1 JEAF COc1cccnc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O 13493152 OEHPWTVUGZGFLF-UHFFFAOYSA-N 464.860 2.216 0 1 JEAF N=C(N)c1ccc(F)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1 13800341 BVWKXDHOFZQTMX-KRWDZBQOSA-N 473.555 2.313 0 1 JEAF O=c1[nH]c2cc3cc(OCCCS(=O)(=O)N4CCN(CCc5ccccc5)CC4)ccc3nc2[nH]1 26955051 NDFSTWDDKOMPEE-UHFFFAOYSA-N 495.605 2.363 0 1 JEAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccn2)[C@@H]1c1ccccn1 28970814 LSXZEGDSRUFERY-ZDNVTZCJSA-N 460.490 2.317 0 1 JEAF CC(=O)OC[C@]1(O)[C@H](OC(C)=O)C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]21 31169170 ZQPPJHUOJWNFMW-KHNLFYSVSA-N 484.542 2.267 0 1 JEAF biogenic CN1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCc2ccccc2C1 95604355 IKWLAANTJJYJON-YQIMAOPZSA-N 456.546 2.089 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C 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O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12 4004453 GSSFOYNEDBNZSU-UHFFFAOYSA-N 468.564 2.489 0 3 JEAF COc1ccc(CNC(=O)c2sc(=O)n(Cc3ccc(S(=O)(=O)N(C)C)cc3)c2C)cc1 61925848 QZVBLOCDMAFQLY-UHFFFAOYSA-N 475.592 2.455 0 3 JEAF CN1C[C@]2(C=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N=C1NC(=O)c1ccccc1 203471527 KVVUCDZHDYRPRT-HFZDXXHNSA-N 470.533 2.240 0 3 JEAF COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2C(C)C)cc1 777432 NTWZTHFZFSCCQC-DNQXCXABSA-N 494.592 2.304 0 1 JEAF C[C@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048566 PUMBZEVKNDRESP-HDICACEKSA-N 483.569 2.135 0 1 JEAF CCCN(CCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 8604194 LLRRLJJBPPFXLG-UHFFFAOYSA-N 494.658 2.071 0 1 JEAF COC(=O)[C@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1 17254236 NHCFIOGJPAMIPQ-NXHRZFHOSA-N 466.531 2.003 0 1 JEAF CC(C)(Nc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 28336539 DBRAKQITJSFPLY-HSZRJFAPSA-N 452.599 2.443 0 1 JEAF 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C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@H]1C[C@@H](C)C(=O)NC1=O)C(C)C)c1ccccc1 101011731 LCAFTYLFBLUUJV-FTTOMWFWSA-N 467.566 2.375 0 1 JEAF COC(=O)[C@]1(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C[C@H]2CN(C(C)=O)[C@H]1CC2=O 102962877 CCBTYXINQAJPRZ-KDSXSNECSA-N 480.542 2.499 0 1 JEAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142069458 BGTMVPCTKSRAIT-RMDKCXRXSA-N 481.896 2.434 0 1 JEAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cc(F)cc1F 169314129 PLNOECTVIUPNEM-PPOBGBPKSA-N 487.544 2.347 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1 206112222 HELMTEKXBFJGTB-ZXGKGEBGSA-N 493.394 2.442 0 1 JEAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 586939375 NLMLSIQERXWJSU-OAHLLOKOSA-N 478.596 2.328 0 1 JEAF C[C@]1(c2ccc(S(=O)(=O)N3CCNCC3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760183 DLQPORTWZIAUJW-TZIWHRDSSA-N 467.513 2.190 0 1 JEAF CCOc1ccc(Cc2cc([C@]34OC[C@](OCC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F 1772582283 ZNECTXKUMMSFDP-HPAIXVDQSA-N 468.905 2.497 0 1 JEAF NS(=O)(=O)c1ccc(Nc2nn3c(Cc4cc(=O)oc5ccccc45)nnc3s2)cc1 1857607269 KOVXSDRWKPYEPF-UHFFFAOYSA-N 454.493 2.274 0 1 JEAF CCN1CCN(C2CCN(C(=O)COc3ccc(I)cc3)CC2)CC1 1857653933 GNKBBRNNMDYNKM-UHFFFAOYSA-N 457.356 2.299 0 1 JEAF c1cn2cc(-c3cnc4c[nH]nc4c3)[nH]c(=Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1 1911570939 XXLRCHPWLCLYSR-UHFFFAOYSA-N 467.537 2.354 0 1 JEAF N=c1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(C(=O)N4CCSCC4)cn3n2)c[nH]1 1911574550 CJEXWHLILXMSLP-UHFFFAOYSA-N 493.515 2.248 0 1 JEAF CC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N[C@H]12 2356812371 BJECLNQPLFRMKX-YBGOQADZSA-N 458.474 2.037 0 1 JEAF CSCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1 36386736 OEHZSTWMDCVJBQ-QFIPXVFZSA-N 496.722 2.166 0 3 JEAF [O-][n+]1ccccc1Sc1nc(Sc2cccc[n+]2[O-])nc(Sc2cccc[n+]2[O-])n1 6001882 XRKVBUSAGFBTQO-UHFFFAOYSA-N 456.534 2.225 0 1 JEAF Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C 9665401 JAKNJDBILPVVKM-KNBMTAEXSA-N 452.573 2.114 0 1 JEAF Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 9935507 VAGHJBAUEUJKIR-OKILXGFUSA-N 452.602 2.055 0 1 JEAF NS(=O)(=O)c1cc(CO)ccc1NS(=O)(=O)CCc1ccc(C#CC2CCCC2)cc1 43206723 RTLWKJXLJUKQCS-UHFFFAOYSA-N 462.593 2.352 0 1 JEAF NCCN(CCO)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82075517 XZLSIXRFKAZDLO-OAQYLSRUSA-N 497.621 2.024 0 1 JEAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 82209057 CKCBGQFQHREIHJ-OIBXWCBGSA-N 489.613 2.366 0 1 JEAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCCC1 95666181 KSWAWDXSAWYXSP-IQFVJIFQSA-N 476.577 2.117 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)CC1CC1 95855380 DOJFHYNPIZMMGK-PNLZDCPESA-N 467.570 2.291 0 1 JEAF CC(C)CS(=O)(=O)N1CC[C@@]2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)[C@H](O)C1 96167528 KOIJWZIZWUHLRB-SJLPKXTDSA-N 450.479 2.361 0 1 JEAF O=C(c1nn(-c2ccc3c(c2)OCCO3)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931543 SWHDQTHOFGUWTP-UHFFFAOYSA-N 467.503 2.070 0 1 JEAF CC1CCN(C(=O)[C@H](CCn2nccn2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 115825994 CCOWZHVDWRBQFU-INIZCTEOSA-N 475.402 2.163 0 1 JEAF CN(C)CCCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205013865 XYHIAKXKQJOMIP-NDENLUEZSA-N 461.526 2.481 0 1 JEAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H]2CCCN2C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O 261498679 VAPUILOXKWGXSJ-GWMBOWKRSA-N 470.614 2.300 0 1 JEAF endogenous,in-man CO[C@H]1OC(=O)c2c(O)ccc3c4c(c(O)c1c23)[C@@]12COC(=O)c3c(O)cc(C)c(c31)C(=O)[C@H]4[C@H]2O 2356868199 WZJUDSHVYVPUAR-MMLOGGTDSA-N 490.420 2.191 0 1 JEAF CCCOC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1 13861504 INSRCPBAHAPKAR-QHCPKHFHSA-N 470.614 2.379 0 1 JEAF COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCN(C)CC1)[C@@H]1c3ccccc3CCN1C2=O 20208943 JYHCPZZXYBTASC-UIOOFZCWSA-N 492.620 2.294 0 1 JEAF Cc1ccc(O)c(Cn2c(NC3CCN(CCCS(N)(=O)=O)CC3)nc3c(C)cccc32)n1 28710358 ZOZLDFWBMGPRCT-UHFFFAOYSA-N 472.615 2.357 0 1 JEAF CC[C@@H](COC)Nc1nc(N2CC[C@H](NC(=O)c3cnccn3)C2)nc2cc(OC)c(OC)cc12 82119892 VUYHVDHDNWCJEY-HOTGVXAUSA-N 481.557 2.283 0 1 JEAF CCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(OC)c1 85595434 KZVHGTZIJXQDHO-ASKPKAQESA-N 452.500 2.306 0 1 JEAF biogenic,in-vitro CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC 95572283 DQXWLGZSAQILAD-PTLVVNQVSA-N 474.646 2.323 0 1 JEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95703295 ITAMVBGOQXFZSH-QXRQBFGISA-N 480.627 2.373 0 1 JEAF CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 148200610 PVRGCUYGIRVXMN-UHFFFAOYSA-N 455.534 2.188 0 1 JEAF NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NCCO)cc1 206336718 ASILWFVMBOPQGU-FTJBHMTQSA-N 480.653 2.410 0 1 JEAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@@H]4[C@@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl 211264244 YRTBOCDNCJABSN-BXWFABGCSA-N 495.971 2.288 0 1 JEAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cccc(C(N)=O)c3[nH]2)cc1 586933579 RXENYKRSZFACBR-UHFFFAOYSA-N 477.502 2.406 0 1 JEAF C[C@H](NS(=O)(=O)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1)C(=O)O 962973284 JUPNIHQDBDUFQL-GKUNNJGNSA-N 474.869 2.058 0 1 JEAF CCOC(=O)[C@](C)(OC(C)=O)[C@@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963140941 IXFRLPBYTCOPPG-SVIJTADQSA-N 456.517 2.490 0 1 JEAF CC1=CC=C[C@H]2O[C@@H]([C@H](O)CC=CC=CC=CC(=O)N[C@H](C)C[C@H](O)C=CC=C1)[C@H](O)C[C@@H]2O 2356872618 ZAINSKDVPCUXIB-PNAXROSASA-N 471.594 2.170 0 1 JEAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)C[C@@H]1C 4111226 KYZWYEXQADLPRB-ZDUSSCGKSA-N 496.383 2.486 0 3 JEAF N=c1oc2c(O)cccc2cc1C(=O)NCCCCNC(=O)c1cc2cccc(O)c2oc1=N 49071613 WRMBWFJLZHVSDP-UHFFFAOYSA-N 462.462 2.489 0 1 JEAF O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccs1)CC3)N1CCOCC1 82200948 LSKLMNAAGSBSPU-UHFFFAOYSA-N 495.605 2.040 0 1 JEAF C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O)CC(C)(C)C 82235514 HATGUTXKZUPSTQ-WIYYLYMNSA-N 458.603 2.360 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)CN(C)C)CC1 95666065 KNRNFNPTIDZVHP-QFIPXVFZSA-N 482.625 2.284 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2 95900365 HQMAMEQBJJAPDJ-RLCNXLTRSA-N 466.534 2.241 0 1 JEAF COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(S(C)(=O)=O)CC1 96913698 ZXYGWQHDDCMWDI-UHFFFAOYSA-N 488.545 2.010 0 1 JEAF CNC[C@]12C=CN(C(=N)NC)C[C@@]13[C@@H]1CC[C@H]4CCCCC(=O)[C@@]5(O)C(C(=O)O)=C(C1)[C@]43[C@@H]5CC2 103524547 ZWZBNHHPNQMKPH-AKKQHNSXSA-N 482.625 2.257 0 1 JEAF biogenic,in-vitro C[C@H](O)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F 116672126 AWWCYHAGTSTCON-VIFPVBQESA-N 471.230 2.259 0 1 JEAF N#Cc1ccc(S(=O)(=O)NCCCN2C[C@@H]3CN(CCc4c(F)cccc4F)C[C@H](C2)O3)cc1 140326974 LTRIMAYQOUVAGB-BGYRXZFFSA-N 490.576 2.133 0 1 JEAF O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(O)c1)[C@@H]1[C@@H]2[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cccc(O)c3)C(=O)[C@@H]21 169300904 QFYHQOVFUCVDIL-TWGZSJHRSA-N 456.454 2.071 0 1 JEAF Cc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC2CCCCC2)CC1 169340763 KRWQRUDBTRCPMR-UHFFFAOYSA-N 451.593 2.099 0 1 JEAF CC(C)Oc1ccc(Nc2nc(=O)n(CCNC(N)=O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 204748679 WGRJWKPPVJDRMX-UHFFFAOYSA-N 490.923 2.445 0 1 JEAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCCCOC(F)(F)F)C[C@H]3C[C@H]32)c2ccccc12 210578983 GIUAYYNYJGHSAU-XYPHTWIQSA-N 452.433 2.271 0 1 JEAF CCOc1ccccc1[C@@](N)(c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(F)(F)F 587091938 JNQBURLMPYALAV-HSZRJFAPSA-N 491.514 2.476 0 1 JEAF C[C@H]1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@](C)(O)C=C[C@@H](O)[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@@]1(C)O 2356471040 IWNYMETYLRNJJP-SZJJKUJBSA-N 469.622 2.362 0 1 JEAF C[C@H](CCO)CC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356794087 KXQHZYGPRUBWIH-UAENIQRTSA-N 468.675 2.468 0 1 JEAF CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 4102002 RJAFTFOOXBGUDW-UHFFFAOYSA-N 486.388 2.211 0 3 JEAF CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1 61947107 QIAZATQOEQOBFP-DXEZIKHYSA-N 484.475 2.084 0 3 JEAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 203472374 MBHIQEMRXFHFRY-IQGLISFBSA-N 469.538 2.194 0 3 JEAF COc1ccc(CCC(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(=N)N)cc2)CC(=O)O)cc1 3796658 XYIBYEZXQWCSGR-FQEVSTJZSA-N 468.554 2.010 0 1 JEAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(N(C)C)cc4)nn3C)nc2n(CCC)c1=O 13559729 YCGABMLWDJFXJV-UHFFFAOYSA-N 492.584 2.354 0 1 JEAF CC(C)=CCn1c(OCC(C)(C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 35985580 FGEZCWYVOKQGGX-UHFFFAOYSA-N 453.543 2.110 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 95680886 KYIUHHLDBYMVBC-HYFFOGBASA-N 483.569 2.472 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95701365 FAMJCXHWGYJKOU-YVHKJVDXSA-N 488.610 2.171 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)S(C)(=O)=O 95726418 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Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962646057 WBOVDARRJLPAIR-HBUWYVDXSA-N 473.473 2.446 0 1 JEAF Nc1c(Br)cc(Br)cc1[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226136 XQVUZQIQJDACKI-XEZPLFJOSA-N 495.175 2.364 0 1 JEAF Cc1c(C(=O)N2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857611691 QRXQHWCLMSCGIN-UHFFFAOYSA-N 492.380 2.225 0 1 JEAF O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccco1 4092508 VLYBJUIMEIEROJ-UHFFFAOYSA-N 450.451 2.472 0 3 JEAF CN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1 3831815 LWPWODBKDAPVFD-FPOVZHCZSA-N 465.639 2.240 0 1 JEAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 26287776 AZWFFFVMFZSSNJ-HSZRJFAPSA-N 493.585 2.022 0 1 JEAF O=C(OCc1ccccc1)[C@@H]1CC(=O)N1[C@H](Cc1ccccc1)C(=O)NC[C@@H]1N=Cc2cncnc21 49933392 YCFMYYBCPNKFSO-ZRBLBEILSA-N 483.528 2.022 0 1 JEAF COc1cccc(-c2cn(CC[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)[C@@H](CO)O3)nn2)c1 95677548 LQIYJTVMCFCXBS-JCTONOIOSA-N 486.594 2.372 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@H]1O2 95901778 LWPDCVYPXSZOFH-MDRHQERFSA-N 480.970 2.412 0 1 JEAF CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cocn4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101035069 YHSMTPXGPORQER-HYBUGGRVSA-N 465.462 2.231 0 1 JEAF COc1cc([C@H]2[C@@H]3C[C@H]([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)[C@@H]4[C@@H]2CO[C@]4(O)C3=O)ccc1O 104353369 PGVCJDNRHYVFET-PHBSJVQNSA-N 468.458 2.100 0 1 JEAF in-man Cn1cc(-c2cc(OCC(=O)N3CC(O)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144862218 QOUIAKVSCBBQQC-QFIPXVFZSA-N 459.424 2.448 0 1 JEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccncn5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 253738438 RSLHAUPDBSNBRG-PRBUVUFESA-N 478.593 2.354 0 1 JEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)C(C)C)cc1 586936680 JMSVTAGPVVGWQM-LJQANCHMSA-N 480.568 2.121 0 1 JEAF N[C@H](N=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586958651 HQPJERAZGREORN-HXUWFJFHSA-N 468.495 2.228 0 1 JEAF NC(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 587139674 OYOIJIRNEZRAEL-UHFFFAOYSA-N 483.319 2.251 0 1 JEAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1NC1CCOCC1 1772583484 PIVNBIICPHCZGP-GOSISDBHSA-N 460.485 2.384 0 1 JEAF CC[C@H]1CN(C(=O)C[C@@H]2CCCCN2)CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1 1772629969 UCCZOHSQKOHLJI-GJZGRUSLSA-N 460.554 2.328 0 1 JEAF O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NC[C@H]1CCCO1 4118828 RGWIFKQIBIAEMQ-MRXNPFEDSA-N 485.400 2.207 0 3 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 61922774 AVLBLAJRXAPSTB-PYTYSOFPSA-N 481.549 2.148 0 3 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C 82235193 MLSQJQFCBIMSOL-COPCDDAFSA-N 490.670 2.454 0 1 JEAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@@H]1CO)c1ccc(Cl)cc1 95905275 VRYDBSVVRBHDBF-FBBABVLZSA-N 477.974 2.271 0 1 JEAF O=c1[nH]cnc2c(CCNCC3CCCCC3)c3[nH]c(NCCN4CCOCC4)nc3cc12 98207883 OAKOZMGOTCCZPS-UHFFFAOYSA-N 453.591 2.256 0 1 JEAF in-vitro C[C@@H](N1CCn2nnc(-c3ccncc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339810 FBGIVHSAAHFVEL-IVZQSRNASA-N 452.469 2.002 0 1 JEAF CCCCNS(=O)(=O)c1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1 587227296 KHDBUSZPMAFOJB-UHFFFAOYSA-N 473.555 2.184 0 1 JEAF Cc1ccc(C)c(N2CCN(C[C@H](O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)CC2)c1 653711382 HKFCZKONZLVXFH-SQJMNOBHSA-N 454.546 2.393 0 1 JEAF O=C(CNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)CC(=O)N2 653861721 JDUGSOODUPHJFA-UHFFFAOYSA-N 452.417 2.038 0 1 JEAF COC(=O)C[C@H]1C(=O)N(Cc2ccccc2OC)C=C[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962916114 WZUOPLAZZXPMBK-RLSLOFABSA-N 468.481 2.364 0 1 JEAF CCCNC(=O)[C@H]1C(=O)N2CCCc3cccc(c32)[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962925261 QFZGLAMFWPVYRQ-WXVAWEFUSA-N 460.578 2.213 0 1 JEAF CNC(=O)c1ccc(S(=O)(=O)NCCNC/C=C/c2ccc(-c3cccnc3)cc2)cn1 1857620957 JIRNEZMFFCSOPQ-DUXPYHPUSA-N 451.552 2.085 0 1 JEAF COc1c(Br)cc(C=C2O[C@@H](CCCNC(=N)N)NC2=O)cc1Br 2356767746 GXXYWDFANBREAL-LBPRGKRZSA-N 462.142 2.297 0 1 JEAF 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O=C(c1cscn1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 148357396 ICSCMXBFRGCKFU-UHFFFAOYSA-N 481.553 2.433 0 1 JEAF CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@@H](OC(=O)C5CCCCC5)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O 253686298 OHTMTBZXUAHCHO-FIRYSDBDSA-N 480.642 2.300 0 1 JEAF Cc1c(C(=O)CSCCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[n+](=O)c2ccccc2n1O 653838528 PVSWAVZBGGKSSL-SFHVURJKSA-O 480.570 2.185 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@H](O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@@H]21 2356485567 LKZYCDXHJKTMOP-PHOOSDCYSA-N 464.511 2.007 0 1 JEAF CC1(C)CC(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2S1(=O)=O 201450951 IJMOFWSWPVHEFE-UHFFFAOYSA-N 455.580 2.320 0 3 JEAF CC(=O)O[C@@H]1C=C[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@]1(O)COC(=O)c1ccccc1 14489489 LSMUFZCEEOVOIM-IYXIZZNPSA-N 468.458 2.233 0 1 JEAF biogenic O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 20235431 UDJNZPYMHNSEES-GOSISDBHSA-N 453.549 2.292 0 1 JEAF CCO/C(O)=C1\C(COCCNCC(N)=O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 27650146 CYXINECMMRRZDM-QGWGWZPUSA-N 465.934 2.223 0 1 JEAF CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(O)cc3)cs2)CC1 82194958 FNQQEKDVRJOONI-MJGOQNOKSA-N 460.556 2.192 0 1 JEAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196933 QHOFZAAVJQVMNO-FUPPJEDESA-N 454.571 2.232 0 1 JEAF CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO)C(=O)c1ccccc1 82213603 OHOSHKDENOJDRH-ZEQRLZLVSA-N 495.620 2.351 0 1 JEAF CC(C)(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1 95576822 UVJHZUDYSGNXSW-OPMJLWCUSA-N 498.576 2.056 0 1 JEAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1 95675416 NLJLXKOEVYKMMF-NRSPTQNISA-N 450.532 2.141 0 1 JEAF CC(C)NC(=O)N1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21 95884600 LYKIZZQLQMQPAT-LBVMUVSTSA-N 482.556 2.405 0 1 JEAF CCCNC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCC(Cc2ccccc2)CC1 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495.580 2.472 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)CC1CCOCC1 95700810 DWFBZOXTTZRRKF-IUKKYPGJSA-N 469.586 2.117 0 1 JEAF CCCNC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95728013 NODWSQZLUCFWLB-VBQJREDUSA-N 492.436 2.269 0 1 JEAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1 95889163 SEAAYCOCABOSOA-KAGYGMCKSA-N 467.522 2.464 0 1 JEAF O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO 95907621 PTNKSDJDRYJGRM-QNWVGRARSA-N 459.566 2.375 0 1 JEAF COC(=O)[C@H](C)NC(=O)c1cc([C@H](O)CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 147828395 NTWWOUGEXSTHDJ-RNODOKPDSA-N 455.442 2.392 0 1 JEAF CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC=C1[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)O 169685947 QTXKJSIEFBSRHA-FGZHOGPDSA-N 486.505 2.316 0 1 JEAF CCO[C@H]1CCC[C@]12c1cc(O)ccc1C[C@@H](C(N)=O)N2C(=O)[C@H](Cc1ccccc1)NC(C)=O 961956785 YHDOJXQXAQZUOO-TTZMFTMZSA-N 479.577 2.163 0 1 JEAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(c1cccnc1)c1ccncn1 963666963 MITUKXSTKOXOKQ-IBGGVINMSA-N 495.539 2.277 0 1 JEAF COCCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356321265 BSTUUKPHRRJMMR-OYFSHRIUSA-N 479.643 2.450 0 1 JEAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 2356698076 DKCLRZNHWAAVOH-UIHIFSCKSA-N 470.584 2.402 0 1 JEAF Cc1cccc(CN2CCC(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1 6577090 JFQVJBCGULKOJJ-OAQYLSRUSA-N 459.616 2.147 0 3 JEAF aggregator COC(=O)Nc1cnc(-c2cccs2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O 13516089 SOIWGUHCBULGNO-CYBMUJFWSA-N 460.434 2.422 0 1 JEAF O=C(N[C@@H](CNC(=O)C1=NO[C@H](CCCCNc2ccccn2)C1)C(=O)O)OCc1ccccc1 13803623 QMDYBRLNVNFYOG-QUCCMNQESA-N 483.525 2.305 0 1 JEAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2cncnc2)cc1 28100544 CRXUJQXOGYJZPL-UHFFFAOYSA-N 456.572 2.023 0 1 JEAF CCN1C[C@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc23)CC1=O 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CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)CC1 653709089 BHTLDHJPBYJAPF-CJFMBICVSA-N 470.545 2.175 0 1 JEAF CC(C)[C@@H]1N[C@@H]([C@@](C)(O)C[C@H]2C(=O)N[C@@H](C)c3nc4ccccc4c(=O)n32)N(c2ccccc2)C1=O 2356656976 PZCYVUJYVOAEFM-GPOMRTLZSA-N 489.576 2.257 0 1 JEAF COCCNC(=O)C[C@@H]1c2[nH]c(=Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356669481 DPTCCZDGKYJWIY-QJHFNJIPSA-N 474.627 2.272 0 1 JEAF COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1Cl 20484343 VKUCSZWNAXJXMH-UHFFFAOYSA-N 463.741 2.348 0 1 JEAF N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1 29391670 HMBAZAWAYQBQCT-BJKOFHAPSA-N 487.604 2.416 0 1 JEAF CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O 33666014 RBLZLIHEPFBPQG-ASSNKEHSSA-N 458.511 2.091 0 1 JEAF biogenic OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272636 SDLNQOFCPYOYLC-NWUWZPLHSA-N 457.556 2.334 0 1 JEAF OC[C@@H]1O[C@H](n2cnc3c(NCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272910 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CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](C)O)OCC 82220406 AHAGYLZQFGOWPR-NZSAHSFTSA-N 462.524 2.316 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(C)(=O)=O)C[C@@H]34)cc2)c1 95875415 FXCWWPOOZGJAKJ-HJOGWXRNSA-N 471.623 2.240 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@H](CO)N3)c1 95877369 NJIVZBAAENFDGQ-WNOPAQSVSA-N 495.605 2.327 0 1 JEAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889086 STJDJGWFCLPLNX-OZOXKJRCSA-N 491.541 2.143 0 1 JEAF O=C1CC[C@@H](Nc2ncc(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3C[C@](O)(C5)C4)c(C3CCCC3)n2)CN1 101585313 XKZKVWRIDDFALN-XJELXAOASA-N 453.587 2.494 0 1 JEAF CCOC(=O)N1CCC(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2)CC1 103976157 BVNAUVSRFJZNJE-UHFFFAOYSA-N 456.528 2.302 0 1 JEAF [C-]#[N+]c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 261188257 YEMMHBNVJBYZDB-QGZVFWFLSA-N 478.577 2.004 0 1 JEAF 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457.508 2.369 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(C)(=O)=O)C[C@@H]34)cc2)c1 95875417 FXCWWPOOZGJAKJ-KMDXXIMOSA-N 471.623 2.240 0 1 JEAF COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@@H]2N3C(=O)C2CCCCC2)c1 95881723 PNHDRDYFFADBCF-KAKDDGLXSA-N 479.577 2.244 0 1 JEAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)c1 95891620 BDAFKHQOJCFORY-LDQXTDLNSA-N 490.534 2.351 0 1 JEAF O=c1nc(Nc2ccc(OC3CCOCC3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO 200517856 KUNJUWMHHWZXFE-UHFFFAOYSA-N 472.929 2.400 0 1 JEAF COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)c1ccccc1 587395789 ONFKTHLFLAWMGY-MIAKESKMSA-N 466.490 2.158 0 1 JEAF CN(C)CC(=O)N1CCC(C)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)CC1 618016774 ALTOJBUGGQGKIL-HSZRJFAPSA-N 462.978 2.458 0 1 JEAF COc1ccccc1-c1csc2nc(N3[C@H]4CC[C@H]3COC4)nc(N3CCO[C@@H](C(N)=O)C3)c12 653760520 TUZUMSRHOXJSQZ-YZVOILCLSA-N 481.578 2.425 0 1 JEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@]3(C(F)(F)F)CC=NN3)n2)cc1OC(F)F 653763493 GBLQUKSHZVQYLC-FHGNATFXSA-N 471.390 2.436 0 1 JEAF COc1c2n(c3ccccc13)[C@@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2n(C)c2ccc(Cl)cc12 589015 IZWAXTFKQJBRQO-DHIUTWEWSA-N 451.866 2.307 0 1 JEAF biogenic CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 777404 DBPCQXXXGYQHSD-DNQXCXABSA-N 478.593 2.165 0 1 JEAF COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN)C(C)C)ccc1OC 14967546 PWRJBZSITZJPGF-SWUCNREESA-N 481.678 2.495 0 1 JEAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196925 XQVURGHTBYWABN-GNKBHMEESA-N 488.588 2.429 0 1 JEAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196928 QHOFZAAVJQVMNO-GIWBLDEGSA-N 454.571 2.232 0 1 JEAF COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 95886573 SKGYYFBYLQDJLU-OJJQZRKESA-N 469.582 2.011 0 1 JEAF CN(C)S(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(C(C)(C)O)cccn34)n2)CC1 100634084 SVKHFNLSMGXWOU-IYBDPMFKSA-N 473.603 2.138 0 1 JEAF CCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)C[C@H]1CCO 114180990 SYMKCZOALSNIBQ-DLBZAZTESA-N 469.590 2.395 0 1 JEAF CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(F)c4)C3)CC2)cc1 299820058 GJXUTTITVWHVCN-LJQANCHMSA-N 468.529 2.343 0 1 JEAF O=C(NCc1ccccc1)C1=N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 299825499 MMNHYWPAMYAKGY-QSAGBPSOSA-N 485.584 2.466 0 1 JEAF O=S(=O)(NCCc1nc2cc(I)cnc2[nH]1)c1ccc(Cl)nc1 586943240 ZVGXQORDJNIMRA-UHFFFAOYSA-N 463.688 2.132 0 1 JEAF CNC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCOC)C[C@@H]2C(c1ccccc1)c1ccccc1 1857550944 SZDVFSCEDSOKAQ-HXUWFJFHSA-N 461.518 2.389 0 1 JEAF O=C1CN([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)C(=O)c2cc(Cl)ccc2N1 755829 APSPBXUOQYWEQL-NRFANRHFSA-N 462.978 2.132 0 1 JEAF CN1C(=O)N(c2ccc(C(=N)N)cc2)C(=O)C12CCN(C(=O)C[C@H](CC(=O)O)c1ccccc1)CC2 13560402 QQPOKGLHLRLFHQ-LJQANCHMSA-N 491.548 2.379 0 1 JEAF Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cn1 26189716 UMRMQEWJURCGSN-IBGZPJMESA-N 460.531 2.176 0 1 JEAF CCCCc1c(O)n(Cc2ccc(Cl)cc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O 34090838 DATCTJWBWACQPL-UHFFFAOYSA-N 478.336 2.450 0 1 JEAF O=S(=O)(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 36380027 XSJUVNKSTVZGGZ-UHFFFAOYSA-N 459.492 2.363 0 1 JEAF CS(=O)(=O)CCCn1c(Cn2c(=O)n(CCCCO)c3ccccc32)nc2ccccc21 38142823 YNOMFFRQURHSSJ-UHFFFAOYSA-N 456.568 2.408 0 1 JEAF O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 45355644 FVOXAVYMKTXHTN-UHFFFAOYSA-N 462.514 2.251 0 1 JEAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(c2C)OC(=O)[C@H](n2cc(-c4ccccc4)nn2)C3)OC1(C)C 53293808 QPWOOXJBBBYWOT-XFQPXQDYSA-N 495.532 2.207 0 1 JEAF CC(C)(O)[C@@H](O)Cc1c(O)cc2occ(-c3ccc4c(c3O)C[C@@H](C(C)(C)O)O4)c(=O)c2c1O 59728881 VWJDUNSQXRTRSD-OALUTQOASA-N 472.490 2.326 0 1 JEAF biogenic COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)c1 82196690 LEUFUJCYCVUPFR-JZWVFAODSA-N 470.566 2.433 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95701028 QBMJOFWJNGKRLX-JBYIUTFZSA-N 476.595 2.227 0 1 JEAF O=C([C@H]1N[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]2[C@@H]1CO)N1CCc2ccccc2C1 95880480 PZDJQVRIWWNTDY-HFOXQMJASA-N 459.521 2.491 0 1 JEAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95889322 RNBSGQWBYJCIEH-XFQXTVEOSA-N 457.552 2.446 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](O)[C@@](C)(N)CC1 169699472 CYZMAZDIZAAUND-QKKBWIMNSA-N 477.541 2.335 0 1 JEAF CCO[C@@H](c1cc(O)cc(OC)c1)[C@@H](CO)Oc1c(OC)cc([C@@H](O)CCO)cc1OC 205667376 RKXAMPLTQYTKOS-BWAGFHJFSA-N 452.500 2.351 0 1 JEAF CNc1nc2ccc(Cl)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CC3)n1)OC[C@@H]1COCCN21 221370539 VJBBXKQGKOSGGG-ZDUSSCGKSA-N 490.973 2.142 0 1 JEAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc(C)c(Cl)cc2[nH]1 587227416 YBXZYTATTBAOOV-LBTNJELSSA-N 493.008 2.018 0 1 JEAF CCOC(=O)c1ccc([C@]2(c3cccs3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)o1 963215658 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2.175 0 1 JEAF Cc1ccc(Cn2cc(CN3C[C@@H](N4CCN(Cc5ccccc5F)CC4)CS3(=O)=O)nn2)cc1 95602682 USHSPKMICYMMQX-XMMPIXPASA-N 498.628 2.106 0 3 JEAF COC(=O)C1(C(=O)OC)c2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC(C)=O 199249065 YBWKLTSVYPEGSL-FQEVSTJZSA-N 459.520 2.131 0 3 JEAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 760580 GKSWXEUJTWHSMJ-CTNGQTDRSA-N 474.602 2.171 0 1 JEAF CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)OCC 6002348 LALHHNVMESHQTI-MOPGFXCFSA-N 494.541 2.016 0 1 JEAF COc1cc(O)c(C(=O)O[C@H]2C[C@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl 14680917 PSCSRVBGZZBKIW-KXCNDTLFSA-N 482.957 2.100 0 1 JEAF endogenous,in-man COc1ccccc1N1CCN(CCCON2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(=O)C[C@]3(C)C[C@@H]2C)CC1 40899502 VARSBEQERZZGBX-CQQXLWMASA-N 469.582 2.375 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CC1 95731517 QHGLBWHFCGZTIC-GDZNZVCISA-N 475.405 2.086 0 1 JEAF 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2.228 0 1 JEAF COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O 4214317 BMLIIPOXVWESJG-MRKLWQTNSA-N 482.441 2.405 0 1 JEAF in-man CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 4500069 IYCPNNREGFRURM-DSITVLBTSA-N 495.620 2.468 0 1 JEAF O=C1N[C@H](c2ccccc2)CC(=O)N2CCC[C@@H]2C(=O)N[C@H](c2ccccc2)CC(=O)N2CCC[C@@H]12 14687693 PDLPVRYEPINIBU-NEWJYFPISA-N 488.588 2.477 0 1 JEAF biogenic CS(=O)(=O)Nc1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1 35275391 NZZAHSPYURBWLO-IBGZPJMESA-N 469.571 2.099 0 1 JEAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C 82236160 HWYQTWXYZHBCOJ-IFMALSPDSA-N 458.603 2.421 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95726391 ODASYZVEAOGOKH-GSHUGGBRSA-N 494.585 2.366 0 1 JEAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95847529 DERWQPYGNBVBMF-GXZWQRSESA-N 465.547 2.066 0 1 JEAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O 144315859 LUUHMTNJGRGXDT-RNCFNFMXSA-N 481.914 2.127 0 1 JEAF O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H]3CCCO3)s2)s1)[C@H]1CCCO1 169697714 RLIHFGZIFYDESW-VXGBXAGGSA-N 484.629 2.143 0 1 JEAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(CCO)cc4[nH]3)c2c1)N1CCOCC1 586958722 ICOGZYUMDVNMNT-UHFFFAOYSA-N 454.508 2.039 0 1 JEAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)NS(C)(=O)=O)c(=O)c3ccccc23)cc1OCC 587671224 ZKQPOYDRWNMXMD-CQSZACIVSA-N 459.524 2.439 0 1 JEAF CCCCNC(=S)NS(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1 1772570065 LNIDEQPLVWKJHY-UHFFFAOYSA-N 487.607 2.297 0 1 JEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc([P@](C)(=O)O)c2)o1 1857618438 FKPYKQOAWVRRMM-QGZVFWFLSA-N 479.470 2.320 0 1 JEAF C=CC(=O)N[C@@H]1CCN(c2ncnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)cc23)C1 1857751183 ZFAJDVDTCPJETR-GOSISDBHSA-N 488.596 2.410 0 1 JEAF O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCn2c1nc1ccccc12 20281020 NILBCMWKMFEBEY-INIZCTEOSA-N 454.537 2.241 0 1 JEAF O=C1N(CCCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CSC12CCCC2 27327817 ITMMPPLUNZIWLT-UHFFFAOYSA-N 462.641 2.379 0 1 JEAF CCCCS(=O)(=O)N[C@H](CCC(=O)O)C(=O)N1CCC(CCCC2CCNCC2)CC1 29206026 BUZQWLPEIIBEPQ-HXUWFJFHSA-N 459.653 2.348 0 1 JEAF CNC[C@H]1Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95853963 GJSCVGWEXUPFQW-LAPQFRIASA-N 459.547 2.304 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95888103 FVIUGJIVDURANE-SYYKKAFVSA-N 473.570 2.349 0 1 JEAF N[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NCCc1cccc(Cl)c1 205165776 MALJWUBSEFTRCS-AWEZNQCLSA-N 490.365 2.351 0 1 JEAF N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)n2)cnc1N1CC[C@H](F)C1 221245163 KFUBANNOQZGHJW-IBGZPJMESA-N 463.521 2.231 0 1 JEAF COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3ccc(S(C)(=O)=O)cc23)c1C(=O)OC 587651188 MXTDWFLYJXTOIL-UHFFFAOYSA-N 498.473 2.121 0 1 JEAF COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ccccc4OC(F)(F)F)c(C)cn23)n(C)c1=O 621431578 PSZMODNVSVTTND-LLVKDONJSA-N 465.388 2.080 0 1 JEAF Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccccc1C(=O)O 1772572113 MKKUPFHJNBWCTL-UHFFFAOYSA-N 464.507 2.082 0 1 JEAF COc1ccccc1[C@H]1NCCO[C@@H]1Oc1cc(F)c(S(=O)(=O)N=c2nc[nH]s2)cc1F 1857647665 SBDKQPIIGWPUDN-QZTJIDSGSA-N 484.506 2.114 0 1 JEAF COc1ncc(N2CCOCC2)cc1S(=O)(=O)N=c1cc[nH]c(-c2ccc(CN(C)C)cc2)c1 1857760485 AUASDTZFTRAYSJ-UHFFFAOYSA-N 483.594 2.273 0 1 JEAF CN1[C@H](CCC(=O)N2CCCC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1 2356300188 AXNPSQDMIOEFNK-YFVAEKQCSA-N 468.520 2.361 0 1 JEAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@H]2C[C@H](O)CN23)c2ccccc12 2356520879 BVVWVRYDWSTQOL-WMZHIEFXSA-N 475.545 2.308 0 1 JEAF CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 787263 UBEBVZASQQILIU-UXHICEINSA-N 464.994 2.232 0 1 JEAF CSCc1nc2c([nH]c1=O)[C@H](C)[C@]1(C(=O)N(C)c3ccccc31)[C@@]1(O)CCC(C(=O)O)=C21 14587061 HFXOVDHQTGZBCE-YPWITFSZSA-N 453.520 2.028 0 1 JEAF biogenic CC(=O)OC[C@]12[C@@H](CC[C@@H](O)[C@@]13CO3)[C@@](C)([C@@H]1C[C@@H]3C=CO[C@@H]3O1)[C@@H](C)C[C@H]2OC(C)=O 14773302 AKYZUGNYALTRHJ-ZRMUBTCUSA-N 450.528 2.329 0 1 JEAF biogenic CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc5nsnc5c4)CC3)nc21 45322869 TXKCPYNQAWJPHH-UHFFFAOYSA-N 496.578 2.033 0 1 JEAF C1COCCO[P@@]2(N3CC3)=NP(N3CC3)(N3CC3)=N[P@@](N3CC3)(=N2)OCCOCCO1 73310855 BBNBPOLLQVUEKH-CONSDPRKSA-N 495.398 2.198 0 1 JEAF C=CC(=O)NCCNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1 84712533 KBDHDXAAHCMNHX-UHFFFAOYSA-N 467.917 2.462 0 1 JEAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCCN1CCCC1 95675331 SLCLMSLRMDGYCU-GUDVDZBRSA-N 472.508 2.338 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95833773 BXOSNGZQRCHJGG-HOIFWPIMSA-N 493.601 2.433 0 1 JEAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO 95904727 QVAFTGDFIPFDRJ-YSGRDPCXSA-N 451.520 2.224 0 1 JEAF NC(=O)c1ccc(F)c(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)c1 143081188 ZOPUGIAXQNDWQJ-QGZVFWFLSA-N 451.454 2.166 0 1 JEAF CC1(C)[C@H](O)C[C@H]2[C@](C)(O)[C@H]3CC[C@H]4[C@@H](OC(=O)C5CCCCC5)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O 253687616 OHTMTBZXUAHCHO-SONCSWBJSA-N 480.642 2.300 0 1 JEAF COc1cncc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586935507 LKTWLQAUOBQCTG-HNNXBMFYSA-N 468.539 2.081 0 1 JEAF COc1ccc(Cc2nc3cc(Br)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956788 ISEHDXJAHDXBGJ-UHFFFAOYSA-N 467.345 2.341 0 1 JEAF CCS(=O)(=O)c1ccc2nc(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)[nH]c2c1 587231378 NVMARKHHURBOAW-UHFFFAOYSA-N 458.540 2.304 0 1 JEAF CC(=O)O[C@@H]1[C@@H]2[C@H](C)[C@@H](O)C=C[C@@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@@]21O 2356538861 SUNYHJOSWAZJSB-XGCPCGLSSA-N 450.528 2.072 0 1 JEAF Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1 4354156 FBDIVSDVDIEOKK-UHFFFAOYSA-N 487.578 2.137 0 3 JEAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@H]1C 61921756 LKDAMHONCJEZRZ-XJKCOSOUSA-N 457.369 2.116 0 3 JEAF CC(C)[C@H]1NC(=O)[C@H](C)[C@H](O)C[C@@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 29041894 JKARYSQDCYPQGG-QSXYEBRMSA-N 454.608 2.008 0 1 JEAF COc1cnc(-c2cccnn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 34820810 DMHOKXASLUWJCC-UHFFFAOYSA-N 470.489 2.196 0 1 JEAF N[C@@H](CC(=O)N1CCS[C@H]1C(=O)NCc1ccc(O)cc1)Cc1cc(F)c(F)cc1F 66080443 LLVZNJQSRNBDJA-SZNDQCEHSA-N 453.486 2.287 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC 82166472 VRNHBPPUZXYMAL-BWAGFHJFSA-N 458.603 2.421 0 1 JEAF CC(C)(C)NC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4ccccn4)CC3)C2)CC1 89454776 UFTRDCWGZFGNMU-HXUWFJFHSA-N 456.635 2.415 0 1 JEAF COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N[C@@H](C(=O)NCc2ccccc2F)[C@@H]1CO 95880298 KLHMJEOCVCXLCP-PBIIQAGSSA-N 463.509 2.231 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCCCC1 95887850 WUWHFUUUQPRUMO-UKAVVXHISA-N 487.018 2.041 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 95899629 KZFZBKCXZBZXIV-FEGXGRLVSA-N 481.549 2.148 0 1 JEAF CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C(=O)NC4CC4)[C@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1 104415317 JITJXNRZRRHLIV-ITNLRHSPSA-N 495.576 2.102 0 1 JEAF Cc1cc(N)nc(C)c1CNC(=O)c1ccn(S(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1 114080045 KBMZZOSYJTUSCB-UHFFFAOYSA-N 455.540 2.078 0 1 JEAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CN(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169313484 KDPQVUPTHMDGPZ-CVCLPOFHSA-N 482.547 2.089 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](C)C(=O)N2 299882914 QNHHIXSZVYIORK-VIZSFHNOSA-N 468.598 2.260 0 1 JEAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587613896 QAZJHKSIWKJWCH-APTRMMRNSA-N 481.482 2.425 0 1 JEAF CNc1cc(F)cc2c3c(N4CC[C@@H](NC)C4)[nH]c(CNC(=O)c4ocnc4C)nc-3nc12 1857651635 SNBSDIROXMUJOA-CYBMUJFWSA-N 452.494 2.268 0 1 JEAF CNC[C@]12C=C[C@@H]3[C@@]4(O)C(=O)CCCC[C@H]5CC[C@H]6CC(=C4C(=O)O)[C@]53[C@]61CN(C(=N)NC)C=C2 2356373566 CMILJLANSVBWOB-BHWXKXNBSA-N 480.609 2.033 0 1 JEAF C[C@](N)(CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 26264212 IALYIOCJBMWEKT-SQHAQQRYSA-N 474.605 2.412 0 1 JEAF OC[C@@H]1O[C@H](n2cnc3c(NCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272756 UTTUJAQDFZEXAM-XSARVHFWSA-N 461.522 2.072 0 1 JEAF CC(C)S(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1 95578770 RVRHOQRHZOCZSI-UHFFFAOYSA-N 498.602 2.295 0 1 JEAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C2=O 95754908 JUSCCGIBXKCTTO-QKLQHJQFSA-N 477.606 2.486 0 1 JEAF O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cocn1 95879818 DUCMYRPSNBEBHH-IQFVJIFQSA-N 460.534 2.336 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]1CO2 95888247 GVAXRWKVSZEJMW-IEIRFRATSA-N 486.613 2.408 0 1 JEAF O=C(CC(=O)c1ccc(F)cc1)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1 101580464 JHYVDTCOJVVGAT-UHFFFAOYSA-N 484.455 2.056 0 1 JEAF C[C@H](Nc1cc(C(N)=O)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1)C(N)=O 142485790 SSLDCNYHPUYQRB-HNNXBMFYSA-N 495.534 2.051 0 1 JEAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@H]2CC(=O)N(C)C2)n1 143071244 MRPZUZQCBHAAAY-INIZCTEOSA-N 457.542 2.110 0 1 JEAF CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21 169306288 ORWYOZASCLGCCB-HSGJQSDISA-N 468.506 2.484 0 1 JEAF COC(=O)[C@@H](N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1)C(C)C 169358503 MWYOTFYZEYNJJL-JHGQSZLQSA-N 493.453 2.290 0 1 JEAF COc1ccccc1[C@@H]1[C@H](C(=O)c2sc(C)nc2C)C(=O)C(=O)N1CCN1CCOCC1 169687992 SUQLMSDNRLLLEZ-RTBURBONSA-N 457.552 2.052 0 1 JEAF CC(C)Oc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc([N+](=O)[O-])cc2)cc1F 200516098 VPITVNBBSGONIS-UHFFFAOYSA-N 459.434 2.024 0 1 JEAF CC1=C(N2CCC3(CCN([C@@H](C)[C@@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206790866 TYEGYOCBCGKMJZ-HRAATJIYSA-N 454.523 2.233 0 1 JEAF COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 212414848 NVEGGBQTNWZDFS-QYZOEREBSA-N 495.425 2.425 0 1 JEAF in-vitro CNC(=O)Cn1cc(-c2ccc3ncc(N(CCN)c4cc(OC)cc(OC)c4)nc3c2)cn1 219341528 JQYPWJCACYTKIC-UHFFFAOYSA-N 461.526 2.353 0 1 JEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@]4(CCOC4)C3)n2)cc1OC(F)F 653671295 VNWPMARRCPCDFQ-DFFLPILJSA-N 460.485 2.317 0 1 JEAF C[C@H](N=O)[C@@H](N=O)[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963664160 DKIWIDVIZBIXKW-PZLIPGEDSA-N 454.483 2.224 0 1 JEAF O=C1NCC(=O)N2CCN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)C[C@H]12 1772641465 INECCRVHCAUNPJ-GOSISDBHSA-N 485.422 2.224 0 1 JEAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCC(F)(F)CC4)[C@@H](O)[C@H]3O2)cc1 2356288576 HLBJIYWRJGNCFM-XUJOWKJQSA-N 454.514 2.155 0 1 JEAF Cn1ccc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc21 36379062 TWMVCOSDOPHCPT-UHFFFAOYSA-N 455.508 2.152 0 3 JEAF C[C@@H]1CCCCN1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 253966802 RCLQOLQTBKQAPR-CVEARBPZSA-N 451.618 2.083 0 3 JEAF NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1 3818209 PAADKMGOWLKFFQ-NBUZRDOWSA-N 489.598 2.408 0 1 JEAF CN(C)CCn1c(=O)c2ccc3c4c(nn3CCN3CCCCC3)-c3cc(N)ccc3-n(c1=O)c24 27757146 SQDNQVPSVXUZHZ-UHFFFAOYSA-N 473.581 2.112 0 1 JEAF COc1ccccc1N1CCN(CCCON2C(=O)[C@H]3[C@@H]4C=C[C@@](OC)(CC4)[C@@H]3C2=O)CC1 40898381 UIPXVRQAUIPYIL-RSPLEMODSA-N 455.555 2.105 0 1 JEAF C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@@H]4CC[C@]3(C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2 43815282 KFAGDIJESKSELW-DIVXSDILSA-N 482.614 2.059 0 1 JEAF CC(C)(Cc1ccc(NC(=O)CCCN)cc1)NC[C@@H](O)c1cc(O)cc2c1OCC(=O)N2 45257172 YDHFEWMVFQLZCK-HXUWFJFHSA-N 456.543 2.045 0 1 JEAF COc1cccc(CNc2nc(Cl)nc3c2ncn3[C@H]2O[C@H](c3ccon3)[C@H](O)[C@@H]2O)c1 49053490 STCNICLTUMOWJH-OLMMMNRUSA-N 458.862 2.080 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@H]1O2 95901373 XXGMCPLWTXDZMN-PMSBSAKUSA-N 458.486 2.112 0 1 JEAF 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2.367 0 1 JEAF C[C@H](CC[C@@H](O)[C@@H](O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356321130 PYLPANOYZCSFOX-RLVSTMRTSA-N 454.648 2.078 0 1 JEAF CC(=O)O[C@H]1C[C@H](O)C2=C[C@@H](O)[C@@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)C2)C3(C)C 2356469338 JJNZROKUXHWIPI-FYZBYCDISA-N 492.565 2.175 0 1 JEAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C=Cc1ccccc1 2356745891 CCNOTKXBNBKSMQ-VJBMBRPKSA-N 477.561 2.096 0 1 JEAF COc1cc([C@H]2[C@H]3C(=O)[C@@]4(O)OC[C@H]2[C@H]4C=C3[C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O 2356783495 LNLXUVRWFZAUFM-JIZJZMCHSA-N 466.442 2.020 0 1 JEAF CCOc1cc(OC2CCN(S(C)(=O)=O)CC2)cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 14953289 MYXDQJCUFNEXCT-OAQYLSRUSA-N 490.582 2.410 0 1 JEAF CCO[C@]12CC[C@H](C(=O)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@@H]12 58538581 LXYMAMBIGFXLBY-LZCPXLSCSA-N 483.609 2.357 0 1 JEAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C 82236161 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O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2cccc(OC3CCCC3)c2)C2CC2)c(=O)[nH]1 116101185 GBGUESREKMPTPP-JOCHJYFZSA-N 477.583 2.293 0 1 JEAF CCC(=O)OC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]14)[C@@H]32 143115862 DKPOIKMBXFBEEP-IRCHXDIHSA-N 484.593 2.422 0 1 JEAF Cn1c(OC2CCN(c3cccc(CN4CCOCC4)c3)CC2)nc(-c2ccncn2)cc1=O 146521240 WSJFOYQSHBULOU-UHFFFAOYSA-N 462.554 2.117 0 1 JEAF CC(C)Oc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(F)cc2F)cc1F 200512411 RTZOYNJXYRFCMD-UHFFFAOYSA-N 450.417 2.394 0 1 JEAF NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21 473157109 UAQQVOLUJKQMGC-GMAHTHKFSA-N 457.644 2.163 0 1 JEAF CC(C)C[C@@H]1C(=O)N(C[C@H](C(=O)C(=O)N[C@H](C)C(=O)O)c2ccccc2)C(=O)[C@@H]1c1ccc(O)cc1 473198569 OJVANPOAMJMOFC-YPVJZLTNSA-N 494.544 2.449 0 1 JEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587227418 MHVJGDPCJZVXQC-UHFFFAOYSA-N 461.482 2.165 0 1 JEAF Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3c2noc(-c3cccnc3)n2)cnn1-c1nc(=O)c2cccn2[nH]1 1857577718 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CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccccc3)n2)CC1 203729640 WLXCHJXWFBSEFZ-UHFFFAOYSA-N 465.539 2.306 0 1 JEAF Cc1c([C@@H](O)CN2C[C@H]3C[C@@H]2CN3C[C@H](O)c2ccc3c(c2)C[C@H](C)OC3=O)ccc2c1COC2=O 205508091 WJAVGKMVVNZROZ-XHJWYZJMSA-N 492.572 2.292 0 1 JEAF C[C@@H](Nc1ccccc1)c1cc(C(=O)N2CCOCC2)cn2c(=O)cc(N3CCOCC3)nc12 299833083 NVGKVKCFPRHGPX-GOSISDBHSA-N 463.538 2.177 0 1 JEAF COC(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586938460 VZZFBRUVOWBQLI-INIZCTEOSA-N 485.971 2.457 0 1 JEAF COC(=O)c1ccnc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc12 587139394 JHEKINSWGIGMBM-UHFFFAOYSA-N 499.318 2.334 0 1 JEAF N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1 1772607679 CWLQMMWTQOWUSZ-UHFFFAOYSA-N 474.565 2.173 0 1 JEAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c([C@@](C)(O)c3cncn3C)sc21 1857619265 ZPOZKMMLDSGPGP-DEOSSOPVSA-N 468.579 2.412 0 1 JEAF COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@@H](CCC(=O)N2CCc4ccccc42)N3C)cc1 2356837750 LMPZTKNLEROHNF-QQSVUBKYSA-N 462.594 2.438 0 1 JEAF CCc1nc2ccc(C(=O)NCCN3CCNC3=O)cn2c1N(CCC(C)C)CCN(C)C 61906825 MBCXSOCKVICHMX-UHFFFAOYSA-N 457.623 2.066 0 3 JEAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 61945453 JREWSGKLNJRHPT-FVJLSDCUSA-N 476.553 2.106 0 3 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)OCc2cnnn2CCCC1=O 61946274 HYXYHDZNHQRBPW-WWMYMODYSA-N 476.553 2.106 0 3 JEAF CC(C)NC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 4277915 JFFUKTGGUOJWBB-LEWJYISDSA-N 489.592 2.011 0 1 JEAF biogenic CCCCc1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12 27299169 VBVWWEULHKPGSY-KRWDZBQOSA-N 495.540 2.192 0 1 JEAF Nc1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2[nH]c(=O)sc12 40475112 VIGHRUPQEVSUSD-UHFFFAOYSA-N 479.624 2.074 0 1 JEAF N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1 58541284 JKXJJLHYGBYWBT-URXFXBBRSA-N 469.545 2.408 0 1 JEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(CC(C)C)CC2(C)C)cc1 73197673 UMDGFHBWRODRDH-RTWAWAEBSA-N 476.643 2.218 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cnccn2)C1 82198898 YSKUKFVTGVXNCD-QUCCMNQESA-N 456.543 2.253 0 1 JEAF COc1cc([C@H]2Oc3c(O)ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)c3[C@@H]2CO)ccc1O 85949071 QYCJAWYDGRZSTO-KXVROGSLSA-N 482.441 2.405 0 1 JEAF in-man Cc1ccc2oc(=O)n(CCCn3cc(COCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]45)nn3)c2c1 87613117 KYTKGLWBLOSDRN-FFZOFVMBSA-N 472.571 2.047 0 1 JEAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)CC3)cc1 95572919 HSTOUIMRKOEGJK-UHFFFAOYSA-N 460.542 2.474 0 1 JEAF CNC[C@H]1Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95855190 GJSCVGWEXUPFQW-PJSUUKDQSA-N 459.547 2.304 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95900592 UITZQDWRSZBATF-LGCHTUQSSA-N 472.563 2.398 0 1 JEAF Cc1c(Cl)cccc1S(=O)(=O)NC1(C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)CC1 148529551 XMKLDAOIBDQRAC-IYYAYNBDSA-N 466.003 2.256 0 1 JEAF CN(Cc1ccccc1)C(=O)[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169694450 PIQAWHRDGOBTAS-BCTJHDQDSA-N 488.584 2.410 0 1 JEAF O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Cl)nc54)CC3)nc2N1 221101713 OTIXAUHGUCYHBD-UHFFFAOYSA-N 468.945 2.030 0 1 JEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3occ(OC)c3c2Cl)cc1 221462456 HWOAARCCOSNNKA-ZIXMXCCESA-N 464.898 2.209 0 1 JEAF O=C(NCCO)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 299881381 NXFIQLCMUYXNLF-SMIHKQSGSA-N 495.576 2.082 0 1 JEAF COC(=O)c1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2n1 586933893 ZESCZKBIVLLNLX-UHFFFAOYSA-N 493.501 2.489 0 1 JEAF O=S(=O)(c1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1)N1CCOCC1 587008784 OIDZVHXRXYBSBN-UHFFFAOYSA-N 463.317 2.056 0 1 JEAF NNc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)n3ncc4ccc(Cl)cc4c3=O)C2)cc1 587653602 CAGSVESDBQOABL-AWEZNQCLSA-N 461.931 2.077 0 1 JEAF CCOc1ccc(-c2nn(C(=O)Cn3ncn4nccc4c3=O)c(=O)c3ccccc23)cc1OCC 587671148 YHAPRWJMUCVUQV-UHFFFAOYSA-N 486.488 2.406 0 1 JEAF Cc1cn2c3c(=O)n([C@@H](C)c4ncnn4C)c(=O)n(C)c3nc2n1-c1ccccc1OC(F)(F)F 621431755 GIEGGGAVSVMAHK-LBPRGKRZSA-N 488.430 2.083 0 1 JEAF COC(=O)c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1 1857583856 KYNMVHITTTVCKK-UHFFFAOYSA-N 463.538 2.150 0 1 JEAF CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1CCCNC(=O)OC(C)(C)C 1857610052 LWEBKJJANSXSQD-UHFFFAOYSA-N 470.534 2.222 0 1 JEAF CC(=O)O[C@H]1[C@H](O)[C@]2(O)C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@H]2Cc3occc3[C@](C)(O)[C@@H]21 2356409400 HYNBRMGFDCSWAW-NZKCNIEISA-N 450.528 2.071 0 1 JEAF C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1 27105346 RIPLDNAJHPDOSO-APWZRJJASA-N 463.538 2.386 0 1 JEAF CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82166129 FZKQRCXGONXJTJ-VXKWHMMOSA-N 490.670 2.374 0 1 JEAF Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2 84604133 WSLOVPWTBFBTEQ-LLVKDONJSA-N 470.295 2.204 0 1 JEAF COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CCCC(C)C)c(C)cc2c1 85592508 UJOAENQQXSJDGI-LFDDEIAMSA-N 478.538 2.050 0 1 JEAF biogenic,in-vitro Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1 95675931 FWLXELJMTMEYKB-FDFHNCONSA-N 484.578 2.303 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2 95700968 HSYRIBPGSBPZNX-AJSPWDPRSA-N 452.555 2.431 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(OC)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95708717 QTNUIOHZHJCDIV-DRSNIGMVSA-N 471.554 2.082 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95711318 GWIXTHCSKGXARS-KGVIQGDOSA-N 455.555 2.382 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)C 95832608 VCRKNKMPQDEVAF-SEPYTNNBSA-N 493.601 2.337 0 1 JEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95905899 OQWCEKLOQKMTDM-WAOWUJCRSA-N 458.898 2.190 0 1 JEAF N=C(N)c1ccc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1 96271553 HFBIXRUIEITRJG-HXUWFJFHSA-N 465.510 2.027 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1[C@@H]1CCO[C@@H](C)C1 961954754 UYEXSZUTGAYVJK-KTALEXIFSA-N 479.577 2.234 0 1 JEAF Cn1nc(C2=C(C3=CN(CCCn4ccnc4)[C@H]4C=C(F)C=C[C@@H]34)C(=O)NC2=O)c2cccnc21 1857535934 IRAUVHKOAVJKPB-LPHOPBHVSA-N 471.496 2.273 0 1 JEAF COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCCc2ccccc2)ccc1CN 1857598755 CYEYRTLTAZPJTL-UPVQGACJSA-N 488.592 2.438 0 1 JEAF C[C@@H]1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)C[C@@H](C)N1 1857610696 CONQHWMHUAGPKQ-HUUCEWRRSA-N 460.546 2.275 0 1 JEAF O=C(C=Cc1ccccc1)O[C@@H]1C[C@](OC(=O)C=Cc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1O 2356677326 OZIZFBLYKGBJPO-NNUZDRNGSA-N 452.459 2.207 0 1 JEAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356695851 ZGPNCTWJGMFQSJ-YSFYHYPLSA-N 499.633 2.459 0 1 JEAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C 2356836215 KYHURFNPSGHXGI-SGGJORCASA-N 486.620 2.316 0 1 JEAF CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1 13503287 FVHBYUGXADUUFY-NFBKMPQASA-N 479.643 2.446 0 3 JEAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(C(N)=O)CC4)cccc2-3)cc1 13492135 WKTFLAJOGAQWFX-UHFFFAOYSA-N 459.506 2.433 0 1 JEAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(C(F)(F)F)O2 14966329 XHILZVTVIKVPKW-IBGZPJMESA-N 452.437 2.053 0 1 JEAF O=C1NC(=O)[C@@H](Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1 27863785 FTNVZLUVDQBQQM-RBBKRZOGSA-N 471.579 2.285 0 1 JEAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccncc4)oc(=O)c3C(=O)[C@@H]12 28759249 ACXPJPLICQQAOX-HFNQUKSGSA-N 455.507 2.192 0 1 JEAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)CN(CCO)CCO 29559030 OAZGLXFQIVEFTB-OAHLLOKOSA-N 480.924 2.201 0 1 JEAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccccc1 43527304 UEBHZQYZAQMYCV-AOHZBQACSA-N 454.640 2.498 0 1 JEAF biogenic COCCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F 64549344 DWAMRDOLBKMLPZ-UHFFFAOYSA-N 459.494 2.316 0 1 JEAF NCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209540 RRCPQUDYFPIGKP-QGZVFWFLSA-N 461.444 2.494 0 1 JEAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C 82237146 MOXZVGJNEZOLTR-FPOVZHCZSA-N 458.603 2.484 0 1 JEAF COc1cc(N2CCC(N)CC2)ccc1-c1nc2c(C)nn(C3CCN(C)CC3)c(=O)c2[nH]1 95557083 SRIZUFOSKNUVBJ-UHFFFAOYSA-N 451.575 2.298 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679829 UYWUSPZEBRIUTO-ZOCZFRKYSA-N 453.605 2.274 0 1 JEAF CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)Nc5ccccc5)ccc4O[C@H]3[C@H](CO)O2)CC1 95900091 XHCVFSNWTHZPMF-IQKBUIRBSA-N 480.565 2.489 0 1 JEAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCNCC4)cn3)nc2n1C1CCCC1 113531711 IXLOPBXFESKDHV-UHFFFAOYSA-N 462.558 2.432 0 1 JEAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COC[C@H](O)CO)C2 148698541 WDNUXKLDDQZBAM-WMIUQDELSA-N 485.621 2.290 0 1 JEAF O=C(c1cccnc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 149155153 ZFOFDDMXZUPHEI-UHFFFAOYSA-N 475.524 2.372 0 1 JEAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NCCCO)cn3)[C@H](C)C2)c1C 201147877 PLQZPWBHSFFXHV-GOSISDBHSA-N 475.597 2.302 0 1 JEAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1N[C@H]1CC[C@H](O)C1 1772577106 RHOQJZOHJOWYFT-RLFYNMQTSA-N 460.485 2.119 0 1 JEAF O=C(CC1([C@H]2CO[C@H]3CCC[C@H]3N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@@H](O)C1 1772588372 KBNQOTRVPLKVEM-RSPOEFSDSA-N 469.003 2.414 0 1 JEAF CC(=O)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 2356437058 FQXKZRWLIJVZPF-NWBRSBMVSA-N 478.626 2.482 0 1 JEAF C[C@@H]1CC=CC=CC=CC=CC=C[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@@H](O)C[C@H](O)CCCC(=O)O1 2356579731 IHDJQXUNCVBVSK-UYRWNNBYSA-N 464.555 2.198 0 1 JEAF C[C@@H](CCC(=O)NCCO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356870186 XOFWBALXPOHHAW-JQGBPECCSA-N 451.648 2.473 0 1 JEAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C 786905 OACLPLNKCVAGRH-VGSWGCGISA-N 452.555 2.096 0 1 JEAF O=C(Nc1ccc(Cl)cc1)c1cc2c(cc1Cl)SC(NNCCO)=NS2(=O)=O 1859569 WITASGVOQSNXIM-UHFFFAOYSA-N 461.352 2.483 0 1 JEAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@H](CC(=O)O)c3cc(F)ccc3F)cc2c1 13776184 AWHAGMFITVFACL-MRXNPFEDSA-N 458.421 2.447 0 1 JEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3nccn3)ccc(F)c12 28826959 AULYZZBYQNKBBN-OAHLLOKOSA-N 468.514 2.423 0 1 JEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cccn3)nccc12 28826968 KVIXYBWOZQTNIY-MRXNPFEDSA-N 450.524 2.284 0 1 JEAF COc1ccc(N(CC(=O)O)C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc1OC 29346009 SABVUJZFHKMAHM-QGZVFWFLSA-N 474.466 2.281 0 1 JEAF CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H](CO)O1 95676943 SSRDXPKUDSQVJV-OWCLPIDISA-N 454.376 2.353 0 1 JEAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4cccc(OC)c4)ccc3O[C@@H]2[C@@H](CO)O1 95900245 YUJPPMQDMPRDFH-ZUAOHOGDSA-N 490.578 2.407 0 1 JEAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C(=O)C[C@@]3(C)C[C@@H]2C)CC1 169292466 GKDLGHONOSJPAV-DGVLTSMXSA-N 453.583 2.444 0 1 JEAF CC[C@H](C)NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cc(OC)c(OC)c(OC)c1 299883092 QUCWRKIUYSKDJN-LSDHHAIUSA-N 471.558 2.399 0 1 JEAF COCCNc1nc2ccccn2c(=O)c1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962649599 XXBAVELVFBVUKM-RLWLMLJZSA-N 473.533 2.489 0 1 JEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12c1cc(OC)c(OC)cc1CCN2C(=O)c1ccccc1N 963134454 CHYCYRSNXFMTNZ-AFMDSPMNSA-N 481.549 2.221 0 1 JEAF CN1C(=N)N[C@]2(Cc3c([nH]c4ccccc34)[C@]3(C(=O)N(C)C(=N)N3C)[C@@H]2c2c[nH]c3ccccc23)C1=O 2356505632 KJHOCLYVJRTASU-PHXCCWLDSA-N 494.559 2.258 0 1 JEAF CC(C)NC(=O)N1CCN(C(=O)C2CCCCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 4277893 DKCDCWAZRSHKRF-LEWJYISDSA-N 477.650 2.138 0 1 JEAF biogenic O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2c1=O)N1CCOCC1 9490120 GRDQMXRMPKXJFG-QFIPXVFZSA-N 482.562 2.311 0 1 JEAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82236621 WPHFGQURXCJUIZ-MAUKXSAKSA-N 450.967 2.130 0 1 JEAF C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1 95560357 CLPJEHNKARSBTP-QHCPKHFHSA-N 477.609 2.239 0 1 JEAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)cc1 95676395 VIRGWJWOQCDSPY-FSSWDIPSSA-N 462.591 2.108 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C 95686876 GUMWWISKQNLWNR-IUKKYPGJSA-N 490.626 2.459 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95693150 PQYPJTAQDSWLTB-WJONJSRFSA-N 469.542 2.081 0 1 JEAF COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95875313 TYHXJDUMAFQFOP-VBOOUTDYSA-N 479.621 2.446 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(CC3CCC3)C1=O)N2 100425311 MBYSCTMGEOPGQF-GOEBONIOSA-N 494.595 2.194 0 1 JEAF O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116880559 YGCYKAKZEZYUMC-QHAWAJNXSA-N 458.603 2.009 0 1 JEAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Cl)cc1 137159499 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N=C(N)NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 13440168 FELYKPDHPVGTIA-DQEYMECFSA-N 499.619 2.255 0 1 JEAF COc1ccc2c(C)c(CC(=O)NCCC(=O)N[C@H](Cc3ccccc3)C(=O)O)c(=O)oc2c1C 15959657 SKVKIAVEHNRVCJ-HXUWFJFHSA-N 480.517 2.279 0 1 JEAF biogenic CCOC(=O)c1c[nH]c2ccc([C@@]3(CCC(=O)NCCC(C)C)CCC(=O)NC3=O)cc2c1=O 28251584 KDCONGFLMVNZQR-RUZDIDTESA-N 469.538 2.322 0 1 JEAF CCCO[C@@H]1[C@@H](O)[C@@H](OCC)O[C@@H]1[C@@H](COC(=O)c1ccccc1O)OC(=O)c1ccccc1O 33872447 VKRBJYIBLRSBNI-CITZFPKPSA-N 490.505 2.398 0 1 JEAF Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O 49115831 MZDLFVKFDHPYOO-BFHYXJOUSA-N 478.880 2.152 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCc1ccco1 82071008 GUCCGKUPUYOURI-LJQANCHMSA-N 456.524 2.485 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C 82236776 DRFBMRAENQKVDH-UYAOXDASSA-N 464.994 2.376 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95708485 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COc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)cc1F 1772603090 WVIJYQPKRLAJHG-UHFFFAOYSA-N 494.575 2.259 0 1 JEAF CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3OC[C@H]2C)C1=O 1857615956 OGDOIKNJDBANQY-SGANQWHYSA-N 478.505 2.368 0 1 JEAF C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C 2356501030 LBBNRFISSBZUDC-YYEITNSUSA-N 479.658 2.098 0 1 JEAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43CO)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2356625239 FHVGMXVCRMOQAV-QAJOGYARSA-N 470.584 2.404 0 1 JEAF CCC[C@H](Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 27210206 OIYNQSWZWOFEGU-QAPCUYQASA-N 480.525 2.363 0 1 JEAF COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819940 RJIXLIBQGNJECR-UHFFFAOYSA-N 470.489 2.196 0 1 JEAF COCc1cc(C[C@H]2CNCC[C@@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1 50714514 HIGKQRSCOGRDHO-MSOLQXFVSA-N 467.570 2.486 0 1 JEAF biogenic 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CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Cl)ncnc4[nH]3)cccc12 586938745 XMKGZIROOYNXPZ-CYBMUJFWSA-N 473.946 2.121 0 1 JEAF Cc1c(Br)cnc2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc12 586956217 ZWEZWIXQBSYBFV-UHFFFAOYSA-N 499.435 2.342 0 1 JEAF CC(C)NC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(N)=O 25421492 JFFUKTGGUOJWBB-NHCUHLMSSA-N 489.592 2.011 0 1 JEAF biogenic COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 40893480 WQLAQCQSGDLQKC-AWEZNQCLSA-N 474.461 2.407 0 1 JEAF COC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71418510 SSPORCPQXWFZQQ-IBGZPJMESA-N 463.529 2.305 0 1 JEAF CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196930 QHOFZAAVJQVMNO-QNWVGRARSA-N 454.571 2.232 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95727035 XWQQSFZJIADICS-HBUWYVDXSA-N 489.432 2.476 0 1 JEAF CCCNC(=O)N1CC2(CCN(S(=O)(=O)CC)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95796432 RSITXVLTPUXVES-IBGZPJMESA-N 478.615 2.328 0 1 JEAF CCCN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)NCCc1cn(C)cn1)[C@@H]2CO 95880506 FDABBZNUFBWLDW-VGCGRUFVSA-N 493.583 2.120 0 1 JEAF CN(C[C@@H]1CCCO1)C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C 149811498 JXWIXAGPPLGPGR-INIZCTEOSA-N 477.529 2.124 0 1 JEAF COc1cc2c(c(OC)c1[C@H]1OC[C@@]3(O)[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@H]13)OCO2 238774930 ZJVIKCAXFOBLGX-MOUJVFPESA-N 490.461 2.369 0 1 JEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCN(Cc3ccccn3)CC2)CC1 261151639 PCAZNERMUTVJEN-XUTJKUGGSA-N 483.642 2.496 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(O)c4[nH]3)cccc12 586937247 SBZDUIBBFMGRDO-MRXNPFEDSA-N 453.524 2.383 0 1 JEAF COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441024 CUECFVHBOBAYKW-KBMIEXCESA-N 451.475 2.307 0 1 JEAF Cc1ccnc2c1CCN[C@@]21C=C(CO)O[C@H](CN(Cc2cccnc2)Cc2cccnc2)C1=O 963071772 KZVKOLIZAIYOLK-SQHAQQRYSA-N 471.561 2.068 0 1 JEAF COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N(C)C 1772615110 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CN(C)CCc1c[nH]c2ccc(CCN3C(=O)N[C@H](Cc4ccc(NS(C)(=O)=O)cc4)C3=O)cc12 13603560 SVSDLLFCHKJYIZ-HSZRJFAPSA-N 497.621 2.349 0 1 JEAF COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CCN(C)CC1)[C@@H]1c3ccccc3CCN1C2=O 20208940 JYHCPZZXYBTASC-FTJBHMTQSA-N 492.620 2.294 0 1 JEAF O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1cccnc1 29413321 JAOWPYZUQYNRJP-UHFFFAOYSA-N 493.010 2.142 0 1 JEAF C[C@@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]32C)C1 39559821 MHRXJYCBHPYIQC-GBLJUYAYSA-N 482.614 2.227 0 1 JEAF OC[C@H]1O[C@H](n2ncc3c(SC/C=C/c4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O 48999782 FJTBNCRQEZICPX-PRHATVFKSA-N 479.356 2.006 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95711615 JURWRXIXRXYQLW-VBQJREDUSA-N 492.436 2.268 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95891737 SYGWJDNQUITLCA-HARLFGEKSA-N 499.539 2.498 0 1 JEAF 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C[C@H](c1nc2c(c(Br)nn2C)c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21 43204971 CPQLXZTVSCHWPG-SNVBAGLBSA-N 466.303 2.213 0 1 JEAF Cc1ccc2c(c1)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 82166687 OVIBDBBYBTXRKN-RDPSFJRHSA-N 478.593 2.400 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C 95680922 VIBHKALQITXVMO-SAHWJRBASA-N 495.580 2.472 0 1 JEAF COc1ccccc1N1CCN(CCCON2C(=O)[C@H]3[C@@H]4C(=O)C[C@@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 169370864 VARSBEQERZZGBX-NZEDBWRBSA-N 469.582 2.375 0 1 JEAF OC[C@H]1O[C@@H](O[C@H]2CCCCc3ccc(O)c(c3)Oc3ccc(cc3)CC2)[C@H](O)[C@@H](O)[C@@H]1O 238759076 QSTYADUFZMJDBF-BVLUCXKNSA-N 460.523 2.029 0 1 JEAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 299881343 NVQOFKYKICRPFI-GMKZXUHWSA-N 476.533 2.135 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)CNC(=O)OCc2ccccc2)C1 299885329 VHPKEOHQFFZWDB-PSWRPDDJSA-N 477.602 2.222 0 1 JEAF CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2cc(Cl)ccc2OC[C@@H](C)N(C)C1=O 618016935 CLLSGFXIWKUKTO-XOKHGSTOSA-N 467.950 2.073 0 1 JEAF COC(=O)C[C@H]1C(=O)N(Cc2ccccc2OC)C=C[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962916122 WZUOPLAZZXPMBK-ZYLNGJIFSA-N 468.481 2.364 0 1 JEAF CCOc1ccc([C@]2(CN)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1 963685970 JLWPRIOSVNNURV-PNIUZAESSA-N 489.572 2.401 0 1 JEAF Cc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 1772642056 PHHNYNGDTLMQQP-UHFFFAOYSA-N 484.697 2.445 0 1 JEAF COC(=O)C[C@@H]1[C@@H]2C[C@H]([C@H](C)O)[C@@H]3N1CCc1c([nH]c4ccc(OC)cc14)[C@]3(C(=O)OC)C2 1911576311 LKMRYJSPZIYYDF-VRTIUPLNSA-N 456.539 2.166 0 1 JEAF CC(=O)N[C@H](CS[C@H](C=CC=CC=CCCCC(=O)O)[C@H](O)CCCC(=O)O)C(=O)O 2356484782 HOQKVFXMQKUNKQ-KZNAEPCWSA-N 457.545 2.217 0 1 JEAF CN1[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1 2356815907 CWTSOAUKLQHCFG-MZKUHISZSA-N 467.658 2.321 0 1 JEAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CC(C)C)C(=O)N2 756074 OMFIIVSXQHDAKM-VXKWHMMOSA-N 458.603 2.277 0 1 JEAF C[C@H](O)CN(C[C@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048565 PUMBZEVKNDRESP-ROUUACIJSA-N 483.569 2.135 0 1 JEAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)[C@H](O)c3ccccc3)C[C@H]12 25208541 YEAFZYNIMHDWDH-ZJSXRUAMSA-N 485.496 2.421 0 1 JEAF biogenic CCOC(=O)CO[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26748553 WRNCLQKVQCFBJY-DYJNRGOWSA-N 466.383 2.082 0 1 JEAF CCc1c2c(nc3cccc(OC)c13)-c1cc3c(c(=O)n1[C@H]2OCCO)COC(=O)[C@]3(O)CC 27198145 VFSKCERUNMZMFR-ZCYQVOJMSA-N 466.490 2.158 0 1 JEAF CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O 33666019 RBLZLIHEPFBPQG-YEJXKQKISA-N 458.511 2.091 0 1 JEAF biogenic CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C 82236778 DRFBMRAENQKVDH-QUCCMNQESA-N 464.994 2.376 0 1 JEAF O=C(O[C@H]1CCS(=O)(=O)c2ccc(Br)cc21)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12 95577446 AENVIUXFIDGFED-LLGFUMIMSA-N 491.363 2.463 0 1 JEAF in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C 95713948 GFMURMVTWAAFPZ-RLYJQERXSA-N 480.609 2.492 0 1 JEAF COC(=O)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1 136203442 BGCBNMVZAIPJRP-QFBILLFUSA-N 466.469 2.286 0 1 JEAF COC(=O)c1ccc(CN(Cc2cnc3nc(N)nc(O)c3n2)S(=O)(=O)c2ccc(C)cc2)cc1 169324823 GLUJRAZJRYZNSS-UHFFFAOYSA-N 494.533 2.194 0 1 JEAF Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 204763211 ZVASOJHKRGCZAF-UHFFFAOYSA-N 480.554 2.010 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCCOc4ccc(Cl)cc4)nc23)N1 205045741 JGNOMFKXVROUDN-DHDCSXOGSA-N 454.878 2.023 0 1 JEAF COCc1c(-c2cc3cccc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1 217794214 UOLVKDARJVDDRV-UHFFFAOYSA-N 452.540 2.280 0 1 JEAF CCC1(CC)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2C(=O)N2CCOCC2)c2cc(Cl)ccc21 219025969 IUZLLIZGTHURNH-DYESRHJHSA-N 463.022 2.266 0 1 JEAF CC(=O)N[C@H]1CCN(c2ncc(-c3ccnc(Nc4ccc(CN5CCOCC5)nc4)n3)cc2C#N)C1 223211935 RLBUZTXYXGIIKV-QHCPKHFHSA-N 499.579 2.096 0 1 JEAF CCc1nc(C(N)=O)c(Nc2cccc(N3CCN(C)CC3)c2)nc1N[C@H]1CC[C@H](O)CC1 261106224 HLRNQALVSFYMKM-RUCARUNLSA-N 453.591 2.349 0 1 JEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)ncc(F)c4[nH]3)cc2)CC1 586957314 YAIDRIPZCRYEPK-UHFFFAOYSA-N 482.335 2.379 0 1 JEAF CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCN)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 653787479 WOBIWOVULPDZAW-QXIQULQJSA-N 469.626 2.472 0 1 JEAF CC(C)(CNS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 1772642908 PARKQDBNAWVAIR-UAASOLKGSA-N 468.019 2.441 0 1 JEAF C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3C=C[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356558269 RPIFLRPWHDHFOI-QGSRIDLGSA-N 480.642 2.130 0 1 JEAF CC(C)(C)CC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)N(C(=O)CC(C)(C)C)C1 2356763428 INSAHKXWEYWWHM-AQNXPRMDSA-N 472.630 2.157 0 1 JEAF CCOC[C@@H]1C(=O)[C@@]23C[C@H]1C[C@H](CC(C)=O)[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC(C)=O 2356771482 YVNPAVGKTQXPIP-BECIOZENSA-N 492.609 2.277 0 1 JEAF CNC[C@]12CC[C@@H]3[C@@]4(O)C(=O)CCCC[C@@H]5CC[C@H]6CC(=C4C(=O)O)[C@@]35[C@@]61CN(C(=N)NC)CC2 2356841490 NJHGZWVMHPTVKW-KZGBOCGCSA-N 484.641 2.134 0 1 JEAF CC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12 2356851957 QLMUATZHXYBJMO-WSUBETFTSA-N 474.473 2.139 0 1 JEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CO)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 71281339 VYEHKJZEGTZXEK-AZIXLERZSA-N 495.488 2.049 0 1 JEAF Nc1nc(N2CCN(Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12 82156841 ZBBRDBZBUORDFW-UHFFFAOYSA-N 455.320 2.446 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 95901289 ZWHBHJFNFQTCTN-PYTYSOFPSA-N 474.517 2.430 0 1 JEAF CC(C)[C@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 116099798 XNXYILWCZJOIEB-NRFANRHFSA-N 483.562 2.145 0 1 JEAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1 169324898 ZBSURXIIEJERBJ-NFOAKXCPSA-N 474.414 2.217 0 1 JEAF Cc1c(CNc2ccc(Cl)c(C(=O)N[C@H](CCC(=O)O)C(=O)O)c2)ccc2nc(N)nc(N)c12 169333734 VLIZNMNHNMQUCV-MRXNPFEDSA-N 486.916 2.416 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)cnc54)C[C@@H]3CO2)c1C 473170675 HZNNIDAPNRQITQ-SYYKKAFVSA-N 488.527 2.370 0 1 JEAF O=C(c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1)N1CCN(CCO)CC1 587040938 JUXUXCMKMZZWBW-YADHBBJMSA-N 451.596 2.259 0 1 JEAF COCCN(CCOC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@H]1O 2356322549 OOBNKUFXMFNWTI-BAGDFANOSA-N 490.645 2.156 0 1 JEAF CC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1Cc1cn(CCC2OCCO2)nn1 96020686 JHJBLXHXAOSYMH-INIZCTEOSA-N 454.524 2.178 0 3 JEAF Cc1cccc(C)c1NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1ccc(O)cc1 199237225 UKBIMIAUEAEMIB-QHCPKHFHSA-N 459.568 2.053 0 3 JEAF CS(=O)(=O)Nc1ccc(N2CCN(C[C@@H](O)COc3cccc4c3CCCC4=O)CC2)cc1 26732252 GGJBLPUTILVLNH-HXUWFJFHSA-N 473.595 2.139 0 1 JEAF CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@H]2C[C@@H]2CO)cc1 27309573 LRPBNACYTHQUQM-RTBURBONSA-N 491.523 2.251 0 1 JEAF CO[C@]12CC[C@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 89464663 SILMEZJWWQTRJT-PIDBVZDXSA-N 464.562 2.484 0 1 JEAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1 95899865 PGELVIHZHMTWGS-LHWDRQQYSA-N 455.511 2.478 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cc(F)ccc3F)O[C@H](CO)[C@H]1O2 95901583 PTZKUMYBXIPSAJ-NUEVYEGOSA-N 489.519 2.166 0 1 JEAF O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO 95907622 PTNKSDJDRYJGRM-QZNHQXDQSA-N 459.566 2.375 0 1 JEAF Cc1nn(C)cc1-c1nc2c(N3CCC[C@H](CN(C)S(C)(=O)=O)C3)c(Cl)cnc2[nH]1 103273767 BKIGTXQKUBIVPY-CYBMUJFWSA-N 451.984 2.428 0 1 JEAF COCc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1 112941942 YCDRKRFDMPJHDQ-UHFFFAOYSA-N 453.520 2.445 0 1 JEAF CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O 169339780 RYALUUUTOTWBTP-XNVYZUBJSA-N 488.581 2.200 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1F 473171511 ZLXWSLPWPAEXHV-GQIGUUNPSA-N 492.490 2.200 0 1 JEAF Cc1ccc(S(=O)(=O)c2cc3cnc(Nc4cnc5c(c4)CC(=O)N5)nc3n(C)c2=O)cc1 653793632 GABBCRWHAZKDRC-UHFFFAOYSA-N 462.491 2.103 0 1 JEAF CCOc1cccc(N2CCCCC2)c1CNC(=N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653848339 YMCLQTHAIQGZQS-FQEVSTJZSA-N 467.570 2.484 0 1 JEAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCOCC4)C3)cc2c1 1857535299 LFOYJMPKFFHXJW-NRFANRHFSA-N 462.550 2.362 0 1 JEAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1C1CCCC1 1857632088 GSXMJWLLQORXFR-LJQANCHMSA-N 488.614 2.385 0 1 JEAF CC(C)(C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1 1857757075 ZDRPKDILZLOHNG-AWEZNQCLSA-N 490.450 2.435 0 1 JEAF CN1[C@H]2CCN(Cc3cccs3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(c2ccccc2)CC1 2356817791 DNJQLCUWUHRJLC-NMVJMZGASA-N 481.666 2.250 0 1 JEAF COc1ccc(CNC(=O)C2=Cc3c(nc4ccccn4c3=O)N(CCCOC(C)C)[C]2N)cc1 2356852354 UVRZIMZZJNUWQI-UHFFFAOYSA-N 476.557 2.486 0 1 JEAF O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1cccnc1 8662305 OJPBOXFXNKUNDS-UHFFFAOYSA-N 460.581 2.011 0 3 JEAF O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c(N2C=CS(=O)(=O)CC2)c(F)c1 3986749 XWRYATIDECDFNQ-JTQLQIEISA-N 453.439 2.178 0 1 JEAF COc1cccc(NC(=O)N2CCN3C(=O)[C@@H]4C[C@@H](OCc5ccc(F)cc5)CN4C(=O)[C@@H]3C2)c1 4277723 LYXYVPNWBWFBKR-FSSWDIPSSA-N 482.512 2.079 0 1 JEAF biogenic O=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1 20463563 RSUXFSCXLODOEI-GOTSBHOMSA-N 488.629 2.080 0 1 JEAF biogenic COc1ccc(NS(C)(=O)=O)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 28526128 QUZHAJBQEBLXAB-UHFFFAOYSA-N 461.540 2.190 0 1 JEAF NCCCC[C@H](N)C(=O)NCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)O 29124146 IOFMTYKCDCTKID-LEWJYISDSA-N 471.687 2.158 0 1 JEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CC[C@H](O)c3ccccc32)cc1 73166222 AQQBPLGXTZEGKW-NJYVYQBISA-N 455.536 2.030 0 1 JEAF CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cnccn2)C1 82198901 ZSMOLEUFEZXLFM-PKOBYXMFSA-N 472.542 2.219 0 1 JEAF O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO)c1ccccc1F 95678313 INJNPRWYOQJIJD-ILWGZMRPSA-N 474.558 2.285 0 1 JEAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95823855 GWFBEMQSOCTAIO-IEGUWTFLSA-N 475.611 2.164 0 1 JEAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCN3CCCC3)CC[C@H]21 95892139 DJWUINUNXYVHRW-LSWJPFSZSA-N 484.597 2.018 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1 95899305 NXBFLPXEGKJXRA-YCYVKTGYSA-N 458.555 2.495 0 1 JEAF CCNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1 102381003 FFDMNTLQMGJREG-KSFYIVLOSA-N 465.572 2.278 0 1 JEAF CN(C)c1nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)cc(C(F)(F)F)n1 116821789 FPMDWBHCXUNHTL-OKILXGFUSA-N 490.465 2.490 0 1 JEAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1F 169314124 VWTWXGSICXGNPH-XSYQIDFDSA-N 469.554 2.208 0 1 JEAF 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O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccnnc3)CC2)C1 101469135 HBTZTMSFUWNTTQ-VIZSFHNOSA-N 491.514 2.246 0 1 JEAF COc1cc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n(N)c(=O)c2cc1OC 101510903 GREHNMOZAQQSPA-UHFFFAOYSA-N 456.933 2.179 0 1 JEAF CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl 215324606 FMYUSYPZSFXDSC-WMZOPIPTSA-N 490.969 2.490 0 1 JEAF OC[C@H]1O[C@H](O[C@@H]2CCCCc3ccc(cc3)Oc3cc(ccc3O)CC2)[C@H](O)[C@@H](O)[C@@H]1O 238782849 PKSQEEVWJOYKFZ-WLCVEHSRSA-N 460.523 2.029 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 299877052 GQXUTICLVZWWBZ-KIFXHHALSA-N 495.576 2.241 0 1 JEAF CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@H](C)[C@@]24[C@@H]1CC[C@]1(CNC)C=CN(C(=N)NC)C[C@]314 2356357941 VWLIPPZBYBXOQY-PMVNGIJVSA-N 472.630 2.171 0 1 JEAF COc1ccc(OC)c(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)Nc2c(C)cccc2C)c1 199233851 HCFUEBIGMYTBNI-DEOSSOPVSA-N 489.594 2.322 0 3 JEAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC(C)(C)O2 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456.509 2.127 0 1 JEAF O=C1N=c2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2=C1NNc1ccccc1Cl 200775084 BKOZZNGUERNIGS-UHFFFAOYSA-N 475.357 2.357 0 1 JEAF COC(=O)c1cc2c(nc1O)C[C@]13CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc41)[C@]3(O)C2 473182570 WFTLXDMKPSQGLK-HDYLNDSGSA-N 450.535 2.391 0 1 JEAF COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(NC(C)=O)c2cc1OC 1857745967 ARWMNGCZQZQGLC-JOCHJYFZSA-N 493.520 2.094 0 1 JEAF CC1(C)CC(=O)C(/C=N\CCN2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)=C(O)C1 22808471 VESSFWXVBPVOEG-IHTUBPMPSA-N 470.545 2.347 0 1 JEAF COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28524193 UCEVLQJFQXOAPM-BAHRQEGZSA-N 461.511 2.327 0 1 JEAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C 38660999 GQDQWQRPCUUAFD-LLFZLOFHSA-N 485.577 2.091 0 1 JEAF biogenic CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 82182339 QPXNTDVRFLEGBV-MDNUFGMLSA-N 498.624 2.058 0 1 JEAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)C[C@H](Cc1ccccc1)N2 82205413 JOELTKVGISKPQT-QFIPXVFZSA-N 495.624 2.288 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O 95717231 VVDSKTGRNCTLJL-IMWIBFENSA-N 497.621 2.439 0 1 JEAF O=S(=O)(N[C@H]1CC[C@@H](NS(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2 102019466 STNNXSAIRWJEPA-HDJSIYSDSA-N 488.534 2.304 0 1 JEAF COCN1c2c(C(=O)N3CCOCC3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O 112931707 ZTXNRTOMMWDGJY-UHFFFAOYSA-N 454.508 2.124 0 1 JEAF O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cnc2ccccn12 114599692 YXPPQEAUYCKYSO-UHFFFAOYSA-N 456.597 2.435 0 1 JEAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](CCO)c2cccc(Cl)c2)c2ccccc21 143944866 IUVVLNIRYHDZKF-CDXJDZJCSA-N 498.971 2.395 0 1 JEAF CCOC(=O)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O 148925188 LWWYWWZUCOEFIB-RXFVIIJJSA-N 488.533 2.307 0 1 JEAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(Cl)c1 169320527 KGHLLVUWZFSJMY-VNZZZVRISA-N 499.844 2.307 0 1 JEAF CCCCNS(=O)(=O)c1ccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2c1 586930100 LQHZECWQTSXNHI-UHFFFAOYSA-N 452.558 2.176 0 1 JEAF CCN(CC)c1ccc(-c2nn(C(=O)CN(C)S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587667453 JMTAUECUVQLQSV-UHFFFAOYSA-N 458.540 2.147 0 1 JEAF O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1CC1CCN(Cc2ccc(F)cc2)CC1 587945955 HPVGTFUMJUWTAV-UHFFFAOYSA-N 498.511 2.425 0 1 JEAF COc1c(Cc2ccc3c(c2)SCCO3)cc([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)c2c1CCO2 1857649172 ADOHIJAAUMSPIL-MJALHYBGSA-N 478.538 2.198 0 1 JEAF CN1[C@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCCC1 2356300184 AXNPSQDMIOEFNK-SLYNCCJLSA-N 468.520 2.361 0 1 JEAF COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 61948276 TWZPICGCVYIJBM-GSHUGGBRSA-N 491.610 2.278 0 3 JEAF N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13650519 CDERNOZMHFQZMP-KKSFZXQISA-N 478.524 2.439 0 1 JEAF CC(C)[C@H](C(=O)Nc1ccccc1C(=O)O)N(C)C(=O)CNC(=O)c1ccccc1N(C)C 14829741 DGRWNZJELMBHCI-OAQYLSRUSA-N 454.527 2.302 0 1 JEAF biogenic COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc3sc(S(N)(=O)=O)nn23)cc1 28975684 PEKDVBCRYQOVTK-UHFFFAOYSA-N 464.550 2.184 0 1 JEAF COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 36066435 AQDAEISMOBCBMF-HKJCIFCPSA-N 497.592 2.126 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)CC1CC1 95701742 VGJOAKUVYNGMAN-GSHUGGBRSA-N 460.600 2.254 0 1 JEAF Cn1c(=O)c(C(=O)NCCCN2CCCC2=O)c(O)c2ncc(Cc3ccc(F)cc3)cc21 103099991 NLISQTHJICPFKQ-UHFFFAOYSA-N 452.486 2.111 0 1 JEAF CC(C)Nc1nc(-c2ccc(N3CC[C@@H](CO)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115625402 NBJAILNNZOAXSD-OAHLLOKOSA-N 471.583 2.038 0 1 JEAF C[C@H](CO)C/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136459052 WXIRNLZYFSCREU-QDWDJMIPSA-N 466.659 2.244 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1c1ccc(O)cc1)[C@H]1[C@H]2C(=O)N(c4ccc(O)cc4)C(=O)[C@@H]2[C@H]31 195397907 OBHDAQCTNRIIMV-IIPSAPQISA-N 456.454 2.071 0 1 JEAF COC(=O)c1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1 253683325 BGCBNMVZAIPJRP-VQIMIIECSA-N 466.469 2.286 0 1 JEAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587040684 QYTKRYPEDLBZIQ-SFHVURJKSA-N 461.588 2.296 0 1 JEAF COCCNc1nc2ccccn2c(=O)c1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962649597 XXBAVELVFBVUKM-LVXARBLLSA-N 473.533 2.489 0 1 JEAF CCC(=O)O[C@H]1[C@](O)(C(=O)OC)[C@@H]2N(C)c3cc(OC)ccc3[C@@]23CCN2CCC[C@]1(CC)[C@H]23 1772606641 WKFWBHUZBYPPCZ-IRDNYISJSA-N 472.582 2.255 0 1 JEAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NC(=O)Nc4cccc(F)c4)[C@@H]3O)c2cc1OC 2356296262 KUQLSUGRBZLZLD-MJCUULBUSA-N 458.446 2.040 0 1 JEAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCC(C)C)CCC[C@@H]3[C@H]2[C@H]1CO 2356423516 CAFFAZCXKUEDQZ-OLWFFGNSSA-N 463.571 2.210 0 1 JEAF 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488.588 2.279 0 1 JEAF O=C(NCc1ccc(F)cc1)c1nc2c(Br)cc(N3CCOCC3)cn2c(=O)c1O 64548553 HOODXRHLGKXOKI-UHFFFAOYSA-N 477.290 2.068 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC 82209538 ZBVWIGCJJJADOO-YTQUADARSA-N 462.524 2.316 0 1 JEAF CC(C)c1ccc(OCC(=O)N2CCN(c3ncccc3C(=O)N3CCC[C@@H]3C(N)=O)C[C@@H]2C)cc1 96910719 AHFPWQMSSZRPQT-WMZHIEFXSA-N 493.608 2.411 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@@H](C)O3)cc1 142222578 FIJDNKWHFGZHMV-NOUNCIRDSA-N 464.942 2.168 0 1 JEAF CN(Cc1cn(Cc2cccc(F)c2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169322765 KSHQONGJXHXZGP-QFIPXVFZSA-N 457.460 2.355 0 1 JEAF CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](S(=O)(=O)N(C)C)C5)c34)cnn2C)cc1 169706079 VZBNLRIJKKIZTN-SFHVURJKSA-N 494.625 2.463 0 1 JEAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)[C@@]2(CCOC2)C(N)=N1 207737856 RLICXMNKTDOVDH-VQTJNVASSA-N 466.922 2.286 0 1 JEAF CN(C)C(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586935792 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CN(CCCNCCc1ccc(O)c2[nH]c(=O)sc12)S(=O)(=O)CCOCCc1ccccc1 26968465 WYPGAKBMAABSDE-UHFFFAOYSA-N 493.651 2.338 0 1 JEAF COc1cc(Nc2nn3c(N4CCC[C@H]4CO)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1 29123277 SPKVOXGQOYXCDA-HNNXBMFYSA-N 452.515 2.428 0 1 JEAF CC(C)(O)[C@@H]1Cc2c(ccc(-c3coc4cc(O)c(C[C@@H](O)C(C)(C)O)c(O)c4c3=O)c2O)O1 59728888 VWJDUNSQXRTRSD-MOPGFXCFSA-N 472.490 2.326 0 1 JEAF biogenic CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C 64446670 QQRDIWZKGLBLEK-YWQGAKJTSA-N 485.489 2.310 0 1 JEAF CC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 72109749 QCJFOJNQERIZTK-QHCPKHFHSA-N 474.487 2.364 0 1 JEAF CC[C@@H](COC)Nc1nc(N2CCC(CNC(=O)COC)CC2)nc2cc(OC)c(OC)cc12 82119381 OFMZOOVWPUCIML-KRWDZBQOSA-N 475.590 2.463 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2CO)cc1 95677276 YSHLOQAWMNLOEI-MDNUFGMLSA-N 458.580 2.157 0 1 JEAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CC(=O)OCCCCCCO)CN1C 98084267 YINVAKUQXPXGTE-UHFFFAOYSA-N 469.970 2.304 0 1 JEAF CN[C@@H]1Cc2cc(F)c(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1 114195869 WIFIMYGFHQXXKW-PZJWPPBQSA-N 458.559 2.387 0 1 JEAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCC(F)CC2)C(=O)[C@@H](O)CO)c1 117289835 OLFRIWINDPAAOM-TVXVLGLQSA-N 475.605 2.206 0 1 JEAF O=C1[C@H](Cc2cccnc2)N(Cc2ccc(F)cc2)C(=O)[C@@H]1C1=Nc2ccccc2S(=O)(=O)N1 169719345 UKNDTAKUDKGLKP-FPOVZHCZSA-N 478.505 2.382 0 1 JEAF O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1cc(F)c(Br)cc1F 587943515 GLNRRJBZNFZLSE-UHFFFAOYSA-N 484.209 2.404 0 1 JEAF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](OS(=O)(=O)O)CC[C@]34CO)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356669772 MGPQGNBMLAFGGK-JWXBYOLMSA-N 498.594 2.156 0 1 JEAF COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2491706 BTDTXLVYRAWLBN-PGRDOPGGSA-N 460.619 2.197 0 1 JEAF O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)NCCc1ccccc1 9616162 JJAXRHZATSPGND-UHFFFAOYSA-N 457.486 2.299 0 1 JEAF CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)NCc1ccccc1 27426884 ARACCHZGYNRRSQ-DKLXNKCPSA-N 477.609 2.390 0 1 JEAF Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O 29059606 OXMNYRSFVFPRSG-UHFFFAOYSA-N 491.523 2.099 0 1 JEAF NCCCC[C@H](N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O 29124142 IOFMTYKCDCTKID-SFTDATJTSA-N 471.687 2.158 0 1 JEAF C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CN3CCOCC3)CC2)cc1 40950615 ZCTFCIROSWFYBV-JOCHJYFZSA-N 484.666 2.383 0 1 JEAF N#Cc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)c1 43527494 FEWQYKVMTUALGP-FUPPJEDESA-N 460.586 2.002 0 1 JEAF biogenic COc1ccc(CCNc2nc(NC[C@H](O)CO)nc3cc(OC)c(OC)cc23)cc1OC 82128381 WLNMIUWNVNFZIP-HNNXBMFYSA-N 458.515 2.084 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O)OCC 82219053 OWWQSOKJUGGCHG-NRSPTQNISA-N 484.530 2.368 0 1 JEAF CC(=O)N1[C@H](C(=O)NCc2ccccc2Cl)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21 95879691 BQTASLHKJPGCBM-JVODISISSA-N 492.963 2.390 0 1 JEAF CCN(CC)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 147635251 UKEIXDVBGNHROQ-UHFFFAOYSA-N 470.549 2.078 0 1 JEAF CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1 169295479 JITJXNRZRRHLIV-OFTBJLJNSA-N 495.576 2.102 0 1 JEAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3nc(N4CCOCC4)ncc3F)C2)cc1 261132826 LNXHCPKRWJIMNP-LPHOPBHVSA-N 458.538 2.442 0 1 JEAF COC(=O)c1cc2[nH]c([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)nc2cc1OC 586940339 MXUHFKOYWWEWBU-IBGZPJMESA-N 486.550 2.309 0 1 JEAF C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3ccc(F)cc3F)CC2)C1=O 653716342 MNHDFUXFTNHWBU-WZONZLPQSA-N 462.472 2.054 0 1 JEAF CC1=C(C(=O)NS(=O)(=O)N(C)C)[C@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1 1772617846 NWLBEIMMGBZVBF-KRWDZBQOSA-N 451.911 2.162 0 1 JEAF Cc1c(C(=O)N2CCC(n3ccnc3C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857602981 LLZYDSHXHCWUQQ-UHFFFAOYSA-N 460.420 2.209 0 1 JEAF COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCN(c4ccccc4OC)CC3)CC[C@H]2O)cc1 2356488472 NWHNPXSUBFLEHD-GGBSJPMNSA-N 483.609 2.441 0 1 JEAF 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CC[C@H](C)CCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N1 2356700549 SNLYHWICDZADPX-BLRYILKCSA-N 495.709 2.132 0 1 JEAF CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(N(C)C)cc3)S[C@H]12 2356824207 GTNRMQZRVWIMRL-LLVBAIKDSA-N 454.596 2.405 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 756007 GWISSHQZMFFLLB-HSZRJFAPSA-N 478.593 2.148 0 1 JEAF COc1ccc(OC)c(Cn2cc(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1 84619097 BKDNTFTVUZYAFM-JOCHJYFZSA-N 456.453 2.344 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1cncnc1 95714590 WNERPPYZZDYLOU-YZVOILCLSA-N 499.431 2.140 0 1 JEAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2Cc1cncnc1 95879644 CDPCGSCOLSGWHX-GATIMQMVSA-N 489.551 2.134 0 1 JEAF COC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1 95900146 WYEDUFWRPDFXLO-DKWQAAHISA-N 463.508 2.054 0 1 JEAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4cccc(OC)c4)ccc3O[C@H]2[C@H](CO)O1 95900244 YUJPPMQDMPRDFH-HLPIXKIESA-N 490.578 2.407 0 1 JEAF CCC[C@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1 116100795 PMCOQUFGLFFLOJ-DLBZAZTESA-N 453.561 2.149 0 1 JEAF O=C(NOCCO)c1ccn2cncc2c1Nc1ccc(I)cc1F 117674075 GERXWWPNRKXYSR-UHFFFAOYSA-N 456.215 2.475 0 1 JEAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2CN2CCCC2=O)n1 143070679 UVSZVCBDDAXJGW-UHFFFAOYSA-N 457.542 2.287 0 1 JEAF O=C(c1ccccn1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 146682370 AFTMAIDZGPVQNH-UHFFFAOYSA-N 475.524 2.372 0 1 JEAF CC(C)[C@H]1C[C@H](C)CC[C@@H]1OCC(=O)N1CCN(c2ncccc2C(=O)N2CCC[C@@H]2C(N)=O)CC1 169301425 KZFOHXNNVXAILR-ADHNFCLRSA-N 499.656 2.298 0 1 JEAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1 195152041 ZBSURXIIEJERBJ-NVFQLONLSA-N 474.414 2.217 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(C)n4)C[C@@H]3CO2)c1C 1772611881 ZXOIWMOTJGPNGM-GCJKJVERSA-N 476.516 2.191 0 1 JEAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(CC(N)=O)C3)[nH]c3ccc(Cl)cc23)c1 1857545224 UPCIPTLUZHGPCD-UHFFFAOYSA-N 474.970 2.170 0 1 JEAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc2c(c1)OCO2 2356286076 PCXGNRIYDZZRDK-XDOCFNAUSA-N 490.604 2.137 0 1 JEAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21 8599079 UZKLKJRFAPIXEG-UHFFFAOYSA-N 479.942 2.322 0 1 JEAF C=C1C=C[C@H](OC(C)=O)[C@]2(C)C=CC(=O)[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@H](C)C(=O)O[C@@H]2[C@@H]1Cl 13386535 GXHNACXSPULBSI-HKSPANESSA-N 480.941 2.273 0 1 JEAF biogenic COc1ccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCOCC4)cc3)C2)cc1 15671979 LDHYFCWPCYKMRF-CLJLJLNGSA-N 483.609 2.162 0 1 JEAF biogenic Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1 38383498 FIDWUJWRKJJJLL-UHFFFAOYSA-N 493.651 2.305 0 1 JEAF O[C@@H]1[C@@H](CSc2nc3ccccc3s2)O[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 49015033 JUORZCHUIVNQPV-MKBOFKDISA-N 486.579 2.048 0 1 JEAF CC(=O)Nc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1 64539823 QDVBJEKZZIAJJO-HXUWFJFHSA-N 452.946 2.460 0 1 JEAF CNc1c(Br)cnc2[nH]c(-c3ccc(C(=O)NCCN4CCN(C)CC4)cc3)nc12 84602252 FUIFXIHDSHGQPX-UHFFFAOYSA-N 472.391 2.406 0 1 JEAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)cc1 95677148 YPLZJHKSEUDEKT-CBQOVEMMSA-N 452.515 2.469 0 1 JEAF CN(C(=O)OC(C)(C)C)[C@H]1C(=O)O[C@@](CCc2ccccc2)(C(=O)NC[C@@H]2CCCO2)C1=O 169718163 UOHWZASCBQLCOJ-HOOSLVGPSA-N 460.527 2.015 0 1 JEAF NS(=O)(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586950528 YLFHHOGEYPIHLC-UHFFFAOYSA-N 486.531 2.449 0 1 JEAF CCOC(=O)CC[C@@]1(c2cccc(F)c2F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963223110 PLMLOONVABYXKA-HKARXFIJSA-N 458.465 2.033 0 1 JEAF COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1 1857563959 LUQBZEDMKFKMGI-WBVHZDCISA-N 453.314 2.364 0 1 JEAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC)cc3OCCO)nc2N1C1CCCC1 1857582301 PGHXJQMSVOKZRE-GOSISDBHSA-N 468.558 2.455 0 1 JEAF NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCN3CCOCC3)cc2-c2ccc(Cl)cc2)cc1 1857586012 BRPQEBINRWIUOF-UHFFFAOYSA-N 490.969 2.329 0 1 JEAF C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCCN(C)C)cc2=O)CC1)c1ccccc1 1857774638 TUBXUYRVYKPGPU-HXUWFJFHSA-N 455.603 2.154 0 1 JEAF O[C@]1(c2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](c3cc4c(cc3Br)OCO4)OC[C@]21O 2356682034 DKLMKYXMXBXNQQ-FBFWQHAYSA-N 465.252 2.201 0 1 JEAF O=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1 1346101 FHNYKTXNRALZEC-UHFFFAOYSA-N 453.478 2.375 0 3 JEAF CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCCCN1CCCC1 82071072 NKTICYXMSVUUNM-LJQANCHMSA-N 489.667 2.337 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NC1CCCC1 95885896 QTPOMCMGMRIXQO-JYRKZWEQSA-N 487.018 2.087 0 1 JEAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)Nc5ccccc5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95900088 XHCVFSNWTHZPMF-FEGXGRLVSA-N 480.565 2.489 0 1 JEAF CCCSc1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103279215 XVFZRDPGOIGDAW-UHFFFAOYSA-N 452.518 2.154 0 1 JEAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ncco3)CC2)C1 118803723 PXSWCPXQUZLXKG-UHFFFAOYSA-N 457.498 2.039 0 1 JEAF OC[C@H]1C[C@@H](Nc2nc(N3CCC(F)(F)CC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 473112939 GREXFJQOBWZGSY-ZPUIDXCVSA-N 493.536 2.209 0 1 JEAF COC(=O)c1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586934529 GZUGEUKGYSDEKQ-IBGZPJMESA-N 495.561 2.464 0 1 JEAF OCC[C@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772575565 DVPDGNOOIPMANR-CABCVRRESA-N 456.572 2.210 0 1 JEAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](OCc1cc(F)cc3c1OCOC3)CC(=O)N2 1772602828 GGHNDEIHCIKSNC-AWEZNQCLSA-N 451.418 2.453 0 1 JEAF Cc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(C(F)(F)F)cc4)C3)C2=O)o1 2356318306 FBAJQWVZIPORJV-IEBWSBKVSA-N 463.456 2.165 0 1 JEAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](Cc4occc4[C@]3(C)O)[C@]12C 2356498727 GRIUEFBGHLVFNG-YXOQWGLHSA-N 450.528 2.071 0 1 JEAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@H]2C[C@@H](O)CN23)c2ccccc12 2356520877 BVVWVRYDWSTQOL-AUSIDOKSSA-N 475.545 2.308 0 1 JEAF CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@H](CCO)C[C@@H]1C 2356773133 RSPRZEXBOZVSMQ-DYHICZLJSA-N 493.645 2.421 0 1 JEAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C(F)(F)F)cc2)N1C 2356815648 CUAUWJNSGUNOTL-SRUXOGRHSA-N 496.574 2.496 0 1 JEAF CC(=O)N1CCCN(CC[C@@H]2CN(C(=O)c3ccc(N(C)C)cc3)CC[C@H]2CC(=O)O)CC1 2356821635 GDCMBACGSSWOLO-FCHUYYIVSA-N 458.603 2.250 0 1 JEAF O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ncccn2)CC1 20104073 ZGBDOUWUMKSJJF-UHFFFAOYSA-N 481.564 2.104 0 3 JEAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)c21 2457155 ZXFRIWIHBYBBHC-HNNXBMFYSA-N 467.341 2.476 0 1 JEAF C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](Cc4cn(C(=O)OCC)cn4)C(=O)N3[C@@H]1Nc1ccccc12 14687913 CDEWBDPZCPNMAV-WDMRDOPNSA-N 463.538 2.431 0 1 JEAF biogenic COc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)C(C)C)cc1 15958298 PBVWYDDSHIDNBJ-LOSJGSFVSA-N 494.636 2.261 0 1 JEAF biogenic CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 26576762 NOJHFIBABLMWLY-VJBWXMMDSA-N 483.565 2.036 0 1 JEAF NCc1cccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2CN)c1 27417044 SDKPZDPPXDREME-MAUKXSAKSA-N 451.502 2.206 0 1 JEAF O=C1NC(=O)[C@H](Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1 27863776 FTNVZLUVDQBQQM-UNMCSNQZSA-N 471.579 2.285 0 1 JEAF CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29551154 WKVVPOGWDPBMKS-ZACQAIPSSA-N 470.492 2.099 0 1 JEAF CO[C@@H]1C(CO)=C[C@@H](n2c(Cl)cc3c(=O)c4c(O)c(C)cc(Cl)c4oc32)[C@@H](O)[C@H]1O 34208741 MPBNDUAEVIPFQP-INXYXQHBSA-N 456.278 2.279 0 1 JEAF CCCCN1C(=O)[C@H]2CC=C(c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)CN2C1=O 40846874 YIBFMLDENXWSJF-OAQYLSRUSA-N 490.626 2.241 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 95680892 KYIUHHLDBYMVBC-DRSNIGMVSA-N 483.569 2.472 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1cncnc1 95700913 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Cn1c(=O)c2c(-c3cccc(C#N)c3)n3c(c2n(C)c1=O)[C@H](c1ccc(Cl)o1)O[C@@H](CO)C3 209537773 NRQUXFXWCYHFAG-SZNDQCEHSA-N 466.881 2.304 0 1 JEAF C[C@@H]1[C@H]2CN(C(=O)CF)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnc(N)c(F)c3)cc12 261187610 XZHLEPHOLMHVEM-USJGZYJXSA-N 469.496 2.081 0 1 JEAF O=C(O)CNS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605609 DEHXJSAUMDYMEG-DENIHFKCSA-N 455.444 2.458 0 1 JEAF Cc1nn([C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962934115 URGDAJUTDDGBSK-REWPJTCUSA-N 485.654 2.478 0 1 JEAF Cc1c(C(=O)N2[C@H]3CC[C@H]2CC(N(C)C(=O)c2ccccc2)C3)cnn1-c1nc(=O)c2cccn2[nH]1 1857606403 GIRYJMHDTLZSGL-OALUTQOASA-N 485.548 2.425 0 1 JEAF CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H]3[C@H](C)CN4C[C@@H]1CCC1=C5[C@H](CC1)[C@H](C(=O)O)C[C@]52[C@@]34O 2356710537 HIVDSVFWFXLVRP-PXXUJUEESA-N 473.566 2.349 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1cccnc1 61922066 FHZSMPCPGRLCGK-DEYYWGMASA-N 477.359 2.231 0 3 JEAF 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465.462 2.231 0 1 JEAF Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)[C@@H](N)CCCNC(=N)N)c(F)c3)oc2c1F 102935363 CGMJYLLITCNBES-LBPRGKRZSA-N 476.459 2.297 0 1 JEAF COc1ccc(N2N=C(C(N)=O)[C@H]3CCN(c4ccc(N5CCCCC5=O)cc4)C(=O)[C@@H]32)cc1 114367800 HPROUOWNFHBVDH-NFBKMPQASA-N 461.522 2.295 0 1 JEAF CC(=O)N[C@H](CC(C)C)C(=O)N1CCC=C1[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)O 169685931 JNRYHIIHOXLMCO-RTBURBONSA-N 452.488 2.119 0 1 JEAF Nc1nc(O)c2nc(-c3ccc(I)c(I)c3)[nH]c2n1 587179478 WIRACQLFIYLTFC-UHFFFAOYSA-N 479.019 2.517 0 1 JEAF Cc1cn2c3c(=O)n([C@H](C)c4nc[nH]n4)c(=O)n(C)c3nc2n1-c1ccccc1OC(F)(F)F 621431787 LXMLJLDOUZQESH-LLVKDONJSA-N 474.403 2.073 0 1 JEAF CC(C)C(=O)c1c(C(F)(F)F)[n+](=O)c2cc(N3CCOCC3)c(N3CCOCC3)cc2n1O 653700729 QNCUXSAYBUPFED-UHFFFAOYSA-N 471.456 2.324 0 1 JEAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@H](O)C[C@@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1 1857570286 GBADVZQQQTVIQG-GPWDMKRESA-N 486.561 2.423 0 1 JEAF COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)NC3CCCCC3)nc2c1 20643680 WHDCAWQMDCZDDT-UHFFFAOYSA-N 488.610 2.056 0 3 JEAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NC[C@H](O)CO)cc1 774425 VUTQVDHXHAKEMJ-AWEZNQCLSA-N 458.467 2.126 0 1 JEAF CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)COC)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841101 CVKHCZRTWQQZHF-CUBWWMDSSA-N 467.632 2.402 0 1 JEAF biogenic O=C(O)c1cn(C2CC2)c2c(F)c(N3C[C@@H]4OCCN[C@@H]4C3)c(F)c(Br)c2c1=O 26945557 FGJGIYIDGSOFRI-MNOVXSKESA-N 470.270 2.252 0 1 JEAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)Oc1ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 72114360 LWXBMQMJRGQLNS-MRXNPFEDSA-N 494.365 2.270 0 1 JEAF CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82165492 NSIDQBUIBWOVMZ-IRLDBZIGSA-N 490.670 2.292 0 1 JEAF CCS(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H](CO)O1 95676942 SSRDXPKUDSQVJV-BZUAXINKSA-N 454.376 2.353 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C 95679998 YSXWQTGGMWHGPX-SAHWJRBASA-N 475.586 2.404 0 1 JEAF 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206316791 ZTENIXPKPIBSFX-JOCHJYFZSA-N 479.553 2.263 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4nc(Cl)c[nH]c-4n3)cccc12 586936185 ODFIPIDTQTUDGE-CYBMUJFWSA-N 473.946 2.072 0 1 JEAF O=C(O)c1ccc(CNS(=O)(=O)c2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)cc1 587562978 NWHAXCVZOSWZAC-UHFFFAOYSA-N 452.448 2.280 0 1 JEAF Cc1ccc(N2CCN(C[C@H](O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)CC2)cc1C 653716326 GHTVGKYMFLKBOX-WIOPSUGQSA-N 454.546 2.393 0 1 JEAF CN(C)S(=O)(=O)n1nc(C(F)(F)F)cc1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962702505 AHPYCRQRNVAFCC-SMDDNHRTSA-N 470.395 2.292 0 1 JEAF COC1(OC)[C@@]2(Cl)[C@@H]3[C@H]4C(=O)[C@@H]5[C@H]([C@]36c3nn(C)cc3CCN6C)[C@@]2(Cl)[C@]5(Cl)[C@]41Cl 963956307 VZDNZDXXYUIJIS-UPYWOPCGSA-N 493.218 2.105 0 1 JEAF CCN(C)c1nc(N(C)[C@@H]2CCN(C)C2)nc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc12 1911584176 YCUVXTMATYQVFD-QGZVFWFLSA-N 486.646 2.377 0 1 JEAF CCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC)NC1=O 2356562701 AMUAGNPIOKLCDR-NEWJYFPISA-N 492.620 2.025 0 1 JEAF COc1ccc(CC(=O)N2CC[C@@H]3CC(=O)N([C@@H](Cc4ccccc4)C(N)=O)CC[C@@H]3C2)cc1 2356865247 WKEKPQSHOURBAU-AKFKNWHVSA-N 463.578 2.421 0 1 JEAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Cl)c2)[C@H]1C(=O)c1ccc2c(c1)OCO2 2846476 SUBKVTVZAAKWCQ-SFTDATJTSA-N 470.909 2.352 0 1 JEAF O=C(NCC1CCN(CCCS(=O)(=O)N2CCCCC2)CC1)c1cccc2c1OCCO2 28330637 SXRARDLPHIFAOO-UHFFFAOYSA-N 465.616 2.105 0 1 JEAF CCNC1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCCC1 45390259 PBYQOFSQYLTOIJ-UHFFFAOYSA-N 483.588 2.323 0 1 JEAF Cc1c(Cl)cc(F)cc1S(=O)(=O)NCCCn1nc(Cl)c(N2CCCNCC2)cc1=O 84688275 OBJZMTMEVSZJNX-UHFFFAOYSA-N 492.404 2.166 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95716001 FLKVFXYODWJTGZ-XFQAVAEZSA-N 459.518 2.213 0 1 JEAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95888099 FVIUGJIVDURANE-DWLFOUALSA-N 473.570 2.349 0 1 JEAF CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)NC5CCCCC5)ccc4O[C@@H]3[C@H](CO)O2)CC1 95899544 JMRSKUQVUGPWLD-ASASOQJESA-N 486.613 2.299 0 1 JEAF O=C(N[C@@H](Cc1ccccc1)C(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccccc1 195098342 NJYPRSFKCDEKCF-NQNIXMJNSA-N 455.514 2.112 0 1 JEAF O=C(Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C(=O)NC2)Nc1ccc(-c2nn[nH]n2)cc1 221110069 BUVUMAPNDQFBAF-UHFFFAOYSA-N 461.869 2.231 0 1 JEAF CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C 1772583429 MOCWCLJANFOWAX-UHFFFAOYSA-N 490.973 2.009 0 1 JEAF CC1=C(CO)[C@H](O)[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=C[C@H](O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]13 2356542451 RCKPMDAOJSMYQM-YPGOYEISSA-N 467.606 2.284 0 1 JEAF CC(=O)O[C@H]1CCC(C)=C[C@@H]2OC(=O)[C@@H](C)[C@]2(O)[C@@H](O)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356726924 AZSZOYDZIJLBMC-DWOSZQOLSA-N 450.528 2.216 0 1 JEAF CC(C)OCCCN1[C](N)C(C(=O)NCc2ccc3c(c2)OCO3)=Cc2c1nc1ccccn1c2=O 2356843179 RCVQDMTYJMDKNP-UHFFFAOYSA-N 490.540 2.206 0 1 JEAF CC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12 2356851956 QLMUATZHXYBJMO-MOADCYBESA-N 474.473 2.139 0 1 JEAF CN(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1cc(Br)cnc1N 20484316 FXKCMWDEFZKLKK-OAHLLOKOSA-N 453.362 2.241 0 1 JEAF C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3cc[nH]n3)nccc12 28827039 BGBYYLQBZCCHMG-HNNXBMFYSA-N 450.524 2.488 0 1 JEAF CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C 36413333 GUNSRWNFFGPCSU-IBGZPJMESA-N 473.581 2.387 0 1 JEAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3c(c2)OCO3)n1 82075233 ULMSEFZAPPNCRQ-RTBURBONSA-N 490.516 2.196 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCCCN(C)C 82084393 SLIQEVIHQDZSFK-INIZCTEOSA-N 468.601 2.213 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C 95688048 BPPTWRCUANEQBI-HMFYCAOWSA-N 491.633 2.111 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95693346 PQYPJTAQDSWLTB-DMPWYTOCSA-N 469.542 2.081 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@@H]1C 95693348 PQYPJTAQDSWLTB-WCJKSRRJSA-N 469.542 2.081 0 1 JEAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95708610 CRVXPUSNHZIWJK-CBGDNZLLSA-N 461.584 2.386 0 1 JEAF COc1cc([C@H]2[C@@H]3C[C@@H]([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)[C@@H]4[C@H]2CO[C@]4(O)C3=O)ccc1O 100773815 PGVCJDNRHYVFET-QNAJLRSUSA-N 468.458 2.100 0 1 JEAF endogenous,in-man CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)Nc3nccs3)c(F)c2)C(=O)O1 101019311 RZKUBZQPNAUKQX-SZOQZIPDSA-N 477.493 2.204 0 1 JEAF COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 211057486 QJLRUAVQNXTCMO-DOTOQJQBSA-N 494.932 2.239 0 1 JEAF CCCCCCN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 253636852 CCBIZGJNKWBWPM-KEKNZVBKSA-N 490.597 2.220 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1C 473171496 YSLZIEURPNRRMB-SFGWALBWSA-N 488.527 2.370 0 1 JEAF O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC[C@@H](CNCc2cc3c(nn2)OCCO3)C1 653709165 UOONHWZFIJMGSN-FUHWJXTLSA-N 465.529 2.301 0 1 JEAF CC(=O)O[C@@H]1[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCC[C@](C)(OC(C)=O)[C@H]3C2)O[C@H](CO)[C@H](O)[C@H]1O 2356680478 KDZAMRTUONYXMU-CSWUOVMLSA-N 486.602 2.081 0 1 JEAF COc1ccc(C[C@H](NC(=O)C=CC[C@H](O)[C@H](C)[C@@H](O)[C@H](O)c2ccccc2)C(=O)O)cc1Cl 2356770825 JCCRURJDQIVIFI-MMMKZMAHSA-N 491.968 2.498 0 1 JEAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1 61922821 JJSXTJUGWADPGK-ZUAOHOGDSA-N 490.578 2.407 0 3 JEAF OC[C@@H]1O[C@@H](n2cnc3c(NCCC4c5ccccc5-c5ccccc54)ncnc32)[C@@H](O)[C@@H]1O 26647337 KPHZIZQRBICTDT-XIXAVDCQSA-N 459.506 2.052 0 1 JEAF CCCC(=O)Nc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 72175938 LKJBQTPCWANPPY-HSZRJFAPSA-N 483.479 2.230 0 1 JEAF CCCCOc1ccc(S(=O)(=O)NCCCn2nc(Cl)c(N3CCCNCC3)cc2=O)cc1 84688939 GAPULXRLFMZHHV-UHFFFAOYSA-N 498.049 2.244 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)C1CCC1 95701468 IRAGYFZHYSRSKH-AHIWAGSCSA-N 454.365 2.323 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc2cc(Br)ccc2S1(=O)=O 95727038 XWQQSFZJIADICS-QWQRMKEZSA-N 489.432 2.476 0 1 JEAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)nn1 95907451 ZVLPCJONXMQSNV-JXHRLWIKSA-N 451.527 2.006 0 1 JEAF C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc1c(C=O)cc2ccccn12)C(=O)O)[S@@](=O)O 95920553 WQTYZCOJEVFYJF-UGKGYDQZSA-N 458.492 2.383 0 1 JEAF in-vitro C[C@H]1COCCN1c1nc(N2CCC[C@@H](CO)C2)nc2nc(-c3cccc(C(N)=O)c3)ccc12 139754775 WXMPWFHLFPZCNL-DLBZAZTESA-N 462.554 2.225 0 1 JEAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(NCCO)c4)c3)ncnc12 166994864 QXTIKAMWRHHMBU-UHFFFAOYSA-N 457.494 2.392 0 1 JEAF CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3c(C(F)(F)F)ccnc3OC[C@@H]1O2 169305354 BCFPWJKABACWFL-VRKREXBASA-N 459.465 2.364 0 1 JEAF CCO[C@@]12CC[C@@H](C(=O)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@@H]12 169370821 LXYMAMBIGFXLBY-UAUZMGQXSA-N 483.609 2.357 0 1 JEAF CN(Cc1cccc(Br)c1)c1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205039589 BOGOYDLLCRNXBF-NVNXTCNLSA-N 483.330 2.278 0 1 JEAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1ccc(NC2CC2)nc1 210864852 JCLAUQZLKAKGKA-BQFCYCMXSA-N 490.486 2.214 0 1 JEAF COC(=O)C1=C(CN2CCO[C@H](C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 211068414 INFRXZHVTNHELZ-RDJZCZTQSA-N 494.932 2.239 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1OC[C@H](CN)CO1 1772626733 VYXVYIUSSNJTHQ-BXJJVUAOSA-N 450.471 2.277 0 1 JEAF C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCCN(C)C)cc1 1857579365 GRDINZKXYXOJQX-GOSISDBHSA-N 498.605 2.457 0 1 JEAF CCC[C@@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(CC2=CCNC(N)=C2)c(O)c(OC)c1 2356838851 MDYBPJRMGUPQTL-QUGAMOGWSA-N 474.598 2.284 0 1 JEAF C[C@@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 4048564 PUMBZEVKNDRESP-QZTJIDSGSA-N 483.569 2.135 0 1 JEAF O=C(N[C@@H]1CN(Cc2ccccc2)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1 12480485 QEWCETQWBXKXTB-JWQCQUIFSA-N 453.583 2.153 0 1 JEAF biogenic CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(OC)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12 28756327 UTKMVWNKCOLLNQ-KGLIPLIRSA-N 487.358 2.374 0 1 JEAF O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)c1ccccc1 28763444 QSBJBLAEZYVWKQ-UMZWJABMSA-N 474.557 2.324 0 1 JEAF OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O 40934630 CHHGMRAJRONXKT-ATNYBXOESA-N 452.330 2.098 0 1 JEAF S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)Nc1ccccc1 43527507 XEKISICUZGMENQ-RZUBCFFCSA-N 451.644 2.296 0 1 JEAF biogenic O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2ccc3c(c2)OCO3)n1 82075238 ULMSEFZAPPNCRQ-RBUKOAKNSA-N 490.516 2.196 0 1 JEAF CN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)OC1=O 95582988 OCQZBSZXVFYDAL-SZMVWBNQSA-N 477.366 2.067 0 1 JEAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95754888 GWFBEMQSOCTAIO-STSQHVNTSA-N 475.611 2.164 0 1 JEAF C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1 100630458 GXCSFFZWKWHFDR-ALFLKXBZSA-N 468.529 2.314 0 1 JEAF C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@H](O)[C@H](O)[C@H]1O 238772210 FRKNVAWDQIICIE-URIMNAHUSA-N 498.484 2.262 0 1 JEAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 253635266 DKHIHVMIFWYQLD-MLDGABNBSA-N 461.599 2.434 0 1 JEAF Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H]4COCCO4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586908390 AKHQCSDYYFKKJC-KRWDZBQOSA-N 483.550 2.119 0 1 JEAF Cc1cc(NC[C@@H](CC(=O)O)c2nnc(S)n2-c2ccccc2)cc(C)c1S(N)(=O)=O 1857564834 CBKZLFQUWVHQPM-CQSZACIVSA-N 461.569 2.491 0 1 JEAF CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](OC(C)=O)[C@@H]2[C@H](C)[C@@H](O)C=C[C@]12C 2356538860 SUNYHJOSWAZJSB-HNGVGMOJSA-N 450.528 2.072 0 1 JEAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 2356698074 DKCLRZNHWAAVOH-GCJFFYRVSA-N 470.584 2.402 0 1 JEAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 15958267 CMOYGWHRDLUIQS-GGAORHGYSA-N 462.550 2.088 0 1 JEAF biogenic COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2C(=O)CCCn2ccc(=O)[nH]c2=O)cc1 84653018 WJYAGDAYKZZQTA-QHCPKHFHSA-N 493.560 2.261 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@@H]1CN(C)C 95714954 NXFWMXYBFKUOEK-PNLZDCPESA-N 454.571 2.232 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(C(=O)C2CCC2)CC1 95867438 LVPFNBJZXYGESR-JOCHJYFZSA-N 482.625 2.284 0 1 JEAF CC(C)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 96169102 HEHPEMPIIGZAPY-DNSZXJMNSA-N 483.569 2.111 0 1 JEAF C[C@@]12C[C@@H](C(=O)NCc3cccc(Cl)c3F)N(C(=O)Cn3nc(C(N)=O)c4ccncc43)[C@@H]1C2 143939573 JEHLKNIPYBPSME-JCEJCQQGSA-N 484.919 2.019 0 1 JEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](CS(C)(=O)=O)C2)CC1 261182851 WLRAEFMCWLRORX-BZSNNMDCSA-N 483.660 2.039 0 1 JEAF O=C(c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1)N1CCN(CCO)CC1 587006084 BXERAZJEMHFLPH-UHFFFAOYSA-N 469.343 2.390 0 1 JEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)[C@H](O)[C@H](O)COCc1ccccc1 587606310 DMFDMKJXQRTUNC-AZIDITQVSA-N 452.459 2.022 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(F)c(F)c4)CC3)nc2c(F)c1OC 1772651743 PNRKUTGHLBGORF-MRXNPFEDSA-N 490.486 2.385 0 1 JEAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@H]2[C@@H]1CO 2356501416 ZLIZEXFLXZOEJI-ZTPQHHQPSA-N 475.582 2.354 0 1 JEAF C[C@H]1C[C@@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32CO)OC(=O)[C@H]1C 2356672973 DNJBXUBLTLZUIJ-NUJOKIMTSA-N 486.605 2.371 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](CC(C)(C)[C@@H]4O)[C@H](O)[C@H](CO)[C@@]23O)c(C)c1Cl 2356722622 LQTJAFFCCNXSBS-FRXRLHLXSA-N 484.973 2.035 0 1 JEAF CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1 6718497 PLVGDGRBPMVYPB-JUJUEEDWSA-N 494.592 2.040 0 1 JEAF 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CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](CO)O1 95676941 SSRDXPKUDSQVJV-XHSDSOJGSA-N 454.376 2.353 0 1 JEAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)c1ccccc1F 95884504 QRPMBXIBVHHSCR-PJIZGREPSA-N 465.525 2.447 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2 95888250 GVAXRWKVSZEJMW-NWSQWKLXSA-N 486.613 2.408 0 1 JEAF CCN(CC)CCCn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2cc(F)ccc21 101744030 DDDJPWZCSIFLHF-JOFVZQBISA-N 495.576 2.489 0 1 JEAF N#Cc1ccc(S(=O)(=O)NCCCN2C[C@@H]3CN(CCc4ccc(F)c(F)c4)C[C@H](C2)O3)cc1 142741061 NALRYYIBXDFZQC-OYRHEFFESA-N 490.576 2.133 0 1 JEAF CC1(C)O[C@]2(O)C(=O)[C@]13OC(=O)C=C[C@]3(C)[C@H]1CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]12C 169654477 BJMYIAUNRHAYSL-SFJVXEAASA-N 484.501 2.376 0 1 JEAF CC(C)N1CCC[C@@H](NC(=O)[C@@H]2C[C@H](O)CN2c2nc(Nc3cn(C(C)C)cn3)c3cccn3n2)C1 169697105 JAVAOSWHFMZXKZ-DYXWJJEUSA-N 495.632 2.179 0 1 JEAF Cn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccn(CCN4CCNCC4)n3)ncc1CC2 169702269 ITTIOCBORUGHNT-UHFFFAOYSA-N 455.570 2.488 0 1 JEAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(CN2CCN(c3ccncc3)C2=O)cc1 253666873 PQSFNPOPVDGSFR-RCTKEMKKSA-N 483.528 2.222 0 1 JEAF COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO 299885562 VQRVRWAEQWCHPD-UEVCKROQSA-N 454.567 2.354 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 299886464 XFHINQGRCINLNL-TZRRMPRUSA-N 481.593 2.395 0 1 JEAF COc1cc2c3c(c1)O[C@](C[C@H]1NCCC[C@H]1O)(Cn1cnc4ccccc4c1=O)[C@@H](C2)C3=O 587437829 ANPDDWCTZKNNPZ-VLWGXROKSA-N 461.518 2.095 0 1 JEAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(-n4cnnn4)cn2)C3)ccc2c1COC2=O 1772592791 SPQVLEXYJOLSAS-QFIPXVFZSA-N 475.553 2.062 0 1 JEAF O=C(Cc1ccccc1)Nc1n[nH]c(=NCCN=c2[nH]nc(NC(=O)Cc3ccccc3)s2)s1 1857561228 BUYLTKNZNYDIFG-UHFFFAOYSA-N 494.606 2.120 0 1 JEAF COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2Cl)c1 61897751 LUTGDPVBUBOHFZ-NRFANRHFSA-N 466.943 2.396 0 3 JEAF Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12 5542369 XWRSKBOGVMMFKG-IBGZPJMESA-N 464.526 2.333 0 1 JEAF CCOC(=O)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26748563 WRNCLQKVQCFBJY-CXYMVJPKSA-N 466.383 2.082 0 1 JEAF C[C@H](NS(=O)(=O)Cc1cccc(C(F)(F)F)c1)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O 28563893 AYDWRIDGNZUTPK-ZYHUDNBSSA-N 475.378 2.307 0 1 JEAF O=C(Nc1[nH]nc(C(=O)N[C@@H]2CCCCNC2=O)c1Br)c1ccccc1Cl 28711961 DKXRMHAJIUTZMU-LLVKDONJSA-N 454.712 2.476 0 1 JEAF C[C@@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 28974229 PSPSPXCEGQBCDY-KLHJMIIUSA-N 456.483 2.115 0 1 JEAF Cc1ccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nn2)s1 49035651 PVEDKPWLRNMVDV-VOFPXKNKSA-N 462.955 2.273 0 1 JEAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCCCN3CCOCC3)c2cc1OC 82125594 DKKQNUFLGBVKAS-UHFFFAOYSA-N 459.591 2.380 0 1 JEAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 82220065 CKVHYZVERQEHJC-OIBXWCBGSA-N 489.613 2.366 0 1 JEAF Nc1ccc(C(=O)N[C@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)cc1 87723626 XKFHKKVZHJUOQC-QLAQRWPWSA-N 461.562 2.337 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95703312 JGYCRRXSUSVBTQ-HYFFOGBASA-N 494.585 2.366 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95703332 GDJLTWNORNDXNU-JBYIUTFZSA-N 455.555 2.382 0 1 JEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)SCCC3)cc1 206069640 BONXEQWLBFCPTN-VOFPXKNKSA-N 466.983 2.493 0 1 JEAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@@]1(Br)C4=C(CC[C@]31C)C(=O)OC4)[C@]21CO1 299828155 GZYQURQNQUZTGU-MHTMOWOOSA-N 451.313 2.029 0 1 JEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)cnc4[nH]3)CC2)CC1 586955307 FWCCIJIKIIVBGY-UHFFFAOYSA-N 485.408 2.033 0 1 JEAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OC 587938063 YGQDZQNRNGGUMD-HNNXBMFYSA-N 496.358 2.437 0 1 JEAF CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(S(C)(=O)=O)cc3)[C@@H]2N2C1=N[C@@H]1CCC[C@@H]12 653694244 VXVSAZYAWORGQL-ZRCGQRJVSA-N 492.605 2.125 0 1 JEAF CCOC(=O)[C@@]1(c2nnc3c(Cl)nccn23)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962671127 RYHBVHPQEXNIPS-GOTSBHOMSA-N 480.912 2.231 0 1 JEAF CCCCS(=O)(=O)N[C@@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)C(=O)O 1772587346 ARCNRXVDLJZKKE-QHCPKHFHSA-N 477.627 2.229 0 1 JEAF NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccccc4)n3)CC2)cc1 1857596848 BMESPXWKAAGELO-UHFFFAOYSA-N 454.512 2.080 0 1 JEAF CC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)[C@@H](C(C)C)N[C@@H]32)n2c1nc1ccccc1c2=O 2356324163 HEWGHFCCTGMGGN-JEAFXSMJSA-N 499.571 2.397 0 1 JEAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]21C 2356637491 URAXMDRNBWMLGC-PCUYFKJGSA-N 478.538 2.120 0 1 JEAF CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3)C(=O)O 15955705 MYSBCETWPNTPLT-RCDICMHDSA-N 458.511 2.091 0 1 JEAF biogenic Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)[C@H](C)N1CCOCC1)C2 20452300 RKYHCNHTOCNRMX-QWNKOJSDSA-N 454.596 2.387 0 1 JEAF NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(S)nc3c2)CC1 20643749 WNGXKXOBNSAHMB-UHFFFAOYSA-N 495.605 2.273 0 1 JEAF COCCOC[C@H](CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O 26575168 NDASQLLEHAQFHQ-IBGZPJMESA-N 455.511 2.054 0 1 JEAF N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4N)CC3)C2=O)c1 26752072 NOEVYCIBQDTBMB-UHFFFAOYSA-N 470.599 2.428 0 1 JEAF N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1 27564629 ASNCUJROIVRVPI-OALUTQOASA-N 484.626 2.088 0 1 JEAF Nc1nc(N)c2c(Cl)c(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 29327102 WGIKIIDKTQBKLQ-AWEZNQCLSA-N 472.889 2.108 0 1 JEAF N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 36368438 UWTUJMJPZUJKNY-LNKGRISISA-N 469.548 2.002 0 1 JEAF biogenic CC(=O)N1c2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c(Br)cc2C[C@H]1C 40450703 SVSOWLPOKFXDTB-CYBMUJFWSA-N 496.383 2.486 0 1 JEAF CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2cc(C)ccc2C)CC1 45257266 QMBBOUUMICXCBS-UHFFFAOYSA-N 483.594 2.036 0 1 JEAF COc1cc([C@H]2Oc3c(O)ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)c3[C@H]2CO)ccc1O 85949065 QYCJAWYDGRZSTO-AIYMMFEQSA-N 482.441 2.405 0 1 JEAF in-man Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 95677285 SBFIZHFYYISGJV-DQLDELGASA-N 450.532 2.141 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cncnc1)[C@H](C)CO2 95689001 LMAOWKPBCKGOJC-PNCHPQGNSA-N 485.585 2.068 0 1 JEAF C[C@H]1CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1 95855997 HNAHSZOZZNPVNF-QPXQOZNCSA-N 499.674 2.415 0 1 JEAF COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)Nc4ccccc4)CC[C@H]32)c1 95886648 HNKTXFWRXJGOPG-MHADKKCISA-N 490.578 2.022 0 1 JEAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1C(=O)OCc1nc(O)c2ccc(C(=O)OC)cc2n1 103341315 ZUYWMRUBEIXASQ-RWZYYMRUSA-N 485.449 2.119 0 1 JEAF CC(CO)(CO)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCC1 117294506 SMTJKBQTJLGPQZ-NUNAXRQHSA-N 457.615 2.116 0 1 JEAF COC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@](C)(C[C@H]3C(C)=C4CC(=O)OC(C)(C)C4=CC[C@@]31C)[C@]21CO1 139525036 DRMIYYPESWIXHQ-PSNFPAJSSA-N 472.534 2.222 0 1 JEAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccccc2Cl)c2ccccc21 143921583 ALUQUCDHJFPGHL-LIRRHRJNSA-N 454.918 2.471 0 1 JEAF CC(C)(CNS(C)(=O)=O)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704159 OMWFIVWGJYQGKO-GOSISDBHSA-N 492.552 2.407 0 1 JEAF C/C=C(/C)C(=O)O[C@@H]1C(CO)=C[C@@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@]1(OC(C)=O)[C@H]2C1(C)C 238765269 AEBLTODQMNMRID-GVSRZKQESA-N 488.577 2.018 0 1 JEAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3cc(OC)ccc3OC)C2)c1 299883079 QTUYZOCZBFYDME-CNDZOEFASA-N 472.538 2.009 0 1 JEAF COc1nc(N)nc(N2CCOCC2)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587775213 RMEJDEHBXQFNES-QLJPJBMISA-N 452.328 2.429 0 1 JEAF C=Cn1cc([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c(C)n1 961786741 OQTYPQDDINYAMG-SDHOMARFSA-N 487.560 2.073 0 1 JEAF Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1 1772604302 QNVXTRRKWGDVAN-RQSWOZRGSA-N 467.469 2.443 0 1 JEAF C[C@@H]1CC=C[C@@H]2[C@H](O)[C@](C)(O)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@H](O)C=C[C@@](C)(O)C1 2356413809 KPQRGEZMOJERCR-JIRBPJOASA-N 469.622 2.362 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O 2356629166 TWIWKKDPZSBUKF-OROIIQQLSA-N 452.640 2.124 0 1 JEAF CC(=O)OCC(=O)OC[C@H](OCc1ccccc1)[C@@H]1[C@H](OC(C)=O)C(=O)N1Cc1ccccc1 5840818 FLZKJHCVSOKFGO-QTJGBDASSA-N 469.490 2.021 0 1 JEAF CC(=O)OC[C@@H]1O[C@@H](Sc2cccc3cccnc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8400604 KQXHMDSINZTSAB-YPWFZXRJSA-N 491.518 2.410 0 1 JEAF N[C@H](C(=O)N1CCSC1)C1CCC(NC(=O)c2ccc(I)cc2)CC1 13588232 IQFUBDUMFIQJND-MOQPWLNLSA-N 473.380 2.440 0 1 JEAF CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 29550793 RJJJWECXYYJBDY-IKGGRYGDSA-N 470.492 2.099 0 1 JEAF Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1O 38255422 SCNSHISVJKQLNR-UHFFFAOYSA-N 465.532 2.421 0 1 JEAF CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1 68197540 IAILUVAWRSYLCO-HXUWFJFHSA-N 465.572 2.293 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC 82197149 FWKYGVULGQDVGQ-SESVDKBCSA-N 484.530 2.368 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C 95865319 OGUHNRNBJHRPNW-PMAPCBKXSA-N 488.629 2.319 0 1 JEAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3cccc(-c4ccncc4)c3)O2)CC1 95885472 CJQKUWIWJFMMQY-NFGXINMFSA-N 494.636 2.022 0 1 JEAF O=C1C[C@H](CNc2ncc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C3CCCC3)n2)CN1 101585250 IGXRERZJUMZHCA-DOBKDCAWSA-N 453.587 2.352 0 1 JEAF NC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1 224776414 FDGGEAMZLQWJFV-UHFFFAOYSA-N 484.557 2.494 0 1 JEAF CO[C@H]1C[C@H](CO)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)([C@@H]5OC(=O)C=C5C)C[C@@H](OC)[C@H]([C@@]2(C)C1=O)[C@]43C 238783542 JBPPOEXCSLIUGX-HSBAITHQSA-N 488.577 2.380 0 1 JEAF CN1[C@H](C(=O)O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O 587613214 NFXLOMLTVZAXOP-QTGUNEKASA-N 467.455 2.337 0 1 JEAF COc1ccc(Br)c2c1[C@]1(CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224623 SJFXIIUYZPUEEW-VFCRVFHLSA-N 457.328 2.129 0 1 JEAF COc1nnc2ccc(N3CCC(c4ccc(OCCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 1857566219 PRSHWIPDPJVWMF-LJQANCHMSA-N 493.612 2.448 0 1 JEAF Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC[C@H]3CCCO3)c3ccc(F)c(Cl)c3)n2)o1 4388928 JQTLLFIEGMDYKP-OAHLLOKOSA-N 476.896 2.362 0 3 JEAF Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=S)c(N)n1 13551333 SYRCOKXTJAASDE-UHFFFAOYSA-N 456.379 2.085 0 1 JEAF in-vitro,metabolite O=C1CCCN1CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204915 QOGMGPGGMVPMOO-FQEVSTJZSA-N 477.540 2.420 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 95680888 KYIUHHLDBYMVBC-HOIFWPIMSA-N 483.569 2.472 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)C 95846306 RKLGLMCQNZIRBW-ZOCZFRKYSA-N 479.574 2.408 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 95901584 NURZYHIHZDJTSB-YDGNWZKSSA-N 488.544 2.359 0 1 JEAF CCOC(=O)[C@H]1CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1 96271574 YGKMGDKPJYTHKT-YOEHRIQHSA-N 473.555 2.260 0 1 JEAF C[C@@H]1CCCCN1CCCNCc1ccc(CN2CCCNCCNCCCNCC2)cc1 140397771 VFWDQVDQNJPQIH-RUZDIDTESA-N 458.739 2.405 0 1 JEAF CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC=C1[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)O 169685930 JNRYHIIHOXLMCO-MOPGFXCFSA-N 452.488 2.119 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cn1)c1cc2cnccc2[nH]1 223398658 YYGAVIAJWLETBT-UHFFFAOYSA-N 483.594 2.305 0 1 JEAF C=Cn1cc([C@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c(C)n1 961786739 OQTYPQDDINYAMG-CCDWMCETSA-N 487.560 2.073 0 1 JEAF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1857741990 NAIGEJFMLKYORU-NYRQQZMNSA-N 462.539 2.182 0 1 JEAF CO[P@](=O)(O)C[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1O 1857765957 UUKBZUKFLZSVEX-ZGJYDULXSA-N 452.440 2.315 0 1 JEAF C[C@]12CC[C@H]3O[C@@H](CNS(C)(=O)=O)OC[C@]3(C)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1ccccc1 2356313695 SPRCHZBJXJRESM-JHEINZFHSA-N 494.654 2.177 0 1 JEAF CCCC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@H]3C(=O)O[C@@H]4O[C@H](O)[C@]12[C@@H]43 2356566718 QTGGBLZJPCUAQM-AOQSTRJHSA-N 494.581 2.307 0 1 JEAF CCNC[C@](O)(CCCCCC1CCC([C@@H]2N[C@H](C)[C@@H](O)C[C@@H]2N2CC=NC2)CC1)CC(=O)O 2356867631 WUDAHZXQOUTNNN-LRNSFXLBSA-N 480.694 2.382 0 1 JEAF O=C(NC[C@H]1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12 11024254 DZJRBKPAKYOPIX-INIZCTEOSA-N 483.546 2.273 0 1 JEAF CCO/C(O)=C1\C(COCCNc2n[nH]c(N)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccnc1Cl 27640370 BWUHEIGRJBPZKR-NXSRCCIVSA-N 491.936 2.355 0 1 JEAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(=O)C[C@]3(C)C[C@@H]2C)CC1 40897564 GKDLGHONOSJPAV-CQQXLWMASA-N 453.583 2.444 0 1 JEAF COc1nc2c(N3CCN(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)ccnc2cc1F 45335370 JQNDORQAKYWGGT-UHFFFAOYSA-N 483.573 2.129 0 1 JEAF C[C@H](O)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1 95586073 YVXILUOSLZRLOG-AWEZNQCLSA-N 471.521 2.371 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 95680890 KYIUHHLDBYMVBC-YVHKJVDXSA-N 483.569 2.472 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)NC(C)C)C[C@H](C)[C@@H](OC)CN(C)C2=O 95864732 AOOMHDUDPOWWMY-FIKGOQFSSA-N 478.590 2.196 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)c2ccc3c(c2)OCO3)C1 95868751 RXYDLSJAUSXDPM-IBGZPJMESA-N 463.490 2.195 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 95887550 CDWYTZLAFHIRLQ-DWQJTFDBSA-N 498.617 2.210 0 1 JEAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95888831 GAQGIIUTLZVZSQ-CVAIRZPRSA-N 456.499 2.142 0 1 JEAF COc1cc([C@@H]2[C@@H]3C[C@@H]([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)[C@@H]4[C@@H]2CO[C@]4(O)C3=O)ccc1O 100773823 PGVCJDNRHYVFET-QUHDVYAFSA-N 468.458 2.100 0 1 JEAF endogenous,in-man O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1OC1CCC1 101584889 IPMLXGOWSYFXAV-PWOFPUSRSA-N 490.626 2.066 0 1 JEAF [C-]#[N+]c1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccn(C)n5)C4)c3C2)cnc1OC 113752057 FFMMHPONIMVNOA-INIZCTEOSA-N 460.498 2.021 0 1 JEAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1C[C@H](O)[C@H](O)C1 118634764 JYORAMBSJLKFFO-OYRHEFFESA-N 452.898 2.356 0 1 JEAF Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1C 204758378 BJTAIJXDGNMKCM-UHFFFAOYSA-N 494.581 2.318 0 1 JEAF C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2)CC1 1857611031 NZIKKCSMHNBNPK-WAOWUJCRSA-N 480.569 2.186 0 1 JEAF CN1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@@]32CCC(=O)NCCN2CCOCC2)CC1 2356817329 DJXDLOYDLFCWDD-HSWFVFMJSA-N 478.722 2.235 0 1 JEAF CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CC[C@@H](O)[C@@]21CO1 14968771 RGEIXNHVBDLHCF-RKNUPYDBSA-N 450.528 2.250 0 1 JEAF biogenic CCOC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC 17106153 NPIQPNPXZZGMBN-HXUWFJFHSA-N 494.552 2.411 0 1 JEAF N=C(N)c1ccc(C(=O)NC[C@@H](Cc2ccccc2)C(=O)N2CCC(CC(=O)O)CC2)cc1 26185197 SCDOVPYUDWEHAR-OAQYLSRUSA-N 450.539 2.273 0 1 JEAF CCO/C(O)=C1\C(COCCN2CC(=O)N=C2N)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 29487888 JKLJBBVJBVZOJE-ABDBUPHLSA-N 490.944 2.305 0 1 JEAF Cc1ccnn1-c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 34821017 BHWDXYMMWUWXAQ-UHFFFAOYSA-N 460.469 2.363 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C 82236775 DRFBMRAENQKVDH-AZUAARDMSA-N 464.994 2.376 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2ncc(-c3cncnc3)cc2C1=O 95731283 QDRMLRNWHHCLDG-YDIMBITNSA-N 489.576 2.460 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95868176 RZHOBMBJAVRNAN-GCKMJXCFSA-N 481.615 2.191 0 1 JEAF O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(-c4cncnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1 95880390 GSUAIKYHCPEHHN-ADXHGGABSA-N 485.588 2.180 0 1 JEAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(=O)N(C)C)o1 101134087 PHXRSGRVCIOASS-ZDUSSCGKSA-N 454.483 2.292 0 1 JEAF COc1ccc(CCN2C[C@@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccc(F)cc3)[C@@H]4C2=O)cc1OC 102125509 ZXVGOQKXRATUFN-LDXFMPRXSA-N 466.509 2.484 0 1 JEAF CC(C)[C@]1(n2cc(CNC(=O)c3cc(O)cc(O)c3)nn2)Oc2cc3oc(=O)ccc3cc2C1=O 473090182 VMRQGJWNUAUPQE-DEOSSOPVSA-N 476.445 2.310 0 1 JEAF Cc1ccc(C(=O)CC[C@@]2(CCC(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)s1 963226959 YXIYOUXQMRYZPG-PBPSECFOSA-N 470.551 2.261 0 1 JEAF O=C(C[C@@H]1CCNC[C@H]1Cc1cc(CN2CCCCC2)on1)N1CCN(C2=CC=C[CH]N2)CC1 2356321120 PSAZLODIJILKOV-FCHUYYIVSA-N 467.638 2.126 0 1 JEAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C 2356761118 KCBQUTGDLFZEIG-JIZFCXGISA-N 478.626 2.340 0 1 JEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc(F)c(F)cc4F)CC3)c(F)c2)C(=O)O1 11525388 QNZXFEAKOKTMIY-AWEZNQCLSA-N 467.423 2.426 0 1 JEAF O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCC2 13436090 HTJMDVDUBVVYKB-UGKGYDQZSA-N 492.576 2.488 0 1 JEAF CSCc1nc2c([nH]c1=O)[C@H](C)[C@]1(C(=O)N(C)c3ccccc31)[C@]1(O)CCC(C(=O)O)=C21 14587059 HFXOVDHQTGZBCE-JHWMDXGOSA-N 453.520 2.028 0 1 JEAF biogenic CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C 95692077 XITJMNWLTPOVPR-YGKZAACZSA-N 495.580 2.472 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C 95693379 UHUINQXCHIPGNT-DGGJZMOXSA-N 455.559 2.441 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)C 95713148 NBPNLWAXNLIDBT-DRSNIGMVSA-N 454.571 2.232 0 1 JEAF 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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)C(=O)[C@H](C(C)C)NC4=O 1857646009 CSHYYVKYKVAXOK-FNZWTVRRSA-N 473.485 2.030 0 1 JEAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCC3)c3nc(NS(C)(=O)=O)sc3C[C@@H]12 2356311460 UCWJAIMGMPEWSK-PSGKCQDUSA-N 485.672 2.379 0 1 JEAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CCC(=O)[C@]21C 2356387635 BUWTXIVQINCIKO-KQVFQBIQSA-N 476.522 2.328 0 1 JEAF C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C 2356467668 ZFFFJLDTCLJDHL-LILYJQBMSA-N 496.641 2.304 0 1 JEAF CC(C)[C@@H]1N[C@H]([C@@](C)(O)C[C@H]2C(=O)N[C@@H](C)c3nc4ccccc4c(=O)n32)N(c2ccccc2)C1=O 2356656975 PZCYVUJYVOAEFM-DWJALRDVSA-N 489.576 2.257 0 1 JEAF C[C@H](CC[C@@H]1C[C@@H]1CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356690036 JTUYNKPRHAYAEY-LGSHEPJLSA-N 466.659 2.078 0 1 JEAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13439169 JOMMVUMCDVMUOS-YXWQFLTLSA-N 493.548 2.250 0 1 JEAF in-vivo CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC 14966182 HCEVFKSMFFEYMG-WKDRNLAYSA-N 465.635 2.489 0 1 JEAF in-vitro CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OCC 16052093 VHLMZWXTBDMYOE-UHFFFAOYSA-N 488.559 2.471 0 1 JEAF in-vivo CC(C)c1ccc(OCCNC(=O)[C@@H](CC(=O)O)NC(=O)CCCOc2ccc(C(=N)N)cc2)cc1 26499899 IREUYVPGBWRBOQ-JOCHJYFZSA-N 498.580 2.408 0 1 JEAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NCc3ccc5c(n3)NC(=O)CO5)C4)c2n1 28817443 JEPFMFLBIXFTTK-HNNXBMFYSA-N 457.494 2.197 0 1 JEAF NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081191 GXJQMBPDAOJUSN-QGZVFWFLSA-N 481.018 2.112 0 1 JEAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 95891728 PNACHAAVUHSKPV-KAGYGMCKSA-N 474.602 2.120 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H](CO)[C@H]1O2 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COc1cc2c3c(c1)O[C@]1(c4ccccc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O 587451121 JGFTVCFXHOGTAB-FIMBPPNMSA-N 491.525 2.375 0 1 JEAF CC(=O)c1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2Oc2ccccc2)cc1 2356876332 ZJPZERNEDAUVEA-WTGUMLROSA-N 450.455 2.197 0 1 JEAF CCOC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(F)cccc1F 38454931 WUWFMJLSHFBJBN-IBGZPJMESA-N 485.487 2.242 0 1 JEAF COC(=O)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)OC 40918864 BFMODROJDWTCFI-WMZOPIPTSA-N 459.499 2.051 0 1 JEAF CCCCOC(=O)COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 82071218 TYVXOMSOHYVTFI-IBGZPJMESA-N 491.566 2.462 0 1 JEAF CNC(=N)NC[C@@H]1C[C@@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@@H](CCO)C[C@@H]1C 85628306 RSPRZEXBOZVSMQ-IEJQXLEPSA-N 493.645 2.421 0 1 JEAF biogenic,in-vitro COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)cc1 95676386 VIRGWJWOQCDSPY-FDFHNCONSA-N 462.591 2.108 0 1 JEAF CN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95880366 BCXYVTBZGKKPMQ-LJCOXQHRSA-N 455.558 2.392 0 1 JEAF COC1=NN=C2N=C[C@@H](NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)C=C21 95921305 AJASXPMSFTXFNS-NSHDSACASA-N 459.434 2.247 0 1 JEAF in-vitro O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(I)cnc2[nH]1 587227810 YLHZZELQLCGICR-UHFFFAOYSA-N 465.251 2.105 0 1 JEAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)N(CN1CCN(CCO)CC1)c1ccccc12 587513869 LKHNUOMHMBHFTB-MHZLTWQESA-N 461.562 2.340 0 1 JEAF Nc1ncc(-c2cc(N3CC[C@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653682826 DTORBOCXYSUPLD-HNNXBMFYSA-N 497.497 2.479 0 1 JEAF Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C3(CCC3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857592427 IBVKITIHXXSPRF-UHFFFAOYSA-N 467.530 2.132 0 1 JEAF C[C@]12CC[C@H]3O[C@@H](CNS(C)(=O)=O)OC[C@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1ccccc1 2356313696 SPRCHZBJXJRESM-SEKWNNHBSA-N 494.654 2.177 0 1 JEAF CCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](O)[C@@H]1OC(=O)C=Cc1ccc(O)c(OC)c1 2356370005 KZVHGTZIJXQDHO-HXGRVRGJSA-N 452.500 2.306 0 1 JEAF CC[C@]1(C)Oc2ccc(cc2)C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@H]1CCCN1C 2356516459 YTDXJCOYNQNAIP-BOCITWAFSA-N 470.614 2.445 0 1 JEAF O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccccc2)CC1 8595676 RLHWYYSEEOTMMQ-KRWDZBQOSA-N 471.608 2.441 0 1 JEAF O=C1Nc2ccc(-c3ccccc3)cc2C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@H]12 25208049 WGQRIXNYFNYKPI-HSZRJFAPSA-N 489.553 2.433 0 1 JEAF biogenic NC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(F)cc(F)c4)c3c2F)CCO1 28767554 PMCWKCRIYQJLKT-ZDUSSCGKSA-N 451.376 2.409 0 1 JEAF Cc1c(C(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)nnn1Cc1ccccc1 40403107 XJEITVRRNOFMJE-YXRUOGEQSA-N 459.499 2.188 0 1 JEAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccccc4n3C)[C@H]2SC1 40620000 ANEMYQHAKQRMDF-VQIMIIECSA-N 458.540 2.428 0 1 JEAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO)c1ccccc1F 95678317 INJNPRWYOQJIJD-KSEOMHKRSA-N 474.558 2.285 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O 95717222 VVDSKTGRNCTLJL-YDIMBITNSA-N 497.621 2.439 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 95731848 QDRMLRNWHHCLDG-AXHZCLLHSA-N 489.576 2.460 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95834982 BXOSNGZQRCHJGG-PNLZDCPESA-N 493.601 2.433 0 1 JEAF COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1 95885743 ZBTGSWDRRISCBN-RYFAJOAYSA-N 461.559 2.285 0 1 JEAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1 95907410 SXMOEQQFULSFAY-ZCVJKFOLSA-N 471.602 2.245 0 1 JEAF CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2cc(F)ccc21 101744034 DDDJPWZCSIFLHF-VHGBMHOZSA-N 495.576 2.489 0 1 JEAF CCOC[C@@]1(O)C[C@@]23C(=C1C(=O)O)C[C@H]1CC[C@@]2(C)CC[C@H]2N(C(=N)NC)C=C[C@H](CNC)[C@]123 103524733 PTFLJIYLIUULHM-PNVNZDCNSA-N 472.630 2.313 0 1 JEAF biogenic,in-vitro O=C1c2c(O)cc(O)cc2O[C@H](c2ccc3c(c2)O[C@H](c2ccc(O)cc2)[C@@H](CO)O3)[C@H]1O 195491419 DJBNLDLZMTZYCE-OYYPCOLYSA-N 452.415 2.354 0 1 JEAF CCCCN1C(=O)NC(=O)[C@H](N(CCC(C)C)C(=O)c2csc(-c3ncccn3)n2)[C@H]1N 206413203 JNJZPYAYIKRTKI-CVEARBPZSA-N 459.576 2.094 0 1 JEAF CC(=O)N[C@H](c1nnc(C[C@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccnn3C)cc2s1 206761972 SYTHTSOALXUEOI-GDBMZVCRSA-N 483.535 2.199 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C 473171466 XWWASDINVKNEND-ZWDAVXSWSA-N 488.527 2.370 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587217849 DVGOAKNKWSDYCS-HTQZYQBOSA-N 497.224 2.048 0 1 JEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@]2(CCCC[C@H]2Cn2cncn2)N1 963666098 JGWYGMCVTHPLDC-VETGKBFTSA-N 489.576 2.396 0 1 JEAF C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O 2356390890 MHKBMAGLFQUWNK-GLWXSRQASA-N 468.675 2.326 0 1 JEAF O=C(O)CN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O 12080417 XPYPCAVHRVTFLO-MRDWHGPFSA-N 460.508 2.133 0 1 JEAF CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)NCCO)cc32)[nH]c2c1CCCC2 13588463 NOVUFFYXZSBTLO-HKWRFOASSA-N 472.611 2.151 0 1 JEAF CC(=O)Oc1ccccc1CCc1cc(=O)c2c(o1)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O 14724814 LAAFXTHXGQEXHV-ICDZXHCJSA-N 486.473 2.374 0 1 JEAF biogenic COC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl)C(C)C 26956595 OIIBMKSTCUZYTF-LRDDRELGSA-N 477.297 2.059 0 1 JEAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccn1C 27406906 PJJKGPCXAZFMMA-FGZHOGPDSA-N 484.597 2.489 0 1 JEAF COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)N[C@@H](O)CC4)C2=O)cn1 27548550 YSUOCWJZGZEUQT-OALUTQOASA-N 455.515 2.048 0 1 JEAF Cc1ccc(S(=O)(=O)C[C@@H](C2C(=N)N(C)C(=O)N(C)C2=N)S(=O)(=O)c2ccc(C)cc2)cc1 45288109 PPJFEDOMCWNCSG-OYKVQYDMSA-N 490.607 2.488 0 1 JEAF O=C(N[C@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccco1 45367629 QMMHLFBJFDIZMZ-VXKWHMMOSA-N 483.590 2.336 0 1 JEAF COCC(=O)N1CCN(c2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)CC1 82118374 UIIPZYWMUFAXIY-UHFFFAOYSA-N 461.563 2.169 0 1 JEAF COc1cc2nc(NCCCn3ccnc3)nc(NCCCN3CCOCC3)c2cc1OC 82136396 RAHRXYPMKLEJCD-UHFFFAOYSA-N 455.563 2.480 0 1 JEAF Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(=O)N3CCOCC3)C2)c1 82201089 NMJDPIRGWFIUJH-UHFFFAOYSA-N 489.576 2.358 0 1 JEAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 82209064 CKCBGQFQHREIHJ-WTIAFYNJSA-N 489.613 2.366 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 95701556 DTVRMPGKNNTSJR-GSHUGGBRSA-N 473.595 2.386 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)CC1CC1 95727044 XWQQSFZJIADICS-LBTNJELSSA-N 489.432 2.476 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O 95850013 LRGQRQSILJGYFZ-IEGUWTFLSA-N 475.611 2.410 0 1 JEAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCOCC5)CC(=O)N4[C@H]3CO)cc2)cc1 95866116 CFRPUEYNOJMOSZ-CUYJMHBOSA-N 450.535 2.286 0 1 JEAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCCN1CCCC1 95906616 HCUSEGCDRSIHAZ-GUDVDZBRSA-N 470.492 2.114 0 1 JEAF NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1 1857751012 YPYXPEXPHVLNMR-QHCPKHFHSA-N 477.586 2.472 0 1 JEAF CC(=O)O[C@H]1CC[C@]2(C)[C@@H]([C@H](OC(C)=O)C[C@]3(O)[C@H](O)C4=C(C)C(=O)O[C@@H]4C[C@H]23)C1(C)C 2356503383 GHBFEIMHLNNJRP-NSGNFJSZSA-N 450.528 2.050 0 1 JEAF CC[C@H](C)[C@H](NC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O)C(=O)O 2356744730 DABMKTQTCGRKMS-SCQADOSVSA-N 470.526 2.216 0 1 JEAF CC1=CC=C[C@H]2O[C@H]([C@@H](O)C[C@H]2O)[C@H](O)CC=CC=CC=CC(=O)N[C@H](C)C[C@H](O)C=CC=C1 2356872617 ZAINSKDVPCUXIB-JBCFKWTDSA-N 471.594 2.170 0 1 JEAF CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCCCN3CCCC3=O)nnc12 9968945 XHSWHAZWAWNVON-UHFFFAOYSA-N 452.559 2.152 0 1 JEAF O=c1[nH][nH]c2nc(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc3cccc1c32 59278658 KVBYVVFWOFARLZ-UHFFFAOYSA-N 492.483 2.325 0 1 JEAF CCCNC(=O)N1CCC2(CC1)CN(C(=O)COC)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95796513 OSNSVKACEAJKGR-LJQANCHMSA-N 458.559 2.152 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C 95834845 RKLGLMCQNZIRBW-WHSLLNHNSA-N 479.574 2.408 0 1 JEAF CCCNC(=O)N1CC2(CN(C(=O)C3CCOCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95868687 RJDDEDRTWFYXCL-FQEVSTJZSA-N 470.570 2.152 0 1 JEAF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95875319 TYHXJDUMAFQFOP-BXTSTYNKSA-N 479.621 2.446 0 1 JEAF CN1CC(Cc2ccccc2)(c2ccc(F)c(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1 114735758 DRPPFVAIHWQKOO-UHFFFAOYSA-N 458.559 2.342 0 1 JEAF CC(C)(NS(=O)(=O)c1cccc(Cl)c1F)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 148542466 DWHGFMNESURZJT-PPYBYDROSA-N 471.982 2.332 0 1 JEAF O=C(c1cc(F)c(F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-n2nccn2)c1 222074415 DTAVCGIFLPXIFF-QGZVFWFLSA-N 451.437 2.210 0 1 JEAF COc1nc(N)nc(N2CCOCC2)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587775721 UDWOWFDBYRBJGJ-QLJPJBMISA-N 452.328 2.429 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1[C@@H]1CCO[C@H](C)C1 961954749 UYEXSZUTGAYVJK-DFSCLRTESA-N 479.577 2.234 0 1 JEAF CN(C)S(=O)(=O)n1cnc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c1 963417917 RGOHFNWWXVEFNM-UNMCSNQZSA-N 493.545 2.260 0 1 JEAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C(N)=O)cnc32)cc1NC1CCC1 1772575576 FKEJGZSNPLZAOF-GOSISDBHSA-N 454.506 2.323 0 1 JEAF Cc1c(C(=O)N2[C@H]3CC[C@H]2CN(c2ccc(C(F)(F)F)cn2)C3)cnn1-c1nc(=O)c2cccn2[nH]1 1857600327 BUWUUVHQMGWUFD-HOTGVXAUSA-N 498.469 2.424 0 1 JEAF COc1cc2c(cc1OC)[C@@]13CCN(C)C=C([C@H](C)O)[C@@H](CC1=O)[C@H](COC(C)=O)[C@H]3N2C(C)=O 2356510518 CBMRXUBLKLUUQW-VIMFGIDHSA-N 486.565 2.045 0 1 JEAF CC(=O)OCC1=CCC=C(Cl)CC[C@H]2C[C@@H](OC(=O)C[C@@H]1O)[C@H]([C@H](O)C=C(C)CC(=O)O)O2 2356542748 DWBDRCLEXGDLHH-DTULOEDASA-N 486.945 2.385 0 1 JEAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1 26575602 MEIQYGINPYGNOM-LQIXTDOUSA-N 476.430 2.441 0 1 JEAF CCOC(CNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)OCC 27328795 FYNLJGLHDFSIRG-WOJBJXKFSA-N 493.601 2.307 0 1 JEAF COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CNC(C)=O)cc(OC)c1OC 27443309 UAHZDLDJSBYDSE-QHCPKHFHSA-N 456.499 2.134 0 1 JEAF CN(C)S(=O)(=O)c1cc(-c2ccc3nccc(-c4cccc(S(N)(=O)=O)c4)c3c2)cnc1N 45189909 GUTGEMORYRGQDD-UHFFFAOYSA-N 483.575 2.444 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C 95688046 BPPTWRCUANEQBI-FGSXEWAUSA-N 491.633 2.111 0 1 JEAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95819547 GWFBEMQSOCTAIO-IUKKYPGJSA-N 475.611 2.164 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O 95834028 QYCMMKPRWJGHAW-RVKKMQEKSA-N 467.613 2.331 0 1 JEAF COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C(C)(F)F)c1F 96173881 VFJDOBFYHZNINF-PRWKNARSSA-N 470.402 2.342 0 1 JEAF O=c1c2c(Nc3ccc(I)cc3F)cnc(Cl)c2ncn1C[C@H](O)CO 169337238 JZZCGVSELPRDFD-VIFPVBQESA-N 490.660 2.285 0 1 JEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587227816 YYHZNKOTBPGYAG-UHFFFAOYSA-N 470.429 2.399 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C1CC1 1772645607 VWHYMPLXLPJHOT-GHTZIAJQSA-N 488.527 2.451 0 1 JEAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2cccc(Cl)c2)N1C 2356301182 XCGFBKKBOPVXOH-ADYITMSISA-N 463.022 2.131 0 1 JEAF COC(=O)C=C1C[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc3c(c4c2[C@]1(C(=O)C(=O)OC)CO4)OCO3 2356604842 IHGCEHKNZOZFOE-BMPXBQLYSA-N 474.462 2.167 0 1 JEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(F)c2)C(=O)O1 26385159 ZUIGQRKRMMZNCD-IBGZPJMESA-N 490.557 2.106 0 1 JEAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1ccc(Cl)c(Cl)c1 28255963 RAGWYECTLDCARL-UTUOFQBUSA-N 452.216 2.384 0 1 JEAF NC(=O)CSc1nc(SCC(N)=O)c2c3c(sc2n1)CN(Cc1ccccc1)CC3 33349842 HIWDHMNOZJFGCP-UHFFFAOYSA-N 459.622 2.404 0 1 JEAF CCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 35079687 VHXHLMOSQDJGKG-BKRJIHRRSA-N 474.601 2.112 0 1 JEAF NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1[S@@](=O)C1CCCCC1 40639367 KPXANMATXHRDJO-HHHXNRCGSA-N 462.571 2.226 0 1 JEAF COc1cc(Cl)c(Cc2ncc(-c3ccoc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71295789 OQDKIDRKHVAQOH-GRARQNNCSA-N 467.927 2.171 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)CO)OCC 82209542 ZBVWIGCJJJADOO-WDSOQIARSA-N 462.524 2.316 0 1 JEAF CC[C@H](NC(=O)COc1ccccc1C)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1C 84756770 BTSDJBZFRMVDNP-YDNHHRFVSA-N 484.593 2.369 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)c2ccc3c(c2)OCO3)O[C@H]1CO 95676294 RAMPQQLLROWEJQ-CECAUBDESA-N 471.510 2.274 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccn1)[C@H](C)CO2 95681104 VMVKNOPXPGYPJD-PMAPCBKXSA-N 498.580 2.313 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C 95686766 IBQJHZUKHGABSY-IXFSTUDKSA-N 490.626 2.459 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95688789 OXKAOHVNWAVCBO-VVBPWWLESA-N 469.542 2.081 0 1 JEAF COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C 95689490 HLZNZOORYNMGAS-FVJLSDCUSA-N 478.590 2.196 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C 95689933 KUWUIGLKRHREQK-DGGJZMOXSA-N 495.580 2.472 0 1 JEAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95709345 UXAVTYRKUWRXOV-YGKZAACZSA-N 482.581 2.149 0 1 JEAF CNC[C@@H]1Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95733814 BXSLUDILSQPBHO-JLHGSKIFSA-N 475.611 2.043 0 1 JEAF COC(=O)c1ccc(CN2CC(=O)N3[C@H](C2)[C@@H](c2ccc(Br)cc2)[C@@H]3CO)cc1 95871547 DLNRXCNZCYEQJO-SVFBPWRDSA-N 459.340 2.407 0 1 JEAF COc1cc([C@@H]2Oc3c(O)ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3[C@@H]2CO)ccc1O 100822251 QYCJAWYDGRZSTO-PXYYZENNSA-N 482.441 2.405 0 1 JEAF endogenous,in-man COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1C(=O)OCc1nc(O)c2ccc(C(=O)OC)cc2n1 103341314 ZUYWMRUBEIXASQ-TVJQZGFISA-N 485.449 2.119 0 1 JEAF C[C@@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118915291 DIPHJTHZUWDJIK-VTNIOPIQSA-N 468.675 2.326 0 1 JEAF in-vitro Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNC[C@]2(CCO2)C1 169699526 LPQOJNFAAZLLLH-OAQYLSRUSA-N 475.525 2.225 0 1 JEAF CCc1c(N)ncnc1N1CCC(c2nc(-c3cnc(N(C)C)nc3)cn2CCN2CCC2)CC1 219118448 FNYHDTWVIPVWQT-UHFFFAOYSA-N 476.633 2.430 0 1 JEAF O=S(=O)(c1ccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c1)N1CCOCC1 586966743 KJABNMYEDRDNNC-UHFFFAOYSA-N 458.525 2.321 0 1 JEAF CC(C)(C)[C@@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 653724590 FOJSMHCLCUUJRJ-CVEARBPZSA-N 466.995 2.019 0 1 JEAF CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)C(C)(C)C 1857619418 DDCZFXJEDYZLDW-UHFFFAOYSA-N 483.573 2.473 0 1 JEAF CC1=C[C@H](CNC(=O)COCC(=O)O)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356300637 KQIOUTNGDCAUPX-BHDDXSALSA-N 486.613 2.192 0 1 JEAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCCCc2ccccc2)(C(=O)O)C[C@@H](O)[C@H]1O 13760878 JVQVGVNPPAYYPG-LOKTWKMOSA-N 456.491 2.306 0 1 JEAF COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1S(=O)(=O)c1ccc(NC(C)=O)cc1 15676393 AQAZIEDLFKUANM-NRFANRHFSA-N 468.535 2.178 0 1 JEAF biogenic CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OC[C@@H]1CCCN1C 82071192 OTVUUWMESPZVAQ-PKOBYXMFSA-N 476.624 2.373 0 1 JEAF C[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCOCCN1CCNCC1 82083328 JJXSOBVEULICEW-OAHLLOKOSA-N 466.991 2.047 0 1 JEAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C(C)C)CC3 82201325 XJBGYLOMOORTTM-INIZCTEOSA-N 457.575 2.074 0 1 JEAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2 82210136 QSLVVRJIRKSJFI-OAQYLSRUSA-N 481.597 2.266 0 1 JEAF COc1ccccc1-c1cc(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](O)[C@H]2O)ccc1CCNC(C)=O 95573806 SKZZDVRIEUKLDA-OLKYXYMISA-N 459.539 2.291 0 1 JEAF CCCNC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95728004 NODWSQZLUCFWLB-ZQIUZPCESA-N 492.436 2.269 0 1 JEAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95860522 BRYKRAAGJVMQDR-NXHTTZLHSA-N 484.553 2.428 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95899311 NXBFLPXEGKJXRA-YWWGLXIYSA-N 458.555 2.495 0 1 JEAF C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 169335062 KFAGDIJESKSELW-WHOWBWCBSA-N 482.614 2.059 0 1 JEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1 261153471 PKJGGTOIXPZMCZ-WGSAOQKQSA-N 469.615 2.500 0 1 JEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)O 587844068 LUPKBLSCUBMXLV-RVSFGVKLSA-N 469.332 2.453 0 1 JEAF CCc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccn1 1772580917 SZZYWZLEQNPFSI-UHFFFAOYSA-N 475.601 2.068 0 1 JEAF COC(=O)[C@H]1C(=O)O[C@@]2(C[C@@H]3C(=O)c4c(O)cc5c(c4O[C@H]3C2=O)C=CC(C)(C)O5)C1(C)C 1857633838 NWEMQZIKDZLKDJ-XSMGVKCVSA-N 456.447 2.220 0 1 JEAF C[C@@H](CC(C)(C)O)[C@@H](O)[C@@](C)(O)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356529893 VROYHCMGMRXPPB-XKRZMUSGSA-N 496.685 2.180 0 1 JEAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@@H]2CCC(=CCO)CO 2356546324 IFSVQOPBRCXMSV-ZXYQDGJXSA-N 456.620 2.135 0 1 JEAF CC[C@H](C)C[C@H](C)C=C(C)[C@@H]1O[C@H](c2c(O)c(C3[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)cn(C)c2=O)CC=C1C 2356753118 UTZTYDYZCJIRLN-NONJPICGSA-N 491.625 2.427 0 1 JEAF CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)C1CCCCC1 61947217 VPLUZQUKSORHAQ-SBZFUYPRSA-N 469.582 2.120 0 3 JEAF CN(C)C(=O)[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1 14963960 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C[C@H]1COCCN1c1cc(-c2cccc(CO)c2)nn2c(C3CCN(S(C)(=O)=O)CC3)cnc12 208214142 SHYYNWRFIYDHAY-KRWDZBQOSA-N 485.610 2.253 0 1 JEAF COc1cccc(-n2nccn2)c1C(=O)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179248 BFRKOXFSGJNCQG-IHRRRGAJSA-N 459.432 2.364 0 1 JEAF Cc1nc2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc2cc1Br 586955857 OIBLNYOMLCVWMN-UHFFFAOYSA-N 499.435 2.342 0 1 JEAF COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](CO)[C@H]2CO)cc(OC)c1O 2356440258 TXNROPYUDLUIHU-CMLPYJLWSA-N 450.484 2.465 0 1 JEAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 61921562 LKDAMHONCJEZRZ-ZENOOKHLSA-N 457.369 2.116 0 3 JEAF CCc1ccc(O[P@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1 29466191 SNRKPUYOWJQMEI-NOOYOCPTSA-N 493.453 2.216 0 1 JEAF O=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)cc1 43120324 PGJVZAVZBBJOKN-UHFFFAOYSA-N 476.002 2.358 0 1 JEAF COCC(=O)NCC1CCN(c2nc(NCCCn3ccnc3)c3cc(OC)c(OC)cc3n2)CC1 82119377 VUJVPJHDMWONNC-UHFFFAOYSA-N 497.600 2.325 0 1 JEAF COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO 82196865 VQRVRWAEQWCHPD-AJSBUHFISA-N 454.567 2.354 0 1 JEAF COc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 95579060 XQHYYYJKKZCRGF-PWRWGUARSA-N 477.561 2.159 0 1 JEAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C 95680972 UZIFITQVLPAXSK-GSHUGGBRSA-N 483.569 2.472 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2 95700975 HSYRIBPGSBPZNX-JCEKGRTJSA-N 452.555 2.431 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O3)cc1 95730473 LXUHOAUTESRKLV-YYDVJCTNSA-N 468.598 2.297 0 1 JEAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95735641 LKDAMHONCJEZRZ-DVOMOZLQSA-N 457.369 2.116 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O 95859744 HNAHSZOZZNPVNF-ISJRUSPKSA-N 499.674 2.415 0 1 JEAF 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450.517 2.413 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)c(F)c4)C[C@@H]3CO2)c1C 1772624100 QRDHTEJMUGASER-OXQOHEQNSA-N 480.479 2.022 0 1 JEAF O=C(O)C(=O)N[C@@H]1CCc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2C1 1772649902 JSSAUJGUWFOIIK-RXMQYKEDSA-N 492.149 2.307 0 1 JEAF CC[C@H](C)CCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N1 2356700553 SNLYHWICDZADPX-SEDAZVQISA-N 495.709 2.132 0 1 JEAF CC[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@]12CCN(C)[C@@H]1Nc1cc(Br)ccc12 2356803151 WUDBSBQMIRKVMR-ZTHZXAOBSA-N 485.386 2.308 0 1 JEAF CCC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)ccc21 20181994 OBXYIIQFDDTTQE-UHFFFAOYSA-N 470.639 2.472 0 3 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(Br)cc2C1=O 61922056 ZHWZAUDHHVLERD-VCBZYWHSSA-N 491.386 2.160 0 3 JEAF OC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1 61926505 XZJIMKDDOOLSMQ-FXAWDEMLSA-N 452.515 2.301 0 3 JEAF COC(=O)[C@]1(CNC(=O)NCCc2ccc(OC)c(OC)c2)CC(=O)N(C)[C@@H]1c1ccccc1 201481353 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C[C@]1(C(=O)O)CSC(C[C@H](O)[C@@H]2CS[C@H]([C@H]3CSC(c4ccccc4O)=N3)N2)=N1 2356412953 IHZPBBLBWDEMKS-PDEVRGGCSA-N 453.611 2.025 0 1 JEAF O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1C[C@H]1CCCO1 2356750898 MEFZBYYTEFJSPO-FCYDXYONSA-N 470.529 2.310 0 1 JEAF O=C(CC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 6577019 JRUMSYUUGSWXGX-UHFFFAOYSA-N 460.538 2.195 0 3 JEAF COc1cc([C@@H]2[C@@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 1900321 LRTCMZLGLNIMNX-ZWKOTPCHSA-N 475.567 2.299 0 1 JEAF COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)ccc2c1 13800238 BZMJRTBNDRYHFU-NRFANRHFSA-N 452.536 2.212 0 1 JEAF CCc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 26833031 FCSYRKVOQVMHPU-SFHVURJKSA-N 452.467 2.145 0 1 JEAF COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O 27712288 FDMNJSKQCPUTBO-RKCFAAOBSA-N 490.472 2.176 0 1 JEAF COC(=O)[C@@H]1C[C@H](OC(=O)CNC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28524875 FXDUHLZFDZUGKX-GEJGOZOKSA-N 489.521 2.116 0 1 JEAF CC(C)C(=O)N1N=C(NC(=O)C(C)(C)C)S[C@@]1(CCNS(C)(=O)=O)c1ccccc1 36489445 JWZIYEIYAGYNBS-FQEVSTJZSA-N 454.618 2.443 0 1 JEAF COc1cc(Nc2nc(NCc3ccc(CC(N)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 40934728 YZRJMIJZGFZGBK-UHFFFAOYSA-N 475.509 2.229 0 1 JEAF Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCS(=O)(=O)CC3)n2)n[nH]1 43200684 VUTANNSKXVAAIF-LBPRGKRZSA-N 464.502 2.333 0 1 JEAF CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)c3ccccc32)CC1 49036949 SWMSBVBSLRZXPX-FQEVSTJZSA-N 471.579 2.303 0 1 JEAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N1CCCNCC1 82084297 VEHKGNRECYTYGM-QFIPXVFZSA-N 495.605 2.242 0 1 JEAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2Cl)O[C@H]1CO)c1ccc(F)cc1 95676144 MGFIPLUDFSCRIT-WDSOQIARSA-N 470.950 2.486 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95716966 VAZJMIZMRUUHAW-JKSBSHDWSA-N 488.610 2.171 0 1 JEAF CCCN1[C@H](C(=O)NCCCN(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 95879744 OBIDRAKTHXOOLS-ZQRMPTRQSA-N 456.631 2.247 0 1 JEAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccc(F)cc4)nn3)O[C@H]2CO)c1 95907458 DNMHWJOQKDICNJ-JZWVFAODSA-N 490.557 2.370 0 1 JEAF COc1cc(Nc2nc3ccccc3nc2NS(C)(=O)=O)cc(C(=O)N2CCOCC2)c1 138192839 XALOOYLKNATSSU-UHFFFAOYSA-N 457.512 2.226 0 1 JEAF CC(=O)O[C@@H]1[C@@H](C)C[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H]1O 144450291 HEDQIXPQCXBXDD-XYFZCIMFSA-N 472.446 2.018 0 1 JEAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1c1ccccc1O)[C@H]1[C@H]2C(=O)N(c4ccccc4O)C(=O)[C@@H]2[C@H]31 195393997 LCAQLWJRGUQMJA-IQMYHBDMSA-N 456.454 2.071 0 1 JEAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CO)C(=O)O 210440453 LFSLIAZOFSRRDB-HNNXBMFYSA-N 479.530 2.301 0 1 JEAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 299878841 JVCJFGQVMBXEMO-VSKRKVRLSA-N 453.539 2.249 0 1 JEAF Cc1ccnc2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586934706 IBXNAJXYSDSLHE-MRXNPFEDSA-N 452.540 2.381 0 1 JEAF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 587561474 RMUHWMBMYKEQHD-MMYZLFJTSA-N 479.533 2.090 0 1 JEAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)NS(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587667691 QCTFJFLVYCHXJD-CQSZACIVSA-N 458.540 2.193 0 1 JEAF COC(=O)CC[C@@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c1C)C(=O)OC 1857754242 GGEAZORJJZHERN-XBNGYDHASA-N 483.477 2.047 0 1 JEAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 787546 QEIAGPVAORLZBW-PZJWPPBQSA-N 472.586 2.414 0 1 JEAF CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@@H]2C[C@@H]2CO)cc1 13554328 LRPBNACYTHQUQM-RBUKOAKNSA-N 491.523 2.251 0 1 JEAF O=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463296 KRVUXGHTHLYQIS-PMACEKPBSA-N 462.566 2.203 0 1 JEAF biogenic CCOC(=O)CC[C@@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC 27703712 LPCYHYYLOMBMSO-HXUWFJFHSA-N 494.552 2.411 0 1 JEAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c(O)c2ccsc21 38461743 JSKPLHQOBUPKFS-UHFFFAOYSA-N 490.563 2.240 0 1 JEAF COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 71294315 ZEGQZXPUGSTNCJ-KRWDZBQOSA-N 460.531 2.209 0 1 JEAF CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O 82236048 CGKQTNWRCHLAAY-XXBNENTESA-N 458.603 2.423 0 1 JEAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95714310 KUCZJNRUIPQNPK-CSODHUTKSA-N 455.559 2.415 0 1 JEAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2Cc1cocn1 95879819 DUCMYRPSNBEBHH-AZOUXBGGSA-N 460.534 2.336 0 1 JEAF Cc1nc([C@@](C)(NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)C(=O)N2CC3(COC3)C2)no1 146299400 WENGYGXMRTYYDF-HXUWFJFHSA-N 495.458 2.096 0 1 JEAF N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)C4CCCC4)CC3)no2)cc1F 230524529 ODBIGVFIHLGZHT-AWEZNQCLSA-N 467.929 2.066 0 1 JEAF CC[C@]1(c2c[nH]c(C(=O)NC)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963688748 VNEDBTJWIMLIGK-MYIHVTGJSA-N 490.560 2.141 0 1 JEAF CN(CC1(C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccccc1F 1772570220 FABAFWAHCRFNRS-PULRJNIHSA-N 463.575 2.023 0 1 JEAF O=C1c2c(c3n(c(=O)c2O)[C@]2(CC[C@H]4C[C@@H]42)N(CCO)C3=O)CCN1Cc1ccc(F)c(Cl)c1 1772571051 XCFDOGOLWFFLCB-WWDXNRJTSA-N 487.915 2.076 0 1 JEAF Cc1ccc2cc(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C 20109340 RXINJSRIAITTHR-UHFFFAOYSA-N 477.569 2.107 0 3 JEAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccc(Cl)cc2)c1=O 25217845 KEOIRPZIVJIWCC-CABCVRRESA-N 465.959 2.285 0 1 JEAF biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)[C@H]4C=CC[C@H](C)C4)CCC[C@H]3[C@H]2[C@@H]1CO 85532298 YZHOSXSJEOCOHC-HQBOCNNJSA-N 487.593 2.376 0 1 JEAF biogenic,in-vitro O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95900586 UITZQDWRSZBATF-OITMPTDNSA-N 472.563 2.398 0 1 JEAF CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2 96285022 RJNKRXWCPPRDRL-KSFYIVLOSA-N 464.522 2.395 0 1 JEAF Cc1ccc([C@H]2[C@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)o1 110928398 LGUXUAJHOPXUTN-PKTZIBPZSA-N 476.533 2.366 0 1 JEAF COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCN(C(C)=O)CC4)n3)cc(C)n2)c1 141446378 FKDYADFMVCWIFP-UHFFFAOYSA-N 463.542 2.241 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCCCO3)cc1 206114226 QWUZWYNQIHUCHS-VOFPXKNKSA-N 480.941 2.006 0 1 JEAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4F)cc32)[C@@H](CN2CCOCC2)CN1 219016924 FCTWPIPNAUEXII-NFBKMPQASA-N 495.643 2.430 0 1 JEAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 299878842 JVCJFGQVMBXEMO-YPAWHYETSA-N 453.539 2.249 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C 473179608 XWWASDINVKNEND-PERKRYKHSA-N 488.527 2.370 0 1 JEAF COC(=O)c1nnn(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC 587760279 OVTWLWWFELGHIX-LZVRBXCZSA-N 455.284 2.203 0 1 JEAF Nc1ncc(-c2cccc(N3CCOCC3)c2)nc1C(=O)Nc1ncccc1N1CCC(N)CC1 1772588499 YIAUOBNZXMZCFP-UHFFFAOYSA-N 474.569 2.137 0 1 JEAF Cn1c[n+](C)cc1-c1cnc(N)c(-c2ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)c(F)c2)n1 1772603940 JTFGXGCLNWVEID-UHFFFAOYSA-O 495.560 2.028 0 1 JEAF COC(=O)C1=C(CN2CCCS2(=O)=O)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857565664 JEJIFDAGLGTLQY-HXUWFJFHSA-N 464.544 2.010 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@H](N(C)C)Cc2cc(ccc2OC)C=CNC(=O)[C@H](CC(C)C)NC1=O 2356464889 DTJKIZLJQRPJKA-JDLLUZBXSA-N 472.630 2.330 0 1 JEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@]1(C[C@H]32)OCO[C@@]12C[C@@H](OC)[C@@H]1C[C@@H]4[C@@H]2[C@H]1OC(C)=O 2356572058 NSPCALSOCCGVJB-ZTNBXHEBSA-N 491.625 2.237 0 1 JEAF CN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 26834785 ZBDXGGROHZVTDU-SFHVURJKSA-N 470.457 2.077 0 1 JEAF Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CNCC[C@@H]1NCc1ccc(Cl)cc1 40974649 KFNLXORUUXKZHY-OALUTQOASA-N 483.922 2.307 0 1 JEAF 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2.329 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CC1 95731505 QHGLBWHFCGZTIC-AHIWAGSCSA-N 475.405 2.086 0 1 JEAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)NC5CCCCC5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95899548 JMRSKUQVUGPWLD-VUHNXCBZSA-N 486.613 2.299 0 1 JEAF CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)NCc3ccco3)c(F)c2)C(=O)O1 101023267 YFCOMBAKMJMZQW-MIALQEHNSA-N 474.464 2.018 0 1 JEAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC4COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 201748289 LSJZCDRZEPSGEQ-RXFVIIJJSA-N 478.969 2.251 0 1 JEAF CC(=O)O[C@@H]1C(=O)[C@@]2(C)CC(=C[C@H](OC(C)=O)[C@H]3C[C@H](O)C(C)=C1C3(C)C)[C@@H](O)C[C@H]2OC(C)=O 2356496874 QOEYTTFNPSJGJP-INXJKFFJSA-N 492.565 2.175 0 1 JEAF CC[C@H](C)[C@H](C(=O)O[C@H](C(=O)N(C)[C@@H](C(=O)O)C(C)C)C(C)C)N(C)C(=O)[C@@H](O)C(C)C 2356718411 VDOZOEVUMVAFKG-JKEDJMADSA-N 458.596 2.012 0 1 JEAF O=C(c1ccco1)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccs2)CC1 4101505 QVQORAODDWXACM-SFHVURJKSA-N 473.576 2.215 0 3 JEAF Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)c1 36385524 UOJWUFGSPDQIGT-GOEBONIOSA-N 475.596 2.225 0 3 JEAF COc1ccc2nccc(N3CC[C@@H](SCCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1 45323328 ATCNPKSZRNXFKY-MRXNPFEDSA-N 466.567 2.466 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C 82236378 RMYQPXQKWZNYOP-JTSKRJEESA-N 452.555 2.240 0 1 JEAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95834620 LUEPMRNQGZCFGP-PDSXEYIOSA-N 470.526 2.499 0 1 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95837941 DJIXJENXBPUHIX-TWOQFEAHSA-N 460.575 2.305 0 1 JEAF CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N(C)C)ncc2-c2cnc3[nH]ccc3n2)C1 168507938 RMSRKKFWYZMWLY-HNNXBMFYSA-N 458.592 2.343 0 1 JEAF CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 169317808 BVEPBUNOHOWLPF-NKPIKFEPSA-N 479.426 2.044 0 1 JEAF CN(C)CCN(C)c1cc(C(=O)O)nc2c(-c3cc(F)ccc3O)nc(N3CCOCC3)nc12 169698807 QRKDPGJEROXLDJ-UHFFFAOYSA-N 470.505 2.069 0 1 JEAF Cc1nnc2c(NC3CCN(S(=O)(=O)C4CCNCC4)CC3)cc(N(C)Cc3ccccc3)nn12 213535178 BODOOQGILONDBG-UHFFFAOYSA-N 498.657 2.027 0 1 JEAF COc1cc(OC)cc(-c2ccc3c(c2)[C@H](CC(=O)OC[C@H]2CO2)C(C(=O)OC[C@H]2CO2)=C(N)O3)c1 254133707 YIOXJOBFDHDPDY-SBHAEUEKSA-N 497.500 2.291 0 1 JEAF C[C@H](NS(=O)(=O)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1)C(=O)O 962973286 JUPNIHQDBDUFQL-WFWUINCMSA-N 474.869 2.058 0 1 JEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)OCc1ccccc1)C(C)C 1772572921 CRHVURUHLHTXLH-YYWHXJBOSA-N 467.570 2.014 0 1 JEAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(=O)CCCC(C)C)c(C)cc2c1 2356368941 UJOAENQQXSJDGI-BDOCBTIHSA-N 478.538 2.050 0 1 JEAF COc1cc(C[C@]2(O)CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)CCCO)ccc1O 2356443974 FVUOSOSHOWVRJC-DPSWKAHMSA-N 462.495 2.092 0 1 JEAF CCCCN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCCN(C)C 2356869471 XMKCOFKAQJDZIO-GGBOSGNCSA-N 466.692 2.260 0 1 JEAF CC(C)=CCC/C(C)=C/CC[C@@H](C)CCO[P@@](=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 4095600 RHJMCOLWMXJOGE-OLVMIWDVSA-N 466.508 2.419 0 1 JEAF in-vitro,metabolite CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC 5385737 NPIQPNPXZZGMBN-FQEVSTJZSA-N 494.552 2.411 0 1 JEAF COc1c2n(c3ccccc13)[C@@]1(O)C(=O)N(C)C(=O)[C@@]1(O)c1c-2n(C)c2ccc(Cl)cc12 13367164 IZWAXTFKQJBRQO-XZOQPEGZSA-N 451.866 2.307 0 1 JEAF biogenic COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@@](OC)(C[C@H](O)[C@]3(C)[C@@H]1C2)OC4(C)C 13374471 UHBMKIHOBUKYRH-BTGRCBDKSA-N 490.549 2.384 0 1 JEAF in-man CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13439185 BXKXYIOYBZNRBR-MBGYTDRXSA-N 499.511 2.016 0 1 JEAF Cc1ccc(CS(=O)(=O)Nc2ccc(C)n(CC(=O)NC[C@@H]3CCc4n[nH]cc4C3)c2=O)cc1 26966920 XJTIPZQFFJWLJO-LJQANCHMSA-N 483.594 2.051 0 1 JEAF Cc1cccc(C(CNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cccc(C)c2)c1 48998937 KIAVBAPYCGUDDF-DNRBGDKYSA-N 475.549 2.299 0 1 JEAF CC(C)C[C@@H](CO)NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1 72113526 YZRBDOPVWVBWRR-UFEHMYJYSA-N 452.551 2.273 0 1 JEAF CCOCOc1c(OC)cc(C(=O)O[C@H](C)[C@H]2C(=O)N(SC)[C@@H]2OC(C)=O)cc1OC 95594616 GLRWXKJZTVXEKX-XNPNBVRTSA-N 457.501 2.248 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679825 UYWUSPZEBRIUTO-VWKPWSFCSA-N 453.605 2.274 0 1 JEAF COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H]1C 95688111 WVIBSJUTMWDQAO-LLGFUMIMSA-N 478.590 2.196 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)Nc1ccccc1 95884967 REVVSBISZWYCDK-MPJJRAAHSA-N 460.552 2.013 0 1 JEAF COC(=O)N1[C@H]2C3[C@@H]4N(C(=O)OC)[C@@H]5C([C@H]1[C@@]5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)[C@]24CO 101042426 AGQNXHHKILGVSY-ITFLSVNPSA-N 490.556 2.423 0 1 JEAF CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c(O)c2cccn21 169686364 QAUYACHPIUPXEK-UHFFFAOYSA-N 492.579 2.132 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 299886465 XFHINQGRCINLNL-WXFUMESZSA-N 481.593 2.395 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(C)n4)C[C@H]3CO2)c1C 1772612971 ZXOIWMOTJGPNGM-PGRDOPGGSA-N 476.516 2.191 0 1 JEAF CCCCN1C(=O)c2cccc3c(NC(=O)CNCCCNCCCNCCCN)ccc1c23 1857538019 LQISTAMQHGYARI-UHFFFAOYSA-N 468.646 2.436 0 1 JEAF COc1cc(C=C(CCc2ccccc2)C(=O)O[C@@H]2[C@H](O)O[C@H](C)[C@@H](O)[C@H]2OC(C)=O)ccc1O 2356373645 FCZMMIQTAVSRTJ-SZNSNRBSSA-N 486.517 2.359 0 1 JEAF COc1cc(C=C(Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](O)[C@H]3CC=C[C@@]2(O)O3)ccc1O 2356779477 SWTVQNHDEMIVOS-TZOVWYSXSA-N 496.512 2.279 0 1 JEAF CC(C)c1nc(N(C)c2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 14978039 KOTLFRFIWUOROR-VEUZHWNKSA-N 485.520 2.297 0 1 JEAF in-vitro CCOC(=O)[C@H](C)O[P@@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26749720 LYSNRUZZVLTEPV-UVAIGDPGSA-N 480.410 2.471 0 1 JEAF CN(CCCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 40801551 DDLHFEJHTOOCEN-UHFFFAOYSA-N 455.602 2.373 0 1 JEAF Nc1cccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 45285931 RPFMWPCKOQZLEG-XMMPIXPASA-N 472.540 2.113 0 1 JEAF C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc3[nH]cnc23)C1 66104089 ZKJPWJYKCZZDMZ-IBGZPJMESA-N 489.584 2.073 0 1 JEAF CCC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710227 NNUDPGVLDAOUED-IOASZLSFSA-N 463.394 2.086 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccccc1 95884916 SAIBSAHLIFBZIR-DHNNRRLOSA-N 456.514 2.282 0 1 JEAF O=C(CC(=O)c1ccccc1F)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccccc2F)CC1 101585264 NVDZWFJOKRQWOY-UHFFFAOYSA-N 498.482 2.492 0 1 JEAF Cc1ncsc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 169340748 FNODXWYLKAQLJA-KURKYZTESA-N 481.644 2.040 0 1 JEAF CC(=N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 299831015 ZSNBKIJZDPKMTI-VTZSGNMKSA-N 481.641 2.267 0 1 JEAF CN(c1c(O)nc(=O)n(Cc2ccc(Br)cc2)c1N)S(=O)(=O)c1ccccc1 584905570 RDCMEUYEJBCNFG-UHFFFAOYSA-N 465.329 2.167 0 1 JEAF in-vitro CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Cl)[C@H](C)CO3)cc1 1772639284 YWRATFWUMIZXFG-KJYIOAMHSA-N 464.942 2.340 0 1 JEAF COc1cc2c(cc1OC[C@@H](O)CN1CCN(c3ccccc3OC)CC1)C(=O)[C@@H](C)OC2 1857613891 LZCPWDCONVMGNN-MJGOQNOKSA-N 456.539 2.367 0 1 JEAF S=C(NCCN1CCOCC1)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1 2356298581 MGOYJTQYRXBMFM-PFBJBMPXSA-N 499.769 2.448 0 1 JEAF COCCc1cc(CC[C@@]2(C)Oc3cc4oc(CO)cc(=O)c4c(O)c3C[C@H]2O)ccc1N 2356305530 MBMBOIYKOVJDJR-RCZVLFRGSA-N 455.507 2.449 0 1 JEAF O=C(C=Cc1ccccc1)O[C@@H]1C[C@](OC(=O)C=Cc2ccccc2)(C(=O)O)C[C@@H](O)[C@H]1O 2356677324 OZIZFBLYKGBJPO-BBLPPJRLSA-N 452.459 2.207 0 1 JEAF COCCN(CCOC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1OC 13794934 YQGHYHRNHBZEED-UHFFFAOYSA-N 481.351 2.398 0 1 JEAF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1Cl)C(F)(F)F 13808755 VDUOAOAXBCEYSN-GOSISDBHSA-N 492.907 2.498 0 1 JEAF COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](NC(=O)NC2CCCCC2)CN1C(=O)CC(C)(C)C 25168977 QIERHTYSENRPCQ-QYZOEREBSA-N 464.607 2.188 0 1 JEAF biogenic CC(C)(c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 29409970 YYIKMKWOIDALJN-UHFFFAOYSA-N 474.617 2.384 0 1 JEAF O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(CCNC1=O)C2 35850045 NBAQFYQQNMLQDY-SANMLTNESA-N 453.502 2.431 0 1 JEAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1CCN1CCOCC1)[C@H](c1ccccc1)CN2 82209358 HVZXHGOBXCVKNB-NRFANRHFSA-N 453.587 2.349 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C 95687019 BCMMZURQTUEPCC-VVBPWWLESA-N 469.542 2.081 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95692109 AOOMHDUDPOWWMY-CBGDNZLLSA-N 478.590 2.196 0 1 JEAF CCCNC(=O)N1CCC2(CC1)CN(C(=O)COC)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95865920 HEDSWAXPYCXRJG-HXUWFJFHSA-N 472.586 2.162 0 1 JEAF COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C(=O)NC(C)C)[C@@H](C(=O)NCC3CC3)[C@@H]2CO)c1 95879922 PNJODJFNQXELSP-CJTFWIGWSA-N 494.592 2.132 0 1 JEAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1 95889170 SEAAYCOCABOSOA-CZTZKLFOSA-N 467.522 2.464 0 1 JEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CC(C)(C)O3)cc1 206068126 MAVBJFORODFXBY-SQKWCZRTSA-N 464.942 2.168 0 1 JEAF COC(=O)c1ccnc2[nH]c(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)nc12 586933864 YYEZQTCXPBBHML-UHFFFAOYSA-N 493.501 2.489 0 1 JEAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(O)cc2[nH]1 587045801 PYMYRQOFBAOUAA-RNVRALISSA-N 460.604 2.281 0 1 JEAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc41)[C@@H](C2)C3=O 587451483 YNYOCJAAALSQQJ-SBUREZEXSA-N 454.504 2.465 0 1 JEAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CN2CCN(CCO)CC2)c2ccccc21 587474901 KWKQJRQJAWXKKZ-AREMUKBSSA-N 465.550 2.119 0 1 JEAF CN1[C@H](C(=O)O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O 587613215 NFXLOMLTVZAXOP-ZEYPLWLESA-N 467.455 2.337 0 1 JEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cnn(-c4cccc(Br)c4)c3)N2C(=O)[C@@H]2CCCN12 963204370 LTWAKYIPKLTMJH-JENIJYKNSA-N 467.327 2.205 0 1 JEAF Cc1c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857598071 WYKGDEQKZKLTDN-UHFFFAOYSA-N 460.523 2.089 0 1 JEAF NC(=O)CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 1857756531 GYVIJCKXAWBNRP-UHFFFAOYSA-N 491.581 2.290 0 1 JEAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3cccs3)c2=O)CC1 25224949 BZHXWLXDPNUZFR-SJORKVTESA-N 476.624 2.141 0 1 JEAF biogenic O=c1[nH][nH]c2nc(CN3CCCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3cccc1c32 59279946 FFXCQMLBOCOVDV-UHFFFAOYSA-N 472.958 2.349 0 1 JEAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5C[C@H](O)[C@H](O)[C@H](CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C 95553377 UNBZAUBSKHTVIH-VKHXXVCBSA-N 482.658 2.355 0 1 JEAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1cocn1 95879828 VOHYDPFDFNXUAI-CJTFWIGWSA-N 460.534 2.193 0 1 JEAF CC(C)[C@@H]1C[C@H](C)CC[C@@H]1OCC(=O)N1CCN(c2ncccc2C(=O)N2CCC[C@@H]2C(N)=O)CC1 96913863 KZFOHXNNVXAILR-PNJWGLBASA-N 499.656 2.298 0 1 JEAF CCN(CC)CCCn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccccc21 101750347 IREMSTXXEJEBBQ-SKSDSGLOSA-N 477.586 2.350 0 1 JEAF C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@H](C)CCCCCC)[C@@H](CCO)C(=O)N1 263614612 ONGSLGFACDWAIV-ASPNXSRESA-N 493.645 2.349 0 1 JEAF in-vitro CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(N)ccnc4[nH]3)cccc12 586934432 BJZRTTQWHLJCOV-KRWDZBQOSA-N 495.613 2.042 0 1 JEAF CCOC(=O)[C@@H](C)C(=O)C[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963688833 WTPFYPREKYBINO-KDJCMGSTSA-N 496.560 2.092 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@](O)([C@@H](C)O)[C@@]12C 2356611852 LXXJVCCIUJYECX-KAAFWGSMSA-N 464.599 2.140 0 1 JEAF OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O 49088037 NUQYWBMZJYMJSJ-CUBALJKWSA-N 456.446 2.292 0 1 JEAF NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 73224720 LANCNEJHKDHTPR-KRWDZBQOSA-N 472.501 2.133 0 1 JEAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCO)c(OC)c1OC 82210332 VQILHJMXCLOPKV-MCNMEVJKSA-N 490.597 2.401 0 1 JEAF COc1cc(C[C@]2([C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(C)=O)CCN[C@H](O)C2)ccc1O 85596808 HILUWYIJYNDKRB-CTGDYLRZSA-N 481.586 2.436 0 1 JEAF biogenic,in-vitro C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95677439 UDMIDSQAUXVXMN-KBZIOIMTSA-N 453.495 2.489 0 1 JEAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 95678432 WVRHSCPXBJSNMQ-CDXJDZJCSA-N 496.969 2.076 0 1 JEAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)c1ccc2c(c1)OCO2 95678434 WVRHSCPXBJSNMQ-MDKPJZGXSA-N 496.969 2.076 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@H]1CN(C)C 95714952 NXFWMXYBFKUOEK-JKSBSHDWSA-N 454.571 2.232 0 1 JEAF CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)nc(N3C[C@@H]4CC[C@H](C3)O4)n2)cc1 101336413 WIKONSQJGJLYFP-LWYYNNOASA-N 465.558 2.415 0 1 JEAF COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2ncoc2C)=N[C@H]1c1ccc(F)cc1Cl 215298131 LBTKOCKLVSJBIJ-LPHOPBHVSA-N 492.891 2.079 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(N)ccnc4[nH]3)cccc12 586934433 BJZRTTQWHLJCOV-QGZVFWFLSA-N 495.613 2.042 0 1 JEAF O=S(=O)(NCc1nc2nc(Br)c[nH]c-2n1)c1ccc(Br)s1 586942715 PGORLCHLKCDMKB-UHFFFAOYSA-N 453.141 2.370 0 1 JEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H](O)[C@H](O)COCc2ccccc2)N1 587834437 RXYCHFSVTKVMHQ-MZWHZGITSA-N 454.336 2.463 0 1 JEAF Cc1cc(F)c2c3c1ccc(=O)n3C[C@H]2CN1CCC(NCc2cc3c(nn2)OCCO3)CC1 653709184 ZVAQPAPEXYSKLD-MRXNPFEDSA-N 465.529 2.362 0 1 JEAF C[C@@]1(CC(=O)Nc2ccccn2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963700441 FNYVFZYNHJHFJC-BCQCSXDESA-N 488.544 2.439 0 1 JEAF CCOc1ccc(-c2cc(C(=O)N3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 1857564605 BKXPOAJAUMGKHD-UHFFFAOYSA-N 456.524 2.058 0 1 JEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3ccc(F)cc3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356289734 YMOLMUSFVCSJAD-XUJOWKJQSA-N 461.465 2.079 0 1 JEAF CNCC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]2C1 25204665 BDLOYQXKGAKUOW-DNVCBOLYSA-N 456.930 2.277 0 1 JEAF biogenic CCCCCCN[C@@H]1CC(=O)O[C@@H]1[C@@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 28001740 CCBIZGJNKWBWPM-GPRZQWKHSA-N 490.597 2.220 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC 82236643 RBYQJYHRMVRENF-RTBURBONSA-N 497.061 2.473 0 1 JEAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95823035 QUOXJXBRTLYMMS-HMFYCAOWSA-N 491.633 2.415 0 1 JEAF CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95833632 RAWZADNKXQBMBA-STXHMFSFSA-N 465.547 2.066 0 1 JEAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2Cc1nccs1 95880122 PPYHUPMTUBQKST-SQMBMXPBSA-N 477.590 2.057 0 1 JEAF COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5coc(C)n5)C4)c3C2)cnc1OC 113567308 YZXRKZKJRBTCQY-INIZCTEOSA-N 466.498 2.041 0 1 JEAF CN1CCN(Cc2ccccc2N2CCC(Oc3nc(-c4ccncn4)cc(=O)n3C)CC2)CC1 146527758 MSKOJABPRNYGTM-UHFFFAOYSA-N 475.597 2.033 0 1 JEAF CC(C)[C@H]1NC(=O)[C@@H](C)[C@H](O)C[C@@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 169363639 JKARYSQDCYPQGG-ATWVFEABSA-N 454.608 2.008 0 1 JEAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1 962707252 KPBQMXAEOBVREU-LNLFQRSKSA-N 464.481 2.312 0 1 JEAF O=C(Nc1ccn(CCO)n1)[C@@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21 1772626180 BUFLLVVCHICEFI-HXUWFJFHSA-N 487.582 2.158 0 1 JEAF C[C@H](CCCC(O)(CO)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356389796 HPLSPEXKVCTFLL-IDFRRREJSA-N 468.675 2.470 0 1 JEAF C[C@H](CC(C)(C)O)[C@@H](O)[C@@](C)(O)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356529891 VROYHCMGMRXPPB-HWCBTJDKSA-N 496.685 2.180 0 1 JEAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)c1cccc2cccnc12 2356814735 CKTUCMPLWXXWJU-CHOVIJNXSA-N 493.545 2.091 0 1 JEAF COC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1 61922227 WYEDUFWRPDFXLO-LAKFJOCUSA-N 463.508 2.054 0 3 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C)C(=O)N2 755905 JMXKKGOVJVFFKK-AUSIDOKSSA-N 470.614 2.484 0 1 JEAF Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)nn1 40939096 IYNMTJSUKWRHRL-UHFFFAOYSA-N 458.371 2.343 0 1 JEAF CCCCCOc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 66074635 MHVLUKCPMDEWSA-GRARQNNCSA-N 457.976 2.471 0 1 JEAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 82182261 BSPFEKZDZAEKNW-HARLFGEKSA-N 472.630 2.340 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)CN(C)C 95701333 GAGJBUIIYPNKBW-HMFYCAOWSA-N 479.643 2.043 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95701422 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Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C)C(=O)N2 755903 JMXKKGOVJVFFKK-XXBNENTESA-N 470.614 2.484 0 1 JEAF O=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NS(=O)(=O)c1ccccc1Cl 3582325 YTELTTQMHNMWPW-UHFFFAOYSA-N 470.872 2.066 0 1 JEAF COc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccc(F)cc3)[C@@H]4C2=O)cc1OC 9673068 ZXVGOQKXRATUFN-PFMZIPKWSA-N 466.509 2.484 0 1 JEAF C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@@H](O)COc2cccc3[nH]ccc23)cc1 27105343 RIPLDNAJHPDOSO-QFBILLFUSA-N 463.538 2.386 0 1 JEAF O[C@@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49015037 JUORZCHUIVNQPV-NXDBGETFSA-N 486.579 2.048 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C1=O 95714958 NXFWMXYBFKUOEK-JLHGSKIFSA-N 454.571 2.232 0 1 JEAF Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)Nc4ccccc4)CC[C@H]32)c1 95884873 IZGBOKZQZZVMHV-JVSAHFFESA-N 474.579 2.322 0 1 JEAF O=C(Cc1ncns1)[C@@H]1C[C@H](F)CN1c1nc(NC2=NCC(C3CC3)=C2)c2cccn2n1 96177884 RXRMYTRKDQOCBB-HOCLYGCPSA-N 452.519 2.470 0 1 JEAF Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)cc5)CC4)ccn23)n(C)c1=O 299859904 IMNXUQRZOVUMFZ-UHFFFAOYSA-N 484.004 2.332 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587218597 KAIZHKAYCPHMNK-RKDXNWHRSA-N 481.225 2.168 0 1 JEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587235372 ODFUEFCCLRBGFW-SFTDATJTSA-N 460.582 2.455 0 1 JEAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sccc2S(=O)(=O)N(C)[C@H]1C(=O)OC 587492275 OENMLKNPZTURDG-FXAWDEMLSA-N 451.522 2.443 0 1 JEAF CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1 653853376 VUBOLLJBJPCSSM-UHFFFAOYSA-N 450.543 2.436 0 1 JEAF Cc1c([C@@H](O)CN2C[C@@H]3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)[C@@H]3C2)ccc2c1COC2=O 1772621575 AYKTVDFUHYNDJO-RRGUOAIQSA-N 492.572 2.417 0 1 JEAF CO[C@H]1CCN(C(=O)c2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(N5CCOCC5)cc4)cc23)C1 1772625669 FPSGBGPZYADLJN-SFHVURJKSA-N 479.537 2.243 0 1 JEAF O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@@H]2OCCN[C@H]2c2ccc(Cl)nc2)cc1F 1857754558 XUXADYQVXIOPJZ-HOTGVXAUSA-N 489.913 2.153 0 1 JEAF NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(C3CNC3)CC2)c1 1911574606 IPQFHLGGCLSZAR-UHFFFAOYSA-N 454.955 2.008 0 1 JEAF CNC[C@]12C=C[C@@H]3[C@@]4(O)C(=O)CCCC[C@H]5CC[C@H]6CC(=C4C(=O)O)[C@]53[C@@]61CN(C(=N)NC)C=C2 2356373567 CMILJLANSVBWOB-DUDOPGRMSA-N 480.609 2.033 0 1 JEAF CNC[C@]12C=C[C@@H]3[C@@]4(O)C(C(=O)O)=C5C[C@H]6CC[C@H](CCCC[C@@H]4OC)[C@]53[C@@]61CN(C(=N)NC)CC2 2356824959 HAFKTYSWMBEXLK-NZWQMEHVSA-N 498.668 2.356 0 1 JEAF CCOC(=O)Cn1c(=NC(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21 263592197 DNYNDPXCRGTHLE-UHFFFAOYSA-N 476.561 2.264 0 3 JEAF aggregator CCCCNC(=O)CC[C@@]1(c2ccc3[nH]cc(C(=O)OCC)c(=O)c3c2)CCC(=O)NC1=O 28251899 YEKXMZOODRJMBW-DEOSSOPVSA-N 455.511 2.076 0 1 JEAF Cc1cccc(CNC(=O)[C@@H]2CN(Cc3nc(-c4ccccc4)oc3C)CCS2(=O)=O)n1 71334597 ZXYMRZJJTFYWLQ-NRFANRHFSA-N 454.552 2.269 0 1 JEAF CCNc1nc(N2CC[C@@H](NC(=O)c3ccc4[nH]nnc4c3)C2)nc2cc(OC)c(OC)cc12 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478.538 2.120 0 1 JEAF biogenic,in-vitro COC(=O)c1coc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)n1 36221491 FZESJEAHFRNXME-PJDXPPHMSA-N 491.493 2.182 0 1 JEAF C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C=CCC1)S(=O)(=O)c1ccco1 40863666 KOQRXKSJYRQJNN-JKLQHZFJSA-N 476.595 2.096 0 1 JEAF CC[C@@H](C)NC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144387 LPBCDBCWOPJJDV-OAHLLOKOSA-N 471.558 2.366 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1cccnc1 95702299 FCXBRUJCOUGFST-GLDPYIMESA-N 497.621 2.439 0 1 JEAF Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]21 95887920 SVQJPVUULHSFBY-CWBXHPNXSA-N 498.580 2.408 0 1 JEAF N=C(N)c1ccc(OC(=O)c2ccc(-c3cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c3)o2)cc1 146506673 AHMVMZSRXLKIHQ-INIZCTEOSA-N 465.418 2.108 0 1 JEAF CN(CC(=O)N(C)[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@H]1N)Cc1csc(-c2cccs2)n1 206242136 YPPXPHRUYDFXEC-VQTJNVASSA-N 498.634 2.167 0 1 JEAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCCN3CCOCC3)[nH]c12 222322559 RXOBDRJCIDRVDO-UHFFFAOYSA-N 460.542 2.472 0 1 JEAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@](C)([C@H](CO)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)CC[C@@H]21 238766686 ZJERGACWYNGXMG-VLHFAGCXSA-N 456.620 2.373 0 1 JEAF CC(C)(C(=O)N[C@@H]1CC[C@H]2[C@@H](CC1)[C@@H]2C(N)=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 261148393 OJTRJEAMMHBCDD-SXOLKLDHSA-N 467.536 2.407 0 1 JEAF CC(C)C[C@@H]1C(=O)N(CCC(=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473199346 ZCKIVRTUYJBQNC-FUDKSRODSA-N 494.544 2.278 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(C)c(Br)cnc3[nH]2)[C@H](C)O)cc1 586937361 LYVXZNIZXZCBNI-BONVTDFDSA-N 455.334 2.438 0 1 JEAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963467675 GGCSYZOZVACQTN-RNHFSVANSA-N 468.506 2.327 0 1 JEAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNC(=O)N4CCNc5ccccc54)CC1)[C@@H](C3)C2 1772597210 URWSQHMAWSJOAO-IGUBAZNJSA-N 451.571 2.205 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](CC(C)(C)[C@@H]4O)[C@H](O)[C@H](CO)[C@]23O)c(C)c1Cl 2356722623 LQTJAFFCCNXSBS-UBGJBDMPSA-N 484.973 2.035 0 1 JEAF CC1(C)C=Cc2c(ccc3c2N[C@]24N5C(=O)[C@@H]6CCCN6C(=O)[C@@H]5C[C@@]32O[C@H](CO)C4(C)C)O1 2356821695 GDPYDDDGSDRKSQ-QXZGQOFTSA-N 465.550 2.211 0 1 JEAF O=C1Nc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2S[C@@H]1N1CCOCC1 20725728 ZCKCGXRKZBGJDY-DEOSSOPVSA-N 452.580 2.347 0 3 JEAF CC(C)[C@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 13762563 BSNLUGBXMJKYIZ-BZSNNMDCSA-N 485.503 2.410 0 1 JEAF CC(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C 13765554 WVJZQOHMHCMBCP-KKUMJFAQSA-N 451.486 2.409 0 1 JEAF O=C(NC[C@@H]1N=Cc2cncnc21)[C@H](Cc1ccccc1)N1C(=O)C[C@H]1C(=O)OCc1ccccc1 49933391 YCFMYYBCPNKFSO-VABKMULXSA-N 483.528 2.022 0 1 JEAF O=C(NOC[C@H](O)CO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F 84738969 GSFYVLMDLFXESB-SNVBAGLBSA-N 486.241 2.065 0 1 JEAF CC(C)(NS(=O)(=O)c1cccc(OCC(F)F)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1 95562786 PJMQAAODTUCLHG-UHFFFAOYSA-N 479.505 2.442 0 1 JEAF CC(C)c1cc(-c2nnc(O)n2-c2ccc(N3CCOCC3)nc2)c(O)cc1OP(=O)(O)O 116595380 KDGFMVVMKCWWMT-UHFFFAOYSA-N 477.414 2.172 0 1 JEAF O=CN(O)[C@@H](CCc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(Cl)cn2)CC1 145514603 XJCRXPNWASFPJV-IBGZPJMESA-N 452.964 2.036 0 1 JEAF CCOC(=O)C[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)OC1CCCCC1 169314138 UASGLLVOXYDWNW-AAFFQKGLSA-N 456.432 2.421 0 1 JEAF CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587439865 XAKUHOWAAPWHOV-SHACYNPGSA-N 453.447 2.366 0 1 JEAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)[C@@H](O)c3ccccc3)C[C@H]12 4235984 YEAFZYNIMHDWDH-QPPBQGQZSA-N 485.496 2.421 0 1 JEAF biogenic CCOC(=O)C1=NO[C@]2(C(=O)COC(C)=O)[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 26000275 ZZPCDZSJWLHGLH-BAQBXSPRSA-N 499.560 2.312 0 1 JEAF CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12 35921559 KBQCZXKHJACKAD-UHFFFAOYSA-N 465.484 2.301 0 1 JEAF Nc1nc2c(ncn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12 84394946 MQXFTELFQRLRDK-UHFFFAOYSA-N 465.468 2.417 0 1 JEAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1 95573542 NAKBZGQGRIHKEQ-UHFFFAOYSA-N 471.579 2.123 0 1 JEAF COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C 95689491 HLZNZOORYNMGAS-CSODHUTKSA-N 478.590 2.196 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCOCC2)O1)NCc1ccc(Cl)cc1 95886713 BAOGUHJCPJUNNL-GSPCLOLRSA-N 467.006 2.382 0 1 JEAF C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)[C@H](C)CN1CCCO 114183250 CAKCPHKUYJYOEU-HZPDHXFCSA-N 455.563 2.005 0 1 JEAF COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCCCC2)c1=O 148567271 CDKMAVRQWDOIFA-UHFFFAOYSA-N 496.539 2.221 0 1 JEAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1Cl 169318296 KTAGXYUYBSTYKU-YAAVDYALSA-N 499.844 2.307 0 1 JEAF Cc1c([C@H](O)CN2CCN(CCc3ccc4c(c3)CCOC4=O)CC2)ccc2c1COC2=O 220575238 PSUTUEBPBMNZJM-XMMPIXPASA-N 450.535 2.272 0 1 JEAF Cc1cccc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)c1 1857547313 XTZCWVQOKQSBGP-UHFFFAOYSA-N 468.539 2.388 0 1 JEAF CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccccc1 61947131 QDIITZJGHQDRLZ-SBZFUYPRSA-N 478.549 2.245 0 3 JEAF Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)c5ccccc5)CC4)nc2-3)cc1 103961708 CROYQXFYXIUKGB-UHFFFAOYSA-N 464.551 2.391 0 3 JEAF COc1cc2nc(NC[C@H](O)CO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82125152 FWLIWIQPRADGCB-IBGZPJMESA-N 467.570 2.489 0 1 JEAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C)C(=O)N2 82167524 QNHHIXSZVYIORK-SXWKCWPCSA-N 468.598 2.260 0 1 JEAF NCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 84596478 PEBCLSVMZAXFNO-YKTKHOHYSA-N 473.581 2.217 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C 95687916 RZHOBMBJAVRNAN-WHSLLNHNSA-N 481.615 2.191 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95708720 QTNUIOHZHJCDIV-PNLZDCPESA-N 471.554 2.082 0 1 JEAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)C1CCC1 95797402 NKQCMSAAYYQJAQ-YXPKMTABSA-N 451.567 2.375 0 1 JEAF CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1 95892524 GKCWUDVPIWCVFA-RRPUWOKSSA-N 486.613 2.264 0 1 JEAF CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 95899141 ADONDIFMYIEKMI-PNCHPQGNSA-N 492.594 2.210 0 1 JEAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1C(=O)c1ccccc1F 100140802 NYTPAAKMYVYWCS-LUGCYMNVSA-N 453.514 2.351 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1 299878345 IWWWPXFJXIFSFN-WSWWRLHASA-N 475.586 2.071 0 1 JEAF CN1CCN(c2ccc3nc(-c4nn(C)c(C(=O)O)c4I)[nH]c3c2)CC1 587181535 UNEUNORVBYYYNM-UHFFFAOYSA-N 466.283 2.018 0 1 JEAF CC(C)COc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1Br 587217242 BPFYQSQLNBVLGW-VXGBXAGGSA-N 485.335 2.184 0 1 JEAF COC[C@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772633876 LBOCCZQYRXIJOD-HUUCEWRRSA-N 456.572 2.474 0 1 JEAF COCCNC(=O)C[C@@H]1c2[nH]c(=Nc3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356669480 DPTCCZDGKYJWIY-JVBRECKFSA-N 474.627 2.272 0 1 JEAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)[C@@H]3CCCN3)C[C@H]1C(=O)N2 25208154 RYFZMLOWAKIKDN-PMACEKPBSA-N 468.941 2.373 0 1 JEAF biogenic c1ccc(CCCN[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1 25409265 YJGFLVCFNIJSDR-KSCDAYEDSA-N 451.483 2.124 0 1 JEAF biogenic C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCCN)C(=O)Nc1ccccc1 27428209 YLFRNDPMRQUKDD-OIBXWCBGSA-N 467.614 2.094 0 1 JEAF CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n([C@H](C)C(=O)c1ccccc1)c(=O)n2C 38941901 NGHCPUTUXDWBEH-MJGOQNOKSA-N 464.570 2.234 0 1 JEAF Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ncc(-c2ccc(F)cc2)s1 64573973 UADPSIDGAKAZOB-LDBVRRDLSA-N 461.511 2.027 0 1 JEAF N[C@@H](CC(=O)N1CCS[C@@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F 66080446 PMDWMNDMABSCTP-QVKFZJNVSA-N 481.496 2.280 0 1 JEAF Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 72104562 COQZBDBMRLFDRK-XGTKUTNFSA-N 461.562 2.458 0 1 JEAF CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 82196656 UYOCXZSGKVUHCO-NDBXHCKUSA-N 493.604 2.365 0 1 JEAF COc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1 95552475 IMXXTFKFHMPFMA-UHFFFAOYSA-N 484.586 2.186 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO 95904953 GERYXZIEJZQLIE-OZOXKJRCSA-N 481.546 2.233 0 1 JEAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1 95905649 MJSGIGXGAHBDKB-OPYAIIAOSA-N 457.458 2.067 0 1 JEAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95906817 JSPWRBGXHXNQEZ-VJBWXMMDSA-N 470.595 2.454 0 1 JEAF C[C@H]1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=O)[nH]1 147079104 RXKUAPPGBFFPQL-NSHDSACASA-N 451.296 2.028 0 1 JEAF C[C@@H]1[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC[C@@](C)(O)[C@@H]1N 205658420 QYEREHOJITUZFQ-ZFWZEAPKSA-N 478.525 2.442 0 1 JEAF N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1 299828628 QYTUZIWLELWSHU-UHFFFAOYSA-N 473.419 2.495 0 1 JEAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 299884202 SQDMGXZGCNEHHZ-WQDFSMHNSA-N 495.620 2.468 0 1 JEAF CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCC)c1=O 653835862 OYGPUIMLOIWWKH-UHFFFAOYSA-N 496.612 2.433 0 1 JEAF CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)C1 962761262 HHWIPLVRKWMWHB-BTYIYWSLSA-N 453.461 2.285 0 1 JEAF COC(=O)CC(CC(=O)OC)(C(C)=O)[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969212 PXOFJWCSPRCKTM-BFUOFWGJSA-N 461.845 2.134 0 1 JEAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)Nc2ccc(F)cc2)C4)cn1 1772588609 GXSBWFACTCMFSS-UHFFFAOYSA-N 489.515 2.334 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C 61947918 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O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCCCC1 95887854 WUWHFUUUQPRUMO-JYRKZWEQSA-N 487.018 2.041 0 1 JEAF CC(C)C[C@@H](N[C@@H](O)[C@@H](CC(C)C)N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 169359005 CMUWFJKNQOZJLH-QRVBRYPASA-N 473.507 2.467 0 1 JEAF COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O 299881997 PADIVXKMMKSQPO-PTUXOGIPSA-N 454.567 2.354 0 1 JEAF COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)CCC(=O)O)n(C)n2)cc1OC 2356862275 UYPRQNQOQGBRCB-SZMVWBNQSA-N 456.543 2.263 0 1 JEAF O=C(NCc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1cccc(CN2CCCC2)c1 2356869492 XMVJPKAQZGRHPS-YCAMKHIRSA-N 489.580 2.143 0 1 JEAF CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 199718178 QWVZVEGQYKQAKF-UHFFFAOYSA-N 483.468 2.380 0 3 JEAF COC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CN(C)Cc3ccccc3)nn2)CC1 8635770 MWOHQWMISTWNHE-CAOCKLPOSA-N 494.640 2.032 0 1 JEAF biogenic C[C@@H](N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O 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O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95900589 UITZQDWRSZBATF-LWSJSWBQSA-N 472.563 2.398 0 1 JEAF CCC[C@H](NC(=O)[C@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 98209490 NARUKCIBPXPBKJ-IRXDYDNUSA-N 457.464 2.430 0 1 JEAF in-vitro COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NS(C)(=O)=O)n2)c(OC)c1 169338535 WVNLNSGTKWPSFL-CMDGGOBGSA-N 472.541 2.073 0 1 JEAF Cc1c([C@@H](O)CN[C@H]2C[C@H]3C[C@@H]2N(C[C@H](O)c2ccc4c(c2C)COC4=O)C3)ccc2c1COC2=O 205639338 DWPAQZUEQBTJJR-FWIQKXQWSA-N 492.572 2.464 0 1 JEAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CN4CCCCCC4)[C@H]3[C@H](O)[C@]12C 299877289 GZVMKFUJYSPWJA-MPTSUZQYSA-N 465.587 2.311 0 1 JEAF COc1ncc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ncccn2)cc1Cl 1772623140 RWYQIZKSPNYPBW-GASCZTMLSA-N 466.933 2.322 0 1 JEAF CC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)[C@@H](C(C)C)N[C@H]32)n2c1nc1ccccc1c2=O 2356324164 HEWGHFCCTGMGGN-LGNTYQEESA-N 499.571 2.397 0 1 JEAF 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480.471 2.196 0 1 JEAF COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCC[C@H]4C)ccc3c2=O)c1 28642238 FQHSEOJKUMNMPY-QGZVFWFLSA-N 450.539 2.351 0 1 JEAF C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccncc4)oc(=O)c3C(=O)[C@H]21 28759255 ACXPJPLICQQAOX-GQWXPMGSSA-N 455.507 2.192 0 1 JEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ncon3)nccc12 28826998 QSZNZPLBLSGDFR-CQSZACIVSA-N 452.496 2.148 0 1 JEAF CC(C)C[C@H](N[C@@H](CCc1cccc(CN)c1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 29340411 UPQUVLRALDJIGY-VABKMULXSA-N 469.582 2.348 0 1 JEAF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)ccc3Cl)[C@@H]2SC1 29566747 NFEYMULCGHAWSZ-PBHICJAKSA-N 491.374 2.387 0 1 JEAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCN(CCN)CCO)co2)cc1 82070446 JSLAHNNRLXUJEA-IBGZPJMESA-N 490.601 2.215 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C 95687546 SESFTLYHWVEFNW-MFEFFIJZSA-N 455.559 2.441 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1ccccn1 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2.222 0 1 JEAF COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC(C)C)C(C)C)c1 13589576 YGXQPSGGFNXMEK-MBSDFSHPSA-N 496.626 2.305 0 1 JEAF CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3Br)[nH]c2=O)s1 26576272 WWVGFAAOBKVGDQ-LSQIQBGYSA-N 478.437 2.199 0 1 JEAF CC(=O)Oc1ccccc1CCc1cc(=O)c2c(o1)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O 33834056 LAAFXTHXGQEXHV-HVCNVCAESA-N 486.473 2.374 0 1 JEAF biogenic N[C@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 36221866 AZBAOXFFFLMUBH-UBFVSLLYSA-N 487.556 2.028 0 1 JEAF CC(=O)Nc1nc(OCc2ccccc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@H](OC(C)=O)O3)c2n1 40461549 GRTJBNSSRQFMFG-LLGFUMIMSA-N 469.454 2.104 0 1 JEAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3F)[C@H](CO)C1)C(=O)C2 40934562 XYUANRDCROYGLA-IAMHBRQHSA-N 493.523 2.448 0 1 JEAF O=c1c(NCc2ccsc2)c2n(c(=O)n1CCN1CCOCC1)[C@@H](c1ccccc1)CN2 82208655 WKWAWXUZEOLJHV-LJQANCHMSA-N 453.568 2.031 0 1 JEAF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1 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COc1ccc(OC)c(CCn2c(=O)c3cc(-c4ccccc4S(N)(=O)=O)ccc3n(C)c2=O)c1 1857620276 SLDGUSKESKVMEL-UHFFFAOYSA-N 495.557 2.275 0 1 JEAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1CCCN1CCCC1=O 61920963 JEPVDHJEPMPNLX-HXUWFJFHSA-N 460.619 2.296 0 3 JEAF COC(=O)c1ccc2c(c1)nnn2-c1ccc(N2C[C@H](CNC(=S)OC)OC2=O)cc1F 28523392 FTOBVYJNCWTZKF-ZDUSSCGKSA-N 459.459 2.192 0 1 JEAF C[C@H]1C[C@@H]([C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32CO)OC(=O)[C@@H]1C 44352346 DNJBXUBLTLZUIJ-KNENLIBSSA-N 486.605 2.371 0 1 JEAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236619 WPHFGQURXCJUIZ-CRAIPNDOSA-N 450.967 2.130 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C 95661248 UHUINQXCHIPGNT-QQMNAOGKSA-N 455.559 2.441 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3c(C)noc3C)ccc2OC[C@@H](C)NC[C@H]1C 95693723 LINNEEFEDHMFDS-JZKQVHKSSA-N 480.587 2.186 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C 95837955 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O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(CO[C@H]2OCCN[C@@H]2c2ccc(F)cc2)cc1F 1857762852 RXTKDBFVUHSEEI-QZTJIDSGSA-N 486.497 2.382 0 1 JEAF Cc1cc(O)c2c3c1C(=O)[C@H]1Oc4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@@]3(COC2=O)[C@@H]1O 2356529248 ZJADGPYPKCIHRH-PLXFJCCSSA-N 490.420 2.019 0 1 JEAF c1ccc(CCCN[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1 2356873833 YJGFLVCFNIJSDR-YHBROIRLSA-N 451.483 2.124 0 1 JEAF COC(=O)c1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13801192 VUIHMLIDUYCGNJ-UHFFFAOYSA-N 485.566 2.462 0 1 JEAF CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C 14611763 HJXWPBWZKSTPHP-NRIHQDNQSA-N 472.630 2.450 0 1 JEAF CC(=O)OCC1=CO[C@H](OC(=O)[C@@H](OC(C)=O)C(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 14771180 VSUJAXGURPSNJL-KXYIPDGISA-N 480.510 2.204 0 1 JEAF endogenous,in-man CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 26505254 JQOFUZAKCVQZTH-VMIIQTFKSA-N 498.709 2.122 0 1 JEAF 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XEHHSTXCXVSYIR-HDICACEKSA-N 490.630 2.487 0 1 JEAF N=C(N)c1ccc(CNC(=O)[C@@H](CCC2CCNCC2)NC(=O)[C@H](N)CC2CCCCC2)cc1 103258348 NXHJFYOXCGFBSY-DHIUTWEWSA-N 470.662 2.149 0 1 JEAF CCOC[C@]1(O)C(C(=O)O)=C2C[C@H]3CC[C@@H](C)[C@@]24[C@@H]1CC[C@@]1(CNC)C=CN(C(=N)NC)C[C@@]314 103524709 VWLIPPZBYBXOQY-KMFHDIMTSA-N 472.630 2.171 0 1 JEAF biogenic,in-vitro COc1ccc2ncc(F)c(CCN3C[C@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@@H](O)C3)c2c1 169305911 VFGMTFXNQGKJBI-NYHFZMIOSA-N 497.596 2.447 0 1 JEAF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C(=O)CC1 230121973 XEIKLAKHCVSUMR-UMFIOAGZSA-N 490.549 2.132 0 1 JEAF in-man O=S(=O)(NCc1nc2cccc(I)c2[nH]1)c1ccc2c(c1)OCCO2 586941235 HFUJOBNVGDHZDH-UHFFFAOYSA-N 471.276 2.417 0 1 JEAF Nc1ccccc1[C@]1(C[C@H](N)C(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927916 PZLFYKBWOVNUQT-HWBMXIPRSA-N 463.490 2.411 0 1 JEAF Cc1c(O)ccc2c1[C@](C)(c1ccc(-n3cc(C(=O)[C@@H](C)n4cncn4)nn3)cc1)N[C@H](C(=O)O)C2 963527831 QYFRMNMGRJYDKN-LROSEOONSA-N 487.520 2.179 0 1 JEAF C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1)c1ccccc1 1857774989 VJDZJAUBPMXVAF-OAQYLSRUSA-N 467.614 2.298 0 1 JEAF C[C@@H](CCC[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356623486 JBQJBUSSZCBEON-DBRCZKLBSA-N 468.675 2.468 0 1 JEAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3cnccn3)C2)c1 785766 DHTPUTMFDIEREC-NFBKMPQASA-N 461.522 2.184 0 1 JEAF N=C(N)c1cccc(OCCN2Cc3cc(-c4ccccc4S(N)(=O)=O)ccc3C2=O)c1 1489342 JALRSCURYNQKCV-UHFFFAOYSA-N 450.520 2.320 0 1 JEAF N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccn4)CC3)C2=O)c1 26825373 QIYDCJKXWOAXKG-UHFFFAOYSA-N 470.599 2.382 0 1 JEAF CCNC(=O)[C@@H](CNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(C)cc1C 28952323 GSINUEDWKBKBBC-HXUWFJFHSA-N 478.515 2.463 0 1 JEAF NCCCC[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](N)CCCCN)C(=O)O 29124140 IOFMTYKCDCTKID-RTWAWAEBSA-N 471.687 2.158 0 1 JEAF CN1C(=O)NC(=O)[C@]12Cc1cc3ncc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)nc3cc1C2 49068015 CAJFPJMWJFYMRU-HHHXNRCGSA-N 491.511 2.198 0 1 JEAF C[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCCN1CCN(C)CC1 82083319 APDPGTSVDVQRNF-HNNXBMFYSA-N 450.008 2.336 0 1 JEAF COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)C(=O)N(CCN1CCOCC1)C2 84671189 CHIOTJPWIYXACT-UHFFFAOYSA-N 470.478 2.116 0 1 JEAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)cc1 95570308 YPLZJHKSEUDEKT-RCZSKKKRSA-N 452.515 2.469 0 1 JEAF CCCC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 95593619 VEDBWSBFHMUYOA-UHFFFAOYSA-N 464.522 2.375 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95677288 SBFIZHFYYISGJV-MAODMQOUSA-N 450.532 2.141 0 1 JEAF O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO 95904678 OUORWWJUXBPWMB-UIAACRFSSA-N 469.510 2.363 0 1 JEAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(C4(O)CCCC4)nn3)O[C@H]2CO)cc1 95906881 IOFUPEOKLSXRDG-AQNXPRMDSA-N 459.547 2.169 0 1 JEAF O=C(c1cccnc1)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 147998121 AHULUJSEFJDWPQ-UHFFFAOYSA-N 490.539 2.241 0 1 JEAF CO[C@]1(C)C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cncc4F)sc3N)cnn2C)C1 169699490 LFCBFVWYQIEPJT-WSVYEEACSA-N 492.556 2.384 0 1 JEAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C(N)=O)cc3[nH]2)cc1 586933393 NJKJWBWYAQUTJT-UHFFFAOYSA-N 477.502 2.406 0 1 JEAF CC(=O)N1CC[C@@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857772553 YVNPRQSYAIXEEB-CHWSQXEVSA-N 471.434 2.429 0 1 JEAF CC(=O)O[C@@H]1C2=C(C)[C@]3(C=CC(=O)OC3(C)C)CC[C@]2(C)[C@@H]2C(=O)O[C@H](C)[C@]3(O)C(=O)O[C@]1(C)[C@H]23 2356638176 UTFVTJYLPLJXBI-JHJKZBMPSA-N 488.533 2.151 0 1 JEAF CC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12 2356851955 QLMUATZHXYBJMO-KPCPBYSCSA-N 474.473 2.139 0 1 JEAF CCc1nc2ccc(C(=O)N3CCN(C(C)=O)CC3)cn2c1N(C=O)Cc1ccc(OC)cc1 61903139 OWVOLKGSBVGLRG-UHFFFAOYSA-N 463.538 2.373 0 3 JEAF CC(=O)SCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCSC(C)=O 27555538 JSPXRSZVONDYOZ-UHFFFAOYSA-N 477.505 2.168 0 1 JEAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nccn5n4)CC3)CN(C)[C@@H]1C2 28950350 SLBGLJSBVMFRBB-KCZVDYSFSA-N 460.582 2.122 0 1 JEAF COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12 34821111 RCCUCBXKPONALE-OAHLLOKOSA-N 487.520 2.016 0 1 JEAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 82193635 CUVCTVRYFUODRM-RZUBCFFCSA-N 495.580 2.402 0 1 JEAF C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82236623 WERLJVWBBIAOMY-FIKGOQFSSA-N 474.989 2.296 0 1 JEAF CN1C(=O)N(CCCN2CCOCC2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565471 DQNHJFRJZMRWOI-INIZCTEOSA-N 462.900 2.433 0 1 JEAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1 95675418 NLJLXKOEVYKMMF-GIVPXCGWSA-N 450.532 2.141 0 1 JEAF C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)c1ccccc1 95677441 UDMIDSQAUXVXMN-JHGBEIFQSA-N 453.495 2.489 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2cnccn2)C[C@H]1C 95689929 KUWUIGLKRHREQK-SAHWJRBASA-N 495.580 2.472 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1cncnc1 95700912 WUZBQMMLMQTKIE-AXHZCLLHSA-N 497.621 2.439 0 1 JEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccccn1)O2 95730401 QZTHWNUUUJWOTB-OPJMQWPPSA-N 452.555 2.431 0 1 JEAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95797525 BYJYQWVFWAZTPN-JBRSBNLGSA-N 461.562 2.353 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)C 95855762 UHFRQYJTSBPJLQ-CLCXKQKWSA-N 467.613 2.331 0 1 JEAF Cc1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)no1 220107298 HKKOMWNRYVZMNW-KRWDZBQOSA-N 475.461 2.351 0 1 JEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1 586956919 ZJIXOLQSVBOHEM-UHFFFAOYSA-N 464.345 2.240 0 1 JEAF CC(C)(C)OC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3nc4c(C(N)=O)cccc4[nH]3)C2)CC1 1772625063 QIBCZPGLOYRONY-OAHLLOKOSA-N 470.574 2.256 0 1 JEAF O=C(O)C[C@H](CCO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1 1857606175 NTYJVQLFNRAREG-HNAYVOBHSA-N 476.892 2.317 0 1 JEAF COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@@H]4[C@](C)(O)C5=CC(=O)OC(C)(C)C5=CC[C@]41C)[C@@H]32 2356334186 AVSVGIXGBAHHHO-LMSSJJPLSA-N 488.533 2.008 0 1 JEAF CC(=O)N(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)Nc2ccccc2C(=O)n2cc(c3ccccc32)[C@@H]1O 2356648569 IAYNRQBEAXFHSB-VABKMULXSA-N 474.517 2.153 0 1 JEAF CC(C)(CC(=O)N1CCC[C@H]1C(=O)N1CCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCCC1 13491612 PWQSIRGIHITFJQ-PMACEKPBSA-N 460.619 2.020 0 1 JEAF O=C(OCc1ccccc1)N1CCNCCNCCN(C(=O)OCc2ccccc2)CCNCC1 19362259 VHURGJDXQYGKNG-UHFFFAOYSA-N 483.613 2.046 0 1 JEAF O=C(c1cccnc1Cl)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 28653166 KZMWWXYZTYRRNG-INIZCTEOSA-N 485.907 2.453 0 1 JEAF N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@H](O)C1CC1)Cc1cc(F)c(F)cc1F 28959017 PWBSQBGRKYZZLO-ZTFRIQLXSA-N 477.409 2.329 0 1 JEAF O=C(Cn1c(-c2cccnc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1 66077837 YCZCNGDNZIIBCO-UHFFFAOYSA-N 477.565 2.086 0 1 JEAF COc1ccc2nc(C)cc(NC(=O)CN3C[C@H](CN4CCN(C(C)C)CC4)OC3=O)c2c1 72121408 ZDFDUZZPDSKBNR-IBGZPJMESA-N 455.559 2.337 0 1 JEAF CC[C@@H](COC)Nc1nc(N2CCN(C(=O)c3cnccn3)CC2)nc2cc(OC)c(OC)cc12 82118364 JBOXYGLJCDGYPL-INIZCTEOSA-N 481.557 2.236 0 1 JEAF COc1ccc(CCNc2nc(NC[C@@H](O)CO)nc3cc(OC)c(OC)cc23)cc1OC 82128384 WLNMIUWNVNFZIP-OAHLLOKOSA-N 458.515 2.084 0 1 JEAF COc1cccc2c(-c3noc(CN4CCC(C(=O)NCCO)CC4)n3)cn(CC3CCOCC3)c12 84596918 HSDWONHLQMASLI-UHFFFAOYSA-N 497.596 2.447 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C 95693569 UHUINQXCHIPGNT-HKARXFIJSA-N 455.559 2.441 0 1 JEAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCC1 95879089 UWLFGCJBTLIGEJ-PFVHYTGSSA-N 461.562 2.445 0 1 JEAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1cocn1)N1CCC(Cc2ccccc2)CC1 95881760 YCNDEIYRXZASMY-JUIYCPNDSA-N 488.588 2.481 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 95901288 ZWHBHJFNFQTCTN-ASASOQJESA-N 474.517 2.430 0 1 JEAF COC(=O)N1[C@H]2C3[C@@H]4N(C(=O)OC)[C@H]5C([C@@H](c6ccccc6)C24CO)[C@H]1C5(CO)[C@H]3c1ccccc1 101042423 AGQNXHHKILGVSY-QQCXQPOCSA-N 490.556 2.423 0 1 JEAF Nc1ncc2c(C(=O)c3cncc(NC(=O)Cn4cc(C(F)(F)F)nn4)c3)cn(C34CC(C3)C4)c2n1 169686415 IJMXWQXJDJLBPD-UHFFFAOYSA-N 497.441 2.398 0 1 JEAF C[C@@H]1OC(=O)c2c(O)cc(NCC3CCNCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 201701058 VIMRATAOFMWODG-RJUOWCSDSA-N 458.555 2.249 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(F)cc4F)CC3)nc2c(F)c1OC 210824535 SISLNOOZLYITDB-MRXNPFEDSA-N 490.486 2.385 0 1 JEAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 253634648 IEFYZYNWWLPCJV-XEZPLFJOSA-N 467.535 2.283 0 1 JEAF CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1O)[C@H]1O[C@H]1[C@](O)(CC(C)=O)[C@H]1O[C@H]12 299871260 YFJWRMZGLWVCSQ-JRGOBRSISA-N 477.598 2.316 0 1 JEAF CC1=C(C(=O)NS(=O)(=O)N(C)C)[C@@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1 1772617848 NWLBEIMMGBZVBF-QGZVFWFLSA-N 451.911 2.162 0 1 JEAF C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)C=C[C@H](C)C2=O)CO 1857627362 XMQYQZWCUZLFBV-AYYFIMEGSA-N 466.571 2.050 0 1 JEAF CC1(C)C[C@@H](NCc2ccc(CO)o2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 2356871099 XXGPSDMANOZJEN-HSWFVFMJSA-N 491.673 2.426 0 1 JEAF O=c1nc2n(c(O)c1[C@H](c1ccccc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 13477502 GSTAIHQKLFYJGY-CYBMUJFWSA-N 456.549 2.383 0 1 JEAF Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)ccc1Cl 13487240 QMMUJZDADCOXQQ-UHFFFAOYSA-N 469.914 2.465 0 1 JEAF CC(C)(Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 28135414 DBRAKQITJSFPLY-QHCPKHFHSA-N 452.599 2.443 0 1 JEAF COc1cc2ncn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)c2cc1OC 29548864 QAJQOQWGJWHQSS-MCMMXHMISA-N 457.437 2.432 0 1 JEAF C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CCO)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O 49802957 IJLBMUVBISGSKA-DHWVLYFLSA-N 482.658 2.355 0 1 JEAF COc1ccc(OC)c(Cn2cc(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1 84619099 BKDNTFTVUZYAFM-QFIPXVFZSA-N 456.453 2.344 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CC1 95731655 QHGLBWHFCGZTIC-PBFPGSCMSA-N 475.405 2.086 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(C(=O)c2cccnc2)CC1 95865685 ZVKUNCNGXHSLGY-JOCHJYFZSA-N 491.592 2.183 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(F)c2)O1)NCCc1ccncc1 95885490 XINMNOWMZQSCNC-JLLPCOHGSA-N 457.546 2.079 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Cc2ccccc2)O1)NC1Cc2ccccc2C1 95887788 JKLIXGQQXOXZKK-POTDNYQPSA-N 478.589 2.039 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2 95889232 HJQSVKALTDKVGX-LSWJPFSZSA-N 499.539 2.498 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cc(F)ccc3F)O[C@@H](CO)[C@@H]1O2 95900066 CWOPLPLLUJIGGS-HZKUWNQRSA-N 476.476 2.251 0 1 JEAF Cc1ccc(S(=O)(=O)NCCOc2cc(O)cc3oc(=O)c(N4CCN(C)CC4)c(C)c23)cc1 96914054 DFVZLNMENCJRCT-UHFFFAOYSA-N 487.578 2.225 0 1 JEAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(C[C@@H](O)[C@@]3(C)[C@H]1C2)OC4(C)C 100777511 UHBMKIHOBUKYRH-DRIANMHLSA-N 490.549 2.384 0 1 JEAF 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](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118913651 ZFFFJLDTCLJDHL-SNDQLXDBSA-N 496.641 2.304 0 1 JEAF in-man NC(N)=Nc1nc(-c2cccc(N3CCN(CCC(=O)O)CC3)c2)c2cc(Cl)ccc2n1 166391280 NRSNGUCMWIUYAN-UHFFFAOYSA-N 453.934 2.452 0 1 JEAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNS(C)(=O)=O)c1ccc(F)c(Cl)c1)CC2 169326170 VVFRSXHTWWXYBO-QGZVFWFLSA-N 484.985 2.448 0 1 JEAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc3ccccc3cc2[nH]1 587227591 YNDQKPVOOYUPMK-QYWGDWMGSA-N 494.596 2.209 0 1 JEAF CC(=CCC[C@H](C)CCO[C@@H]1C[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O)C(=O)O 2356371450 JYWKFVMKBAWNJP-DFNAGQMXSA-N 492.565 2.274 0 1 JEAF COc1cc([C@H]2[C@H](C(=O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 1900322 LRTCMZLGLNIMNX-MSOLQXFVSA-N 475.567 2.299 0 1 JEAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N3CCN(C4CCCCC4)CC3)C(C)C)ccc21 20231923 KJHGSXWQZHQEPF-DEOSSOPVSA-N 490.670 2.375 0 1 JEAF CN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)CC1 20415763 ZGHAGJTYBASREH-UHFFFAOYSA-N 472.593 2.153 0 1 JEAF O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 25982788 DESLCFYPPRPCGH-YRPNKDGESA-N 487.544 2.326 0 1 JEAF O=C(OC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@H](O)C1 45300698 XESVZGUPUFOGTH-YTQUADARSA-N 470.975 2.244 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)NC[C@@H]1C 95688226 XVLGMTQTOKWBDK-DCGLDWPTSA-N 467.510 2.084 0 1 JEAF CCCNC(=O)N1[C@@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1 95880131 FNWHVNLDFSRJGM-IQFVJIFQSA-N 494.592 2.276 0 1 JEAF CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccn1 95880746 QXEALQLXXXBUQP-ZMUKGBGYSA-N 490.535 2.380 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@H]1CO2 95888807 PGLLJCKXISNIGD-LSWJPFSZSA-N 481.549 2.359 0 1 JEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2 95892096 BBIRUGJCWYQATA-VCOUNFBDSA-N 489.617 2.057 0 1 JEAF CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 299873872 AKZAFYKBJAXGAD-BWAGFHJFSA-N 458.603 2.277 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C 473171463 XWWASDINVKNEND-XWFZLUIHSA-N 488.527 2.370 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc([C@H](N)N=O)cc4[nH]3)cccc12 586934615 HPVYRAKWUBRHEX-PGRDOPGGSA-N 495.565 2.401 0 1 JEAF C[C@H](CO)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 2356343905 WPKOZIBAIWHRJZ-XVXOCIAFSA-N 496.685 2.362 0 1 JEAF C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCCO2)nn1 96020700 XTTIFJJVNGVEFB-ZDUSSCGKSA-N 487.376 2.166 0 3 JEAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 15958269 CMOYGWHRDLUIQS-FYYLOGMGSA-N 462.550 2.088 0 1 JEAF biogenic Cc1ccc(-n2nc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(C)c3c2C)cc1 20563641 VAYLDWGWNHXGKU-UHFFFAOYSA-N 457.538 2.251 0 1 JEAF CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(S(C)(=O)=O)c(c34)C[C@H]21 29038658 GMKQEBJHYYKMGI-SFGWALBWSA-N 493.633 2.275 0 1 JEAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1 95900016 JJSXTJUGWADPGK-HLPIXKIESA-N 490.578 2.407 0 1 JEAF CO[C@@]12CC[C@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5 100578848 SILMEZJWWQTRJT-FCKZCNJWSA-N 464.562 2.484 0 1 JEAF CCC[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O 145927837 DCNHFHNFBDBZOO-WFASDCNBSA-N 493.513 2.393 0 1 JEAF O=C(N[C@@H](Cc1ccccc1)C(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccccc1 299807100 NJYPRSFKCDEKCF-HXWZHSPTSA-N 455.514 2.112 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)CO)OCC 299887569 ZBVWIGCJJJADOO-BHIYHBOVSA-N 462.524 2.316 0 1 JEAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccncc12 473228950 XHRYEFWOKGDMMO-WQVCFCJDSA-N 483.326 2.420 0 1 JEAF Cc1cnc2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 586933957 AAVWYUSZGXZTEE-QGZVFWFLSA-N 452.540 2.381 0 1 JEAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586939917 UEIXKDBIGNMDPA-ZDUSSCGKSA-N 490.567 2.145 0 1 JEAF O=C(Nc1ccccc1)[C@@H]1[C@@]2(NCCc3nc4ccccn4c32)c2ccccc2OS1(=O)=O 962985726 GGEQRKBJBKWANX-ISKFKSNPSA-N 460.515 2.453 0 1 JEAF C[C@@H]1N[C@H](CCCCCC[C@H](CO)CC[C@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@@H]1O 2356292067 DMPNPVRKYFACHV-FMLGWJCWSA-N 485.710 2.155 0 1 JEAF COCCc1nccc(C[C@@H]2[C@H](NCc3ccc(OC(F)(F)F)cc3)C[C@@H](O)[C@H]2CO)n1 2356317839 WDMKKRFSTSXIJE-VNTMZGSJSA-N 455.477 2.254 0 1 JEAF CC[C@@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2c1=O 4148034 FXZLNUPFFMYXDR-MELADBBJSA-N 454.618 2.348 0 1 JEAF COCCOC(=O)[C@]1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1 29560432 YHUUTNLKGCWYHR-XZRIDHLOSA-N 479.913 2.336 0 1 JEAF CC(=O)Oc1ccc2cc(O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2c1 40918977 XKDPKSMGPYXANL-ACESQOTJSA-N 460.435 2.295 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)CO)OCC 82209539 ZBVWIGCJJJADOO-UHOSZYNNSA-N 462.524 2.316 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)NC(C)C)[C@@H](C)CO2 95687993 VXRVFHCAZZOOIT-FIKGOQFSSA-N 478.590 2.196 0 1 JEAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169705985 QOVXPTCADXFNFV-ZEWLQOSNSA-N 469.504 2.316 0 1 JEAF CS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21 206905944 CKZJUYRQRNRQHH-UHFFFAOYSA-N 481.987 2.321 0 1 JEAF CC(C)Cn1c(=O)n(C)c(=O)c2nc([S@@](=O)CCCO)c(Cc3cccc4ccccc34)nc21 299836370 ZGRWOZPHPSCHQV-UMSFTDKQSA-N 480.590 2.380 0 1 JEAF CC(=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@@]1(O)[C@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@H](C)C2=O)[C@H](C)O 2356584586 KPOHXWINICIAQL-PSWGYEFZSA-N 480.598 2.439 0 1 JEAF Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2 13151230 ODCUCSJBRHGYIA-UMSFTDKQSA-N 487.578 2.359 0 3 JEAF C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccc(O)cc1)NC(=O)CC12CC3CC(CC(C3)C1)C2 15924635 FGWYHGRUABXVFP-KNZRYGBQSA-N 453.583 2.373 0 3 JEAF O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61902963 COJVLRIUQKWJDI-PLLDYVMSSA-N 484.452 2.082 0 3 JEAF CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 203472552 XWXVTBQKCWSVCF-DFBJGRDBSA-N 457.571 2.087 0 3 JEAF 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CC(=O)NCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 82141419 RWBOEOYSJDOMSN-UHFFFAOYSA-N 451.458 2.489 0 1 JEAF CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 82236851 BIZFZRYBIKPGTK-WOJBJXKFSA-N 497.061 2.329 0 1 JEAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2cnccn2)CC3)cc1 95578173 SJYDAILMGCNNFR-UHFFFAOYSA-N 460.542 2.474 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C 95691461 XITJMNWLTPOVPR-DGGJZMOXSA-N 495.580 2.472 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C 95693086 PQYPJTAQDSWLTB-MCFFVMPBSA-N 469.542 2.081 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(Cc2nccs2)CC1 95796419 OQMMFXWYPKHNCF-IBGZPJMESA-N 490.651 2.486 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1 95810384 VTXUSJLMEZRIOV-FIKGOQFSSA-N 476.553 2.106 0 1 JEAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 104638827 RWPCALOBXOVMQX-RLLQIKCJSA-N 450.576 2.310 0 1 JEAF CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@H](C(=O)Nc4ccc(O)cc4)C3)CC2)cc1 142466602 LQVWBVIQGBOMPY-FQEVSTJZSA-N 450.539 2.204 0 1 JEAF O=C(OCc1ccccc1)[C@@H]1/C(=C2\CO[C@@H](CI)C2)O[C@@H]2CC(=O)N12 205375661 GWGNBTHOPHGFDX-WJTCNOHISA-N 455.248 2.165 0 1 JEAF Cc1noc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)n1 220224294 HDPHLTKETPUHES-KRWDZBQOSA-N 475.461 2.351 0 1 JEAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@H](CC(C)C)C(=O)OCCO)CN1C 299847961 XBNVEMNAYVHHAF-QGZVFWFLSA-N 469.970 2.158 0 1 JEAF Nc1nc(O)c2c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c[nH]c2n1 299854970 ARIQPXNXGFKWNW-ZDUSSCGKSA-N 475.527 2.311 0 1 JEAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CNC4CCCCC4)[C@H]3[C@H](O)[C@]12C 299882325 PMALEXGFHDNFRI-PDWHJPCMSA-N 465.587 2.357 0 1 JEAF O=S(=O)(N=c1nc[nH]s1)c1cc(F)c(O[C@H]2OCCN[C@H]2c2ccc(Cl)nc2)cc1F 1857754560 XUXADYQVXIOPJZ-JKSUJKDBSA-N 489.913 2.153 0 1 JEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H](CCO)O[C@@](C)([C@H]2O)[C@@H]3OC(C)=O)c1C 2356737190 BGWGXDYEUGKXOF-JLZFXMLUSA-N 476.522 2.072 0 1 JEAF N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2n[nH]cc2C1 13488031 PNWAKRHNXBWAAE-DJKXOVBDSA-N 464.397 2.499 0 1 JEAF COC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1 14958959 ZQHMKVACPFIREI-IRLDBZIGSA-N 455.530 2.109 0 1 JEAF CC(C)CNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCC(C)C 40898877 DQFYHIKZUAWBIT-QGZVFWFLSA-N 476.437 2.421 0 1 JEAF CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1 43527430 BRMIVCAWTKKVIB-GIFXNVAJSA-N 462.642 2.410 0 1 JEAF biogenic CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)c1ncco1 84740530 XMAFRTLXCLTXJJ-FYQPLNBISA-N 472.542 2.060 0 1 JEAF COc1cc(OC)cc(-c2ccc3c(c2)[C@H](CC(=O)OC[C@@H]2CO2)C(C(=O)OC[C@H]2CO2)=C(N)O3)c1 95560383 YIOXJOBFDHDPDY-ZVDOUQERSA-N 497.500 2.291 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@@H](C)CO2 95689005 LMAOWKPBCKGOJC-IUKKYPGJSA-N 485.585 2.068 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95701330 GAGJBUIIYPNKBW-KGVIQGDOSA-N 479.643 2.043 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95726428 SOYLTLXLXPLIOT-WWMYMODYSA-N 486.656 2.304 0 1 JEAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95891510 YOTCKUMJWKXQMJ-LRQRDZAKSA-N 491.541 2.143 0 1 JEAF C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(F)cc4)cc3)CC2)NC(=O)NC1=O 96273621 QTGLBCRCOSPUMG-HSZRJFAPSA-N 491.541 2.176 0 1 JEAF Cc1cc(OCC2(C)COC2)nn2c(=N)n(CC(=O)c3cc(OCCO)cc(C(C)(C)C)c3)nc12 115496398 CNQDFGDQEDPUSU-UHFFFAOYSA-N 483.569 2.285 0 1 JEAF CC(C)[C@H]1NC(=O)[C@H](C)[C@@H](O)C[C@@H]([C@@H](C)CCCC[C@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 253665405 JKARYSQDCYPQGG-QGVNFLHTSA-N 454.608 2.008 0 1 JEAF COC(=O)[C@H](Cc1ccc(-n2nnc(-c3cccc4ccccc34)n2)cc1)N1C(=O)C=CC1=O 299851349 FMAWVLZJFNYMKG-NRFANRHFSA-N 453.458 2.492 0 1 JEAF COc1cccc(OC)c1[C@@]1(c2ccc(C)cn2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963221484 OFPCTOFUMCLBEG-XWXLMPLOSA-N 473.533 2.180 0 1 JEAF Cc1ccc([C@]2(C[C@H](C(=O)O)N3CCN(C)CC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963236180 SRMSNKRBOYRFEQ-OARDWFSCSA-N 488.588 2.476 0 1 JEAF C=C1C=CC(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@@H](C)CCCCCC)[C@@H](CCO)C(=O)N1 2356345359 ONGSLGFACDWAIV-PZOFRZDKSA-N 493.645 2.349 0 1 JEAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3ccc(F)c(Cl)c3)CN12)NCc1cccs1 2356818587 DUIHQWKEKFILPO-QMTMVMCOSA-N 478.977 2.308 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)OCc1ccccc1 61945698 DLYGSNKXPRYVCA-WOIUINJBSA-N 473.574 2.071 0 3 JEAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 787349 CJJBJPGXTRAGNM-VGOFRKELSA-N 484.984 2.183 0 1 JEAF O=C(O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O 13339564 VJLMRHSHSNLOGC-NOPZTHQXSA-N 456.403 2.207 0 1 JEAF in-vivo CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)C(C)C 13369885 DLKMHHMITXDUFJ-GGBSJPMNSA-N 497.636 2.326 0 1 JEAF biogenic COc1ccc(Cl)cc1C(=O)NCCc1ccc(OC)c(S(=O)(=O)NC(=O)N(C)C)c1 13558411 JVFKCXBOJXXPPY-UHFFFAOYSA-N 469.947 2.290 0 1 JEAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@H](OCCO)[C@H]23)OCO4)cc(OC)c1OC 26263729 FHIAMACNIVJPBW-ROUWEFBNSA-N 460.479 2.218 0 1 JEAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCNC(C)C)OCO3 26950802 ABRZXIMZMMEOSK-AREMUKBSSA-N 477.517 2.349 0 1 JEAF CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Sc4ccccc43)O2)c(=O)[nH]c1=O 29396065 XRSVPLTUJLPMIG-WAOWUJCRSA-N 479.558 2.160 0 1 JEAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198681 QCPSLIOEIRMPDS-FDFHNCONSA-N 461.603 2.068 0 1 JEAF CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](C)O)OCC 82220405 AHAGYLZQFGOWPR-BHIYHBOVSA-N 462.524 2.316 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95661105 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QUNAHVZEJZYYQA-RYRKJORJSA-N 464.526 2.092 0 1 JEAF C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1 1857642733 ILNDCUSHOUWBMI-QHCPKHFHSA-N 495.599 2.378 0 1 JEAF COc1cc(O)cc([C@@H]2Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)c1 2356415587 OZUNHAWIRUDPHS-OCFYOKIWSA-N 482.441 2.363 0 1 JEAF Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc(=O)n1Cc1ccc(S(C)(=O)=O)cc1 61908807 NNSJOUAMRVFXKA-UHFFFAOYSA-N 460.533 2.329 0 3 JEAF N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Cl)c2)c1 13913143 XWMBYGCYHWLPMQ-OAHLLOKOSA-N 452.298 2.361 0 1 JEAF COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5cc(C)c(C)cc5O4)CC3)nc(N)c2cc1OC 27651947 MNWJZXUINCGSBQ-QFIPXVFZSA-N 479.537 2.335 0 1 JEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O 36384924 VQODGRNSFPNSQE-UNQYRISGSA-N 472.446 2.013 0 1 JEAF O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3)N1CCOCC1 82200951 UWACYGGTYAEKMR-UHFFFAOYSA-N 475.549 2.049 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CC1 95731432 QHGLBWHFCGZTIC-OGHNNQOOSA-N 475.405 2.086 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(Cc2ccccc2)C1 95796110 BMVKYPLNEFCAAU-XMMPIXPASA-N 490.604 2.138 0 1 JEAF CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)NCc2ccccc2)c2ccco2)O[C@@H]2OC(C)(C)O[C@H]12 103296618 NPTDYXFORHCNAW-FZHKGVQDSA-N 459.499 2.131 0 1 JEAF Cc1ccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cn1 141991155 NYAQVVHPBDQDKL-XAAFQQQXSA-N 479.468 2.228 0 1 JEAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3[C@@H]4C(=O)C[C@@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 169292463 GKDLGHONOSJPAV-QJHLOFPWSA-N 453.583 2.444 0 1 JEAF COCCn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N(C)C)n1 169701654 ZFSKQOSPIISYBV-UHFFFAOYSA-N 450.503 2.290 0 1 JEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 586940337 MWLDZIHAUOTPDC-QHCPKHFHSA-N 496.637 2.265 0 1 JEAF O=C(CCc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)N1C[C@H](O)[C@@H](O)C1 1772610870 CZIIUBMPMGURTA-ROUUACIJSA-N 458.458 2.003 0 1 JEAF Cn1nc(C2=C(c3cn(CCCn4cncn4)c4ccccc34)C(=O)NC2=O)c2cccnc21 1857554098 FTYONMXGVZWIBN-UHFFFAOYSA-N 452.478 2.172 0 1 JEAF CC(=O)OCC1=CCC=C(Cl)CC[C@H]2C[C@@H](OC(=O)C[C@@H]1O)[C@@H]([C@H](O)C=C(C)CC(=O)O)O2 2356542749 DWBDRCLEXGDLHH-GRBVSQBPSA-N 486.945 2.385 0 1 JEAF CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@H](CCc2cc(OC)c(O)cc2CO)OC(C)=O)CC[C@H]1C 2356770085 WTYSBSHIXCFWAC-UGFIEOPBSA-N 479.618 2.305 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1cncnc1 61921737 WNERPPYZZDYLOU-QMTMVMCOSA-N 499.431 2.140 0 3 JEAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C)cc4)nn3C)nc2n(CCC)c1=O 13559752 HOGCLPARQOFEGN-UHFFFAOYSA-N 479.541 2.433 0 1 JEAF C[C@@]1(CCO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 36378984 MHRXJYCBHPYIQC-BLNDRYPYSA-N 482.614 2.227 0 1 JEAF CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cl 45253275 VWYLYBZWOXMNDA-BDHVOXNPSA-N 471.333 2.140 0 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490.420 2.191 0 1 JEAF COc1ccccc1CCN(C(=O)c1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1)[C@H]1CCNC1 28823672 ISWGUYYQOFWZJA-RPWUZVMVSA-N 464.610 2.439 0 1 JEAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1 43527505 DVHQAJKKJITADP-ZFGGDYGUSA-N 494.713 2.362 0 1 JEAF biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2cccs2)n1 82080916 LUIIFCZACBKSJJ-FQEVSTJZSA-N 498.605 2.209 0 1 JEAF CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H](CO)O2)nn1 95676375 DSJATXUDYPTXRQ-CAOCKLPOSA-N 499.637 2.284 0 1 JEAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1 96283135 ASZXUJWASJMAAI-UPVQGACJSA-N 490.560 2.387 0 1 JEAF COc1cc([C@@H]2[C@@H]3C[C@@H]([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)[C@@H]4[C@H]2CO[C@]4(O)C3=O)ccc1O 100773819 PGVCJDNRHYVFET-QEUSIDPTSA-N 468.458 2.100 0 1 JEAF endogenous,in-man O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H]3CCCO3)s2)s1)[C@@H]1CCCO1 169697736 WDURVZJQAQLJGH-RYUDHWBXSA-N 452.562 2.190 0 1 JEAF C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O 169701552 IIUXBHAJTPNCIR-KKSFZXQISA-N 492.532 2.281 0 1 JEAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 299875064 CKVHYZVERQEHJC-WWPVKYPJSA-N 489.613 2.366 0 1 JEAF COc1cc(Nc2ncc(F)c(=NC[C@@H]3CCCN(CC(F)F)C3)[nH]2)cc(-n2nnnc2C)c1 473135857 ULNUKRSRECXYBB-AWEZNQCLSA-N 477.495 2.463 0 1 JEAF C[C@H]1COCCN1c1nc(N2CCCC[C@H]2CO)nc2nc(-c3cccc(C(N)=O)c3)ccc12 473228742 BUOWDJVRNVKWND-LPHOPBHVSA-N 462.554 2.367 0 1 JEAF COc1ccc(Br)c2c1NC(=O)[C@@]21c2c3c(cc4c2OCCO4)CC(=O)N1CC3 963270873 RHYRXEZZQZEEGC-OAQYLSRUSA-N 457.280 2.365 0 1 JEAF Oc1nc(=NC[C@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1 1857593933 NCLUNRIHYLBNFH-SFHVURJKSA-N 467.476 2.444 0 1 JEAF CC(C)[C@@H]1N[C@@H]([C@@]2(C)C[C@H]3C(=O)N[C@@](C)(O2)c2nc4ccccc4c(=O)n23)N(c2ccccc2)C1=O 2356603127 YSCMNYAXBOTDDQ-VCBANNKYSA-N 487.560 2.406 0 1 JEAF COC(=O)[C@H]1O[C@H](Oc2ccccc2-c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356612243 ZNEYGYZTKQHGLH-BZDYCCQFSA-N 486.473 2.425 0 1 JEAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 61922716 KUCZJNRUIPQNPK-FVJLSDCUSA-N 455.559 2.415 0 3 JEAF C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 787091 XPJNVDUUSRWWEM-DYESRHJHSA-N 484.984 2.183 0 1 JEAF COc1ccc(/C=C/C(=O)NC[C@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)O)cc1OC 6004030 BRBMUUZATYIVGN-VJGTZAHGSA-N 484.505 2.133 0 1 JEAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)CCCN)CC2)CC1 13439983 NHRKOZUAELCOEV-UHFFFAOYSA-N 466.026 2.103 0 1 JEAF Cc1nc2ccc(N(C)[C@H](C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 13822831 XMXJHJPVLBGLTL-XCLFUZPHSA-N 466.494 2.477 0 1 JEAF CCOC(=O)[C@@H](C[C@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1 26377884 MTPDZKDGGLEBCC-YOEHRIQHSA-N 456.948 2.127 0 1 JEAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O 28111592 JOMMVUMCDVMUOS-FQLMCAECSA-N 493.548 2.250 0 1 JEAF in-vivo COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(C(N)=O)cc4)cc3)NC(=O)NC1=O)C2 58583993 AXGTZSDDXHRQLL-SANMLTNESA-N 470.485 2.152 0 1 JEAF C[C@]1(O)[C@](C)(O)[C@H](CO)O[C@](C)(Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@]1(C)O 95535564 VFZRHDGNCUQQSE-BDISVTLVSA-N 464.740 2.323 0 1 JEAF COC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)OCO2)OC(C)=O 95559767 YSQSGDCMNKOKRL-RXVVDRJESA-N 459.520 2.481 0 1 JEAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3c(C)noc3C)ccc2OC[C@H](C)NC[C@H]1C 95693625 LINNEEFEDHMFDS-CKNLXJGOSA-N 480.587 2.186 0 1 JEAF COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1 95905845 HZEWEHMDAQFUFP-ODOSVJCGSA-N 490.557 2.370 0 1 JEAF O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C2CCCC2)CC1 149145060 DARRMYXJIWEZSO-UHFFFAOYSA-N 467.545 2.333 0 1 JEAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2)o1 586922668 BGLPBOXAOYEQLL-UHFFFAOYSA-N 475.552 2.400 0 1 JEAF O=S(=O)(c1ccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2c1)N1CCOCC1 586994790 CQAKQHRFEQBZMB-QGZVFWFLSA-N 452.330 2.428 0 1 JEAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)Cn1[nH]nnc1=N 962990652 SGUFJNGSXQVCPM-HSZRJFAPSA-N 484.944 2.329 0 1 JEAF COC[C@H](N)[C@@H](C)Nc1nnc(C(N)=O)c(Nc2cc(-c3ccccc3)c3nn(C)cc3c2)n1 1772598972 VIEQVUDFRPJJDS-ACJLOTCBSA-N 461.530 2.042 0 1 JEAF COc1cc(COc2cnc(N)nc2N)ccc1OCCCNS(=O)(=O)c1ccc(C)cc1 13532515 HLQVBNCZKIUIKS-UHFFFAOYSA-N 473.555 2.284 0 1 JEAF CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H]1CCCO1 27328076 CZPUWGZBBOMJKE-ZCNNSNEGSA-N 461.559 2.087 0 1 JEAF O=C(c1cccnc1)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1 43062966 WRYJHOBTINUUEH-UHFFFAOYSA-N 489.517 2.167 0 1 JEAF CO[C@H](CN(C)Cc1nccs1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899157 HDBUQVYPKWOJFH-JTDSTZFVSA-N 459.609 2.437 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95899309 NXBFLPXEGKJXRA-AYEZKCMBSA-N 458.555 2.495 0 1 JEAF O=C(NCc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)NCc2ccc(C3=NCCN3)cc2)c1 103258072 KGGOIMPKJFXTNO-UHFFFAOYSA-N 480.572 2.246 0 1 JEAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@@H](O)[C@@H](CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C 169290422 UNBZAUBSKHTVIH-ABKCBVOESA-N 482.658 2.355 0 1 JEAF O=c1[nH]c(Cc2ccccc2-c2cnc(N3CCOCC3)nc2)nc2c1cnn2C1CCOCC1 169699877 FZMNPTFLDRULPV-UHFFFAOYSA-N 473.537 2.356 0 1 JEAF COc1cc([C@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)OCCO4)cc(OC)c1OC 198346532 QZKWJWJZWYRWMR-OAQYLSRUSA-N 455.463 2.239 0 1 JEAF OC[C@H]1O[C@@H](c2cc(Cc3ccc(N4CCC4)cc3)c(Cl)c3c2CCC3)[C@H](O)[C@@H](O)[C@@H]1O 206124601 RDWVONQAUVYENN-HFBCXCLPSA-N 459.970 2.145 0 1 JEAF COc1cc(=O)oc(/C=C\C=C\C=C/[C@@H]2O[C@]3(C)[C@@H](OC(C)=O)[C@@](C)(O[C@@H]3[C@@H](C)O)[C@H]2O)c1C 238785847 UKPVUEBWITXZRF-ATOYTFBUSA-N 476.522 2.071 0 1 JEAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(Cl)c(C)c2[nH]1 587226384 SVOFIUCEFCKCFG-TYILLQQXSA-N 493.008 2.018 0 1 JEAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](N)CCCNC(N)=O)[nH]c4c3)cc2)CC1 587259243 HUYLQFDJDHBSPZ-NRFANRHFSA-N 492.628 2.053 0 1 JEAF CN(CC(=O)N(C)[C@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@@H]1N)Cc1csc(-c2cccs2)n1 618013631 YPPXPHRUYDFXEC-UXHICEINSA-N 498.634 2.167 0 1 JEAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(Cc2ccccc2)n1 1772637342 OREGGUZAPXPJPL-QFIPXVFZSA-N 453.502 2.254 0 1 JEAF CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(=N)[nH]4)c3)cn2)CC1 1857566043 ONHOFZGORLNAAT-UHFFFAOYSA-N 457.922 2.067 0 1 JEAF CC[C@H](C)[C@H](C(=O)O[C@H](C(=O)N(C)[C@@H](C(=O)O)C(C)C)C(C)C)N(C)C(=O)[C@H](O)C(C)C 2356718413 VDOZOEVUMVAFKG-VHPHOLNESA-N 458.596 2.012 0 1 JEAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C2=O 61947787 JUSCCGIBXKCTTO-SQGPQFPESA-N 477.606 2.486 0 3 JEAF COC(=O)CNC(=O)c1sc2ncnc(N3CCN(c4ccccc4OC)CC3)c2c1C 2931170 RRMQGEUWLFCDPI-UHFFFAOYSA-N 455.540 2.238 0 1 JEAF CC(C)=CCC/C(C)=C\CC[C@H](C)CCO[P@@](=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 12494811 RHJMCOLWMXJOGE-KBCRXMPYSA-N 466.508 2.419 0 1 JEAF endogenous,in-man COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1 23154610 RTMFVFGGPFQUMG-COKJOHSESA-N 486.613 2.322 0 1 JEAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82236542 BJUHJZNIKBGADU-VKJFTORMSA-N 483.034 2.081 0 1 JEAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(C4(O)CCCC4)nn3)O[C@@H]2CO)cc1 95599483 IOFUPEOKLSXRDG-SLFFLAALSA-N 459.547 2.169 0 1 JEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)CN(C)C 95714404 AWGQNBHRTDJZPM-YDHSSHFGSA-N 493.670 2.433 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(C)(=O)=O 95855599 DBDHEQMRMVFWJH-JKSBSHDWSA-N 495.642 2.317 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(Cl)cc1 95886857 KLOUJDPVGPBPRV-CBPXPLCBSA-N 473.957 2.191 0 1 JEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1 95900239 ZUFBUKYSNNXFMC-YTAKYCMFSA-N 474.517 2.430 0 1 JEAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)Nc1ccc(F)cc1 95904287 DUTBUPNBCTUVJT-MISYRCLQSA-N 469.510 2.363 0 1 JEAF CN1CCN(c2ccc(Nc3nc4c(NC[C@@H]5CCCN5S(C)(=O)=O)cccn4n3)cc2)CC1 142911259 SOKIHLFCLQOZGZ-FQEVSTJZSA-N 484.630 2.061 0 1 JEAF Cn1cc([C@]2(C(F)F)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cn1 963687891 PLIKMGRFRAJUPM-MZLICYQSSA-N 470.476 2.042 0 1 JEAF CS(=O)(=O)C[C@@H](NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1 1772614194 KCKMSWQMOOGRQJ-CQSZACIVSA-N 458.418 2.234 0 1 JEAF NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1 1857752218 IFFWROHSTWSEMR-HSZRJFAPSA-N 477.586 2.472 0 1 JEAF C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356389430 UZMSBSHNTQAMIG-MHTRDKBFSA-N 480.686 2.490 0 1 JEAF CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)Cc1nccn1C 61904268 PALSOUFAWZSLMO-UHFFFAOYSA-N 475.553 2.458 0 3 JEAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1 15954412 BNSYMYAJEYRTLS-FOIQADDNSA-N 486.569 2.432 0 1 JEAF biogenic CCOC(=O)c1c[nH]c2ccc([C@]3(CCC(=O)N[C@H](C)CC)CCC(=O)NC3=O)cc2c1=O 28254289 WDIZBOBNRXIRBQ-SHACYNPGSA-N 455.511 2.074 0 1 JEAF CCCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12 34637511 HIASMWINOBPTSS-ZDUSSCGKSA-N 472.527 2.274 0 1 JEAF CSc1ccc(CN[C@@H]2CCNC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 40975430 RZNILJFESMQPTO-WOJBJXKFSA-N 495.571 2.376 0 1 JEAF O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H]1CC(Br)=NO1)Oc1ccncc1 70460291 BXESYUOCICOTEJ-CVEARBPZSA-N 463.288 2.100 0 1 JEAF CN1CCc2nc(C(=O)NC[C@@H](CC(=O)O)NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 71316340 MBXYCGUSMVLQGG-CYBMUJFWSA-N 475.958 2.269 0 1 JEAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C 82166746 PSNCQKGMXWSJBM-VXKWHMMOSA-N 458.603 2.421 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CNC(=O)OCc2ccccc2)C1 82200311 VUWIRUWDTKSPHO-YSFYHYPLSA-N 475.586 2.119 0 1 JEAF COC(=O)c1nc(-c2cn(Cc3ccc4ccccc4c3)nn2)n(COCCOC(C)=O)n1 95558346 CVQCVFRNQZOTJV-UHFFFAOYSA-N 450.455 2.062 0 1 JEAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1 95675413 NLJLXKOEVYKMMF-SESVDKBCSA-N 450.532 2.141 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO 95677546 OLUPXTRBOWIZHH-ILZDJORESA-N 459.547 2.169 0 1 JEAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95680973 UZIFITQVLPAXSK-JLHGSKIFSA-N 483.569 2.472 0 1 JEAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCOCC5)CC(=O)N4[C@H]3CO)cc2)c1 95871538 VBVPPYGZVSHMHA-CUYJMHBOSA-N 450.535 2.286 0 1 JEAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(S(C)(=O)=O)CCCCN4[C@H]3CO)cc2)cc1 95873827 OPFXHEDTRMUVPF-SGNDLWITSA-N 471.623 2.240 0 1 JEAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 95889391 ZOKLSBZNLRTKHM-ZJBJCVSYSA-N 481.505 2.184 0 1 JEAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)c1ccccc1F 95906097 HUQMVEFBXODVNG-BEVDRBHNSA-N 470.950 2.486 0 1 JEAF NCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)n3)c2)cn1 101503581 PEBCLSVMZAXFNO-CCLXTHROSA-N 473.581 2.217 0 1 JEAF O=C(O)CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccccc2)[C@H]31 102825144 PCRXCXDOLDOGCK-YFTZPGNNSA-N 456.545 2.384 0 1 JEAF O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(O)c1)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(c4cccc(O)c4)C(=O)[C@@H]3[C@H]12 195425565 QFYHQOVFUCVDIL-IQPYEDJSSA-N 456.454 2.071 0 1 JEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCS3)cc1 206067055 CSWFHXKWDHSJHD-RQXATKFSSA-N 452.956 2.103 0 1 JEAF CC(C)Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206070574 NKZOKHULXYHJDG-YVTYUBGGSA-N 464.942 2.168 0 1 JEAF O=c1cc(N2C[C@@H]3CC[C@H](C2)O3)nc2n1CC[C@@H](C(F)(F)F)N2C[C@@H](O)c1ccccc1 210839387 ZIOJSPKQRRONPB-XDNAFOTISA-N 450.461 2.486 0 1 JEAF CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@@H](c2c(O)c(C3[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cn(C)c2=O)CC=C1C 238765616 UTZTYDYZCJIRLN-WFFMNNCCSA-N 491.625 2.427 0 1 JEAF CCOC(=O)[C@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772637867 CFQAJXXTBWCOMR-GDBMZVCRSA-N 484.582 2.391 0 1 JEAF Cc1cc(NC[C@H](CC(=O)O)c2nnc(S)n2-c2ccccc2)cc(C)c1S(N)(=O)=O 1857564833 CBKZLFQUWVHQPM-AWEZNQCLSA-N 461.569 2.491 0 1 JEAF Cc1cc(Br)c(O[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@H](O)[C@H]2O)c2c1CCC2 2356312223 JRRDVAMJWQZAAD-IYWMVGAKSA-N 495.414 2.062 0 1 JEAF CCNC(=O)N(C)c1c(CC)nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn12 61908644 ADYRDWXXUBOPMS-UHFFFAOYSA-N 452.515 2.254 0 3 JEAF Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 2601861 VAGHJBAUEUJKIR-ZIAGYGMSSA-N 452.602 2.055 0 1 JEAF C[C@H]1CCCN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5CCC[C@H](C)C5)C4=O)cc3)C2=O)C1 8412139 QOXWYWZVSKCHRI-YHDSQAASSA-N 466.582 2.414 0 1 JEAF CC(C)N(CCCN)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 14950051 CFYBGTVIIKYBIO-KKSFZXQISA-N 495.045 2.347 0 1 JEAF CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976282 QLFFWDQEWFNAKS-GIVPXCGWSA-N 492.513 2.159 0 1 JEAF Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 26834533 JLCLWKXSKWZVJB-FQEVSTJZSA-N 484.484 2.255 0 1 JEAF COC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1 35985390 NPPOKWMMVGLMKT-UHFFFAOYSA-N 479.367 2.457 0 1 JEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)c2ccccn2)CC1 95793803 NWYPSYIBORMUCL-NRFANRHFSA-N 498.605 2.065 0 1 JEAF N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 100988853 KNNVYJYRCBIUSI-WVZRYYJFSA-N 467.485 2.320 0 1 JEAF CC(C)[C@H]1CN(C[C@H](O)CO)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1 116189478 RBXJMCIZNKMHJM-AZUAARDMSA-N 461.526 2.406 0 1 JEAF COc1cc2nc(N3CCN(C(=O)C[C@@H](N)c4ccc(F)cc4)CC3)nc(N)c2c(F)c1OC 210869362 CBMMOFVXJUEGPI-OAHLLOKOSA-N 472.496 2.246 0 1 JEAF C[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@H](CCC(=O)O)C(=O)CC[C@@]21C 238752501 RAWNWCYNFNDOCX-YEHGYPOESA-N 452.548 2.114 0 1 JEAF COC(=O)[C@@]12[C@H]3[C@@H]4[C@@]5(C(=O)OC)[C@H]([C@H]1[C@@]35C(=O)N(C(C)C)C(C)C)[C@]42C(=O)N(C(C)C)C(C)C 254080453 VROYESPOQMBPCW-SRFHKHEHSA-N 474.598 2.102 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c(N)ncnc4[nH]3)cccc12 586944770 ZHAVJLJMOOXRQB-INIZCTEOSA-N 468.587 2.303 0 1 JEAF COc1ccc(Cc2nc3ccc(OCCN(C)C)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956993 ODIDSJSNBYAZHI-UHFFFAOYSA-N 474.583 2.124 0 1 JEAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@H]1C 2356565191 RNADGXHRZMPKTC-FFNFKMKTSA-N 472.575 2.047 0 1 JEAF N[C@H](CS[C@@](c1ccc(F)cc1)([C@H](O)n1cncn1)[C@H](O)c1ccccc1Cl)C(=O)O 2356819794 FFDPUOKMKYPWSA-IZBJGVDFSA-N 466.922 2.336 0 1 JEAF CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(oc(=O)c3ccccc32)c1C)C(=O)O 33786578 FLVKNLJMPJFGOU-YEJXKQKISA-N 454.479 2.365 0 1 JEAF biogenic Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O 38381615 XWJUDXXALXRTIE-SFHVURJKSA-N 469.925 2.447 0 1 JEAF COCCOc1ccc([C@H]2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC)cc2)cc1 45286004 KASKTMSKBZKXPD-OAQYLSRUSA-N 463.556 2.206 0 1 JEAF CC(C)OC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1 45356620 POVKKEIVZPMORZ-NRFANRHFSA-N 482.537 2.401 0 1 JEAF N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Nc1ccccc1OCC(=O)O)Cc1cc(F)c(F)cc1F 45495368 PKFRHWNGVNEUOF-FZKQIMNGSA-N 478.427 2.053 0 1 JEAF CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccccc4)nc(N4CCOCC4)c3s2)CC1 49035667 SQTKRVQOAMDAGJ-UHFFFAOYSA-N 473.624 2.272 0 1 JEAF CS(=O)(=O)CCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 71316201 GQLMLWYYGKIBSM-UHFFFAOYSA-N 480.493 2.498 0 1 JEAF O=C1CCCN1CCn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82224090 ZLEPMVHXPCWSRD-NRFANRHFSA-N 459.550 2.281 0 1 JEAF COCCc1cc(CC[C@]2(C)Oc3cc4oc(CO)cc(=O)c4c(O)c3C[C@H]2O)ccc1N 85593549 MBMBOIYKOVJDJR-RDGATRHJSA-N 455.507 2.449 0 1 JEAF biogenic,in-vitro Cc1ncn(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1 95593153 FGKRGQKZFGYDEW-OAHLLOKOSA-N 457.494 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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N1C[C@@H](CNC(=O)Nc2ccccc2)NC1=O)C(=O)O 73196869 OCOSTTUFJZKZQN-QYZOEREBSA-N 461.563 2.232 0 1 JEAF COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143888 PLWJDIVCUPTYPW-HNNXBMFYSA-N 469.542 2.107 0 1 JEAF COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCO)cc1OC 82192871 VCDJPQJPSYTENU-VQIMIIECSA-N 462.930 2.266 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 95687815 VTYBWLJANUQHAH-NPPFBWRTSA-N 476.618 2.319 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C 95690345 OGUHNRNBJHRPNW-STSQHVNTSA-N 488.629 2.319 0 1 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95859979 NEXLFLQFCDOFIH-VWKPWSFCSA-N 460.575 2.305 0 1 JEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C(=O)c1ccccn1 95880747 QXEALQLXXXBUQP-JFTIXFDTSA-N 490.535 2.380 0 1 JEAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO)c1ccc(Cl)cc1 95905274 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0 3 JEAF N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 13650518 CDERNOZMHFQZMP-IERDGZPVSA-N 478.524 2.439 0 1 JEAF COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)cs4)C3=O)cc2c1 13800300 AVFUAEDDAJCFDH-IBGZPJMESA-N 458.565 2.273 0 1 JEAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCO 82214177 PLFSVNASPWTCFV-IEIJKENGSA-N 468.550 2.402 0 1 JEAF Cc1cccc2c1NC(=O)CN([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O 82236143 CVZZZQVDJOHFSO-OFNKIYASSA-N 478.593 2.400 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2 95900364 HQMAMEQBJJAPDJ-HMMJVGNDSA-N 466.534 2.241 0 1 JEAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(C4(O)CCCC4)nn3)O[C@H]2CO)cc1 95906878 IOFUPEOKLSXRDG-ZCNNSNEGSA-N 459.547 2.169 0 1 JEAF CS(=O)(=O)c1cncc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)c1 221396796 CBMMJMKMXIBUOH-OAHLLOKOSA-N 454.556 2.262 0 1 JEAF Cn1cnc(S(=O)(=O)N2C[C@H](C3OCCCO3)[C@@H](Nc3cccc(OC(F)(F)F)c3)C2)c1 225875750 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FFDPUOKMKYPWSA-HNBVOPMISA-N 466.922 2.336 0 1 JEAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CC(C)C)C(=O)N2 756077 OMFIIVSXQHDAKM-FGZHOGPDSA-N 458.603 2.277 0 1 JEAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCOCCO 4296823 YXPSWYPNLBMJSR-GMAHTHKFSA-N 458.511 2.319 0 1 JEAF CN(C(=O)[C@@H]1CCc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 28530453 YBAZUMJZTZPERU-XJUOHMSHSA-N 473.595 2.018 0 1 JEAF Cn1nc2c(c1CC(=O)Nc1nc(-c3ccc(C(F)(F)F)c(F)c3)cs1)c(=O)n(C)c(=O)n2C 68246492 URFBKMSDRKBRGT-UHFFFAOYSA-N 496.446 2.433 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95688785 OXKAOHVNWAVCBO-ZMPRRUGASA-N 469.542 2.081 0 1 JEAF COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCCCC4)CC[C@H]32)cc1 95887083 LFKOFJMZKCAIMA-PDGJWGCVSA-N 461.559 2.239 0 1 JEAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 95888315 GCVJMBVCMDLCBU-UZKOGDIHSA-N 473.570 2.349 0 1 JEAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@H](OC(C)=O)C[C@@]3(O)[C@@H](O)C4=C(C)C(=O)O[C@@H]4C[C@H]32)C1(C)C 143267915 GHBFEIMHLNNJRP-XKONLSHYSA-N 450.528 2.050 0 1 JEAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCN(C(C)=O)CC1)O2 299881095 NJQLXWWHRMMTMX-TUNNFDKTSA-N 459.587 2.161 0 1 JEAF COC(=O)c1cc2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2cc1OC 586962174 VHVSHNIODADDJP-UHFFFAOYSA-N 498.517 2.300 0 1 JEAF CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356855715 RSMNMSUUCLZHIS-MZKRTTBSSA-N 455.676 2.363 0 1 JEAF CN(C)C[C@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1 34285242 GBRORGYPYNNDGL-IBGZPJMESA-N 490.568 2.068 0 1 JEAF in-vitro C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4c(c3)C(=O)NC4)nc2n1 59258968 VTQVVWDFBZSCLC-HOTGVXAUSA-N 460.538 2.385 0 1 JEAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82198651 OEOPGHDPUDUSKY-IHPCNDPISA-N 450.576 2.310 0 1 JEAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C 82237150 RYPVFXYOZMOFDL-QWFCFKBJSA-N 476.643 2.045 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C 95690348 OGUHNRNBJHRPNW-PNCHPQGNSA-N 488.629 2.319 0 1 JEAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95833639 LUEPMRNQGZCFGP-VTJXTGGHSA-N 470.526 2.499 0 1 JEAF CN(C)CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CCCCC1 95879334 ZVXDCZQAZNKFQX-AAOIWRJWSA-N 496.652 2.164 0 1 JEAF O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCN(C[C@@H](O)c2cc3c(cn2)OCS3)CC1 138298355 SNTLNXLEMNIQBQ-VQIMIIECSA-N 468.554 2.426 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(OC(F)(F)F)cc4)nc23)N1 205019559 JSAQXKANKRCVJR-AUWJEWJLSA-N 474.403 2.390 0 1 JEAF CN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccccc1 210885938 KXBYSHSCARQVBC-QGZVFWFLSA-N 468.533 2.368 0 1 JEAF CC(=O)OCC1=CO[C@@H](OC(=O)C=C(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1 238779041 VMTADHGOTORRMR-STCFVSJZSA-N 478.494 2.268 0 1 JEAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc5c(cc4[nH]3)OCCO5)c2c1)N1CCOCC1 586958062 FWWQHRWEMVADNG-UHFFFAOYSA-N 468.491 2.276 0 1 JEAF CCOc1ccc(Br)cc1S(=O)(=O)N(C)C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1 618012871 AGPGHTBWMOEVTM-CPUCHLNUSA-N 460.394 2.073 0 1 JEAF CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2CCCN2)cc(S(C)(=O)=O)n1 1772576501 CNZLAHITQXPOEJ-VHTOSUDKSA-N 474.627 2.150 0 1 JEAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccc3ccccc3c2Br)[C@@H](O)[C@H](O)C1)C(N)=O 2356318788 ZBTUWMIAZPMVLR-NZGUISNBSA-N 491.382 2.418 0 1 JEAF CC(C)[C@@H]1N[C@H]([C@@]2(C)C[C@H]3C(=O)N[C@@](C)(O2)c2nc4ccccc4c(=O)n23)N(c2ccccc2)C1=O 2356603124 YSCMNYAXBOTDDQ-KSPVVQDASA-N 487.560 2.406 0 1 JEAF O=C(NCc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]12 2356861939 UVJIWMSBBCXLSV-ZRSRNVLSSA-N 465.497 2.195 0 1 JEAF COc1ccc(CN2C(=O)CC[C@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC 95567456 ZANNCMKMDAPIFK-HSZRJFAPSA-N 451.483 2.489 0 3 JEAF COC(=O)[C@H]1CN(Cc2ccc(C)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 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COc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1 15958279 RCAVVTTVAJETSK-FCHUYYIVSA-N 460.619 2.064 0 1 JEAF biogenic CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc3nc[nH]c3cc2c(=O)[nH]1 21290010 OJQQFXIVAUZCJB-UHFFFAOYSA-N 482.566 2.191 0 1 JEAF O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3S(=O)(=O)Cc3cccnc32)CC1 26567072 SRBMUYJSJQBQGB-XMMPIXPASA-N 498.992 2.132 0 1 JEAF CCNCCCCNC[C@H]1C[C@H]1CNCCCCNC[C@@H]1C[C@H]1CNCCCCNCC 27523111 ZABSGYSVDMBLTO-QYOOZWMWSA-N 452.776 2.177 0 1 JEAF NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1 28364721 FELNGFWPAGPNQN-UHFFFAOYSA-N 493.994 2.363 0 1 JEAF C[C@@H](Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12 33989947 PBMNUBNNIXBAIC-YJBOKZPZSA-N 477.521 2.103 0 1 JEAF CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1 40976396 YVXMJXGRTMHZBR-FIXSFTCYSA-N 496.652 2.255 0 1 JEAF COCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209657 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COc1ccccc1[C@@H]1NCCO[C@H]1Oc1cc(F)c(S(=O)(=O)N=c2nc[nH]s2)cc1F 1857647666 SBDKQPIIGWPUDN-ROUUACIJSA-N 484.506 2.114 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@H](C)O)[C@@]12C 2356611850 LXXJVCCIUJYECX-BPTYNJNDSA-N 464.599 2.140 0 1 JEAF CC(C)c1ccc(OCCNC(=O)[C@H](CC(=O)O)NC(=O)CCCOc2ccc(C(=N)N)cc2)cc1 26499902 IREUYVPGBWRBOQ-QFIPXVFZSA-N 498.580 2.408 0 1 JEAF CC[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NCCC(C)C)C(C)C 26505177 UKUNJMCKBATEQU-YPSHPOCOSA-N 498.709 2.122 0 1 JEAF CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C 26508888 SMVMSLPPAGGLDL-TWRVUUBYSA-N 485.666 2.159 0 1 JEAF S=C(NCCN1CCOCC1)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1 43527165 MGOYJTQYRXBMFM-KWXIBIRDSA-N 499.769 2.448 0 1 JEAF biogenic Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(=O)O)cn4)cc[nH]c3=O)nc12 49067219 WIQIURXOZWYNQC-UHFFFAOYSA-N 463.498 2.070 0 1 JEAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](O)[C@@H](CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C 169290420 UNBZAUBSKHTVIH-XTWFKZAKSA-N 482.658 2.355 0 1 JEAF C[C@H](CC[C@@H](O)[C@H](O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356321129 PYLPANOYZCSFOX-MRSAJNBUSA-N 454.648 2.078 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@H](O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]21 2356485569 LKZYCDXHJKTMOP-ZKCVODJQSA-N 464.511 2.007 0 1 JEAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)Nc3ccccc3)CN12)NCc1ccc(F)cc1 2356861095 UFHLVQNOSUPQAZ-PWRODBHTSA-N 469.586 2.150 0 1 JEAF O=C(Nc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@H]12 2356867084 VRKYRRRJBAVGJM-ILOCAZANSA-N 467.469 2.397 0 1 JEAF OCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 61905783 HEMNNAYRQDPJAZ-FCHUYYIVSA-N 460.538 2.289 0 3 JEAF Cn1c(=O)c2c(ncn2CCCN2CCN(CCCSc3ccc(Cl)cc3)CC2)n(C)c1=O 27719880 LUAJOLYVQKEZNV-UHFFFAOYSA-N 491.061 2.277 0 1 JEAF CCCCCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271950 OWQWQBMVZOWMLP-LEQAXHDMSA-N 469.542 2.106 0 1 JEAF O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@@H]([C@H](O)CO)CCn1cc2c2c(F)cccc21 40764356 OXTPMQUSFXXOCZ-FGZHOGPDSA-N 489.503 2.444 0 1 JEAF C/C(=C\[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@H](O)[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)O 40860012 QTYVQIYUKUCZQS-RRBANBJBSA-N 493.597 2.057 0 1 JEAF CS(=O)(=O)c1ccc(CN(C(=O)C2CCOCC2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1 84722827 ZYKRPULULGFOKH-UHFFFAOYSA-N 459.503 2.369 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C 95680378 DDVNYURUVGAPIL-HKARXFIJSA-N 495.580 2.472 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C 95688042 BPPTWRCUANEQBI-KGVIQGDOSA-N 491.633 2.111 0 1 JEAF CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCCN(C)C)[C@H](c3ccc(O)cc3)N2C1=O 95784411 MGUXATLJKLNBOK-MLCQCVOFSA-N 472.630 2.433 0 1 JEAF CCOC(=O)N1CCC(/N=c2/c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(O)c2=O)CC1 101508663 XBKXFURLKOKRFU-IMRQLAEWSA-N 480.487 2.495 0 1 JEAF Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cnc(N)nc3)n(-c3ccccc3)c(=O)c12 208947059 VQWQZPAHKOHXCV-AWEZNQCLSA-N 454.498 2.378 0 1 JEAF C[C@@]1(C(=O)O)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCC2=C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)C[C@]21C 255273483 VPLIHHCMVQWGQZ-FYBFDJTPSA-N 494.625 2.225 0 1 JEAF [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c(F)cc1F 473179667 ZJPVWBVSAYVRHR-DMPWYTOCSA-N 492.490 2.200 0 1 JEAF CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@]2(C)O)[C@@H](O)[C@@H]1C 2356803544 XFJJCEQZRHMMLV-CNVIJZSCSA-N 470.603 2.449 0 1 JEAF C[C@@H]1N[C@H](CC[C@H](CCCO)CCCCCC[C@H](O)CC(=O)O)[C@@H](N2CC=NC2)C[C@H]1O 2356863768 USTHBPYLAYSATO-PPMYUTJDSA-N 455.640 2.155 0 1 JEAF O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 95601991 GUCHKPJUVGXNRR-OYTPZHDJSA-N 491.500 2.122 0 3 JEAF CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1 14947281 WSQQNURYWZYILE-AJSBUHFISA-N 486.590 2.323 0 1 JEAF COc1ccc(CCNC(=O)[C@H](CC(=O)O)NS(=O)(=O)c2ccc3ccccc3c2)cc1 29316538 QAGVJKVVMWPKKF-NRFANRHFSA-N 456.520 2.329 0 1 JEAF COCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccco1 43553361 GBUYYLGNNXWQNT-RTDUUKPLSA-N 491.610 2.443 0 1 JEAF biogenic CC(C)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN1CCNCC1 82082473 VLZGMXVNHWSORQ-FQEVSTJZSA-N 475.615 2.106 0 1 JEAF COCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95711328 GWIXTHCSKGXARS-NJNPRVFISA-N 455.555 2.382 0 1 JEAF Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)Nc4ccccc4)CC[C@@H]32)c1 95884875 IZGBOKZQZZVMHV-YXPKMTABSA-N 474.579 2.322 0 1 JEAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO 95904648 OIICTUIHCYAAOE-QXAKKESOSA-N 469.510 2.363 0 1 JEAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(C[C@@H](O)[C@@]3(C)[C@@H]1C2)OC4(C)C 100777507 UHBMKIHOBUKYRH-CLKMZLMASA-N 490.549 2.384 0 1 JEAF endogenous,in-man O=C(NC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1)c1cscn1 140054893 FQLLEDDDPWHMBX-UHFFFAOYSA-N 496.568 2.349 0 1 JEAF CC(=O)c1nc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)co1 168373075 OSKBTEQVMQGPRG-PLACYPQZSA-N 454.571 2.314 0 1 JEAF CNc1nc2cc(F)ccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21 218271791 NZINDMGSDJCZPB-AWEZNQCLSA-N 488.545 2.018 0 1 JEAF C[C@H]1CN(c2nc(-c3cnc(N)cc3C(F)(F)F)nc(N3C[C@H]4C[C@@H]3CO4)n2)C[C@@H](C)O1 221383188 PRFUBVAPBKCZQB-YVECIDJPSA-N 451.453 2.126 0 1 JEAF C[C@@H](O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 255212041 GHPOHJMUQUXULM-ZMJZNPPXSA-N 480.642 2.274 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c[nH]c(=N)[nH]c-4n3)cccc12 586944387 UUFCNTPVMJVXJV-INIZCTEOSA-N 468.587 2.085 0 1 JEAF Cc1ccc(OC2CCN(C(=O)C3CCN(c4cc(N5CCOCC5)ncn4)CC3)CC2)nc1 1857620854 TUZNSQSWMGDXAP-UHFFFAOYSA-N 466.586 2.303 0 1 JEAF CC[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@@H]1C(=O)NC(=C(C)C)c2nc3ccccc3c(=O)n21 2356355275 DLUMNMLJWXNQCA-KQPNXTPJSA-N 485.544 2.151 0 1 JEAF CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)[C@H](O)C(=O)[C@@H]1[C@](C)(COC(C)=O)[C@@H](O)CC[C@]12C 2356600900 DCCJAEMIFRHXRF-PECJHDLZSA-N 454.560 2.174 0 1 JEAF C[C@@H](C=CC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356871258 XZDJHXFLHVJPMG-SNJVFYMGSA-N 463.615 2.341 0 1 JEAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2SC1 26503865 MVTLZXXLOPCHHR-AZUAARDMSA-N 463.508 2.051 0 1 JEAF CC[C@@H](C)[C@H]1NC(=O)[C@H](C)[C@H](O)C[C@H]([C@@H](C)CCCC[C@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 58522475 QOCRZHBXYGQZJC-XQWCVEQASA-N 468.635 2.398 0 1 JEAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)CN1CCOCC1)[C@H](CO)N2C 95878656 OXMSRAULPZXQDR-UVWWXKGLSA-N 451.567 2.395 0 1 JEAF C[C@H]1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=O)n1C 147038845 OUCCLWCTRLVVIS-LBPRGKRZSA-N 465.323 2.039 0 1 JEAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299876571 FXRLQBVNCFQLIE-NYSBEXSLSA-N 466.450 2.200 0 1 JEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 586940470 SUZIVOFAYZQWGH-QHCPKHFHSA-N 497.621 2.346 0 1 JEAF COc1cc(C[C@H](CCO)[C@@H](C[C@H](O)CCc2cc(OC)c(O)c(OC)c2)OCO)ccc1O 2356722709 OESBHDYYSAWQHQ-QKNQBKEWSA-N 480.554 2.384 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@@H]1O2 61922818 XXGMCPLWTXDZMN-OFYLTFBOSA-N 458.486 2.112 0 3 JEAF Nc1nc(N2CCN3C[C@@H](CNCc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585865 WMQUITKHVXQQNT-QAPCUYQASA-N 495.538 2.330 0 1 JEAF O=C(N[C@H]1CNC[C@@H]1OC(=O)c1ccc(-c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1 26577956 LYJAOWGZSUOFJC-FPOVZHCZSA-N 462.458 2.390 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C 82237218 WXOFPYRYSQBHQK-VQTJNVASSA-N 464.994 2.376 0 1 JEAF CO[C@]12CC[C@@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 89464655 SILMEZJWWQTRJT-OGLGYENXSA-N 464.562 2.484 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 95680887 KYIUHHLDBYMVBC-JKSBSHDWSA-N 483.569 2.472 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)CC1CCOCC1 95699971 CWMFTVODVDRRIA-KHYOSLBOSA-N 470.408 2.423 0 1 JEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CCN(CCO)CC4)cc(Nc4cccc(Cl)c4)nc23)N1 117823128 HPPUSHYQBOAMHB-ZDLGFXPLSA-N 496.959 2.175 0 1 JEAF N#Cc1ccc(OCCCN2C[C@@H]3CN(CCCNS(=O)(=O)Cc4ccccc4)C[C@H](C2)O3)cc1 142681574 CIICAQIUYRLOEX-WMPKNSHKSA-N 498.649 2.222 0 1 JEAF CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCOCC1 218118862 DPGRLMCPNILHCM-OAHLLOKOSA-N 470.551 2.273 0 1 JEAF CCCCCC[C@@H](O)/C=C\C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@](C)(O)[C@@H](O)[C@@H]1C 238756697 RNADGXHRZMPKTC-FNIRVNSXSA-N 472.575 2.047 0 1 JEAF OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1 299835646 MGIKPOPLRLHKKL-MYDTUXCISA-N 451.510 2.045 0 1 JEAF CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NCCCF 473169310 NFJFPZUONVAFNS-UHFFFAOYSA-N 450.555 2.470 0 1 JEAF O=C(Nc1nn[nH]n1)[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21 621478210 HRYBICGLAWEIFK-HNNXBMFYSA-N 452.418 2.145 0 1 JEAF [C-]#[N+]c1ccc(S(=O)(=O)N2CC[C@@H]3CN(C[C@H](O)c4ccc5c(c4)COC5=O)C[C@H]32)cc1 1772655531 KODXHNMDXQPYNM-HVETUWLQSA-N 453.520 2.336 0 1 JEAF S=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1)Nc1ccccc1 2356388225 XEKISICUZGMENQ-KCZVDYSFSA-N 451.644 2.296 0 1 JEAF C[C@H](CC[C@H]1C[C@H]1CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356690035 JTUYNKPRHAYAEY-IMEXZZBNSA-N 466.659 2.078 0 1 JEAF CCOC(=O)N1CCN(C(=O)C2=CC3=N[C@H](c4ccc5c(c4)OCO5)C[C@@H](C(F)(F)F)N3N2)CC1 100494085 KWFRUBFMEZIWLF-KSSFIOAISA-N 495.458 2.194 0 3 JEAF COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2C)cc1 755948 NXBUGNUAILXUQA-YADARESESA-N 494.592 2.285 0 1 JEAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]12 28759774 RRYSZHFLILWJHG-HFNQUKSGSA-N 455.507 2.192 0 1 JEAF COC(=O)[C@H](Cc1ccccc1)N1CCCO[P@@]1(=O)COCCn1cnc2c(N)ncnc21 45253465 KDBQPTGAKGEJPG-GTOJURISSA-N 474.458 2.082 0 1 JEAF OC[C@H]1O[C@H](n2cnc3c(NC4CCCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O 48998756 SDLNQOFCPYOYLC-FLTJSSMESA-N 457.556 2.334 0 1 JEAF Cc1cccc(C)c1[C@@H](CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 49050100 ILLKQYDOVAQDLP-YUKPFLLZSA-N 475.549 2.299 0 1 JEAF COCC(=O)N1CC2(CCN(C(=O)c3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95793663 QZIGMEKWCMMUOS-NRFANRHFSA-N 478.549 2.268 0 1 JEAF CCc1cc(-c2noc(-c3cnc(N4CCCC4)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103244052 ZCUYVGPJDJHYOS-NRFANRHFSA-N 495.580 2.426 0 1 JEAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5nccs5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 141854257 FIFPIKDNMUSOAF-YNEJBJPTSA-N 487.925 2.495 0 1 JEAF Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CC3)N3CCN=C23)nc2ccccc12 168373456 ZCLGDGHKXSQCOW-GOSISDBHSA-N 485.596 2.304 0 1 JEAF CS(=O)(=O)C1(c2nc(-c3cc(F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1 218189183 ALJQJDOKSXXFOK-HNNXBMFYSA-N 488.541 2.412 0 1 JEAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2356300268 GCOOUVOBBVRAKB-SJSRKZJXSA-N 496.677 2.265 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@H]21 2356707048 GZFZYNNSPMGQAY-SBMXABEUSA-N 464.511 2.007 0 1 JEAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(C2=CC=C[CH]N2)CC1)c1ccc(Cl)cc1 2356834906 LGKUMLMXZPNKPZ-RZUBCFFCSA-N 491.081 2.109 0 1 JEAF O=C(O)C[C@@H](NC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1 13441584 DCWHOPPHZDRBTQ-GOSISDBHSA-N 479.493 2.448 0 1 JEAF O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccccc2)c1=O 25426045 ALTAJTINBSNTMA-SJORKVTESA-N 450.520 2.304 0 1 JEAF biogenic CCNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 26950606 MLVGSPYHWOIOHY-SANMLTNESA-N 477.517 2.003 0 1 JEAF CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@H]([C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4CC[C@@]3(C)[C@H]1OC(C)=O)C2(C)C 28880743 UZWFBCBEWYSKTR-RAONJYMKSA-N 494.581 2.065 0 1 JEAF COc1cc2c(cc1OC)CN(C(=O)[C@@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2 29567420 CMPAGYDKASJORH-XPGWFJOJSA-N 470.522 2.106 0 1 JEAF O=C(NCCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1 45336167 SHZDQGUSESIWNW-QPTUXGOLSA-N 479.602 2.478 0 1 JEAF COCOc1cc(/C=C/C(=O)OCC(=O)NN2CCOCC2)ccc1OCc1ccccc1 58583800 BKMSCXUEVQNQGB-CSKARUKUSA-N 456.495 2.168 0 1 JEAF O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(CCO)C[C@@H]1C[C@@H](F)CN1 66078230 FCIZALUMQYUBST-UXHICEINSA-N 452.534 2.353 0 1 JEAF COc1cc2nc(NCCCNC(=O)c3ccncc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82118815 LZHOMPWSASSFQP-SFHVURJKSA-N 493.568 2.355 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C 95691902 AWYPCRXSVTZAPT-JBYIUTFZSA-N 491.633 2.111 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(-c3cccc(C(=O)N(C)C)c3)cc2C1=O 95713165 NBPNLWAXNLIDBT-JLHGSKIFSA-N 454.571 2.232 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95716971 VAZJMIZMRUUHAW-YVHKJVDXSA-N 488.610 2.171 0 1 JEAF COC(=O)c1ccc(CN2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95871580 DLNRXCNZCYEQJO-ZJOUEHCJSA-N 459.340 2.407 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1 95893163 CUJGJHGFROPBKV-BKULYWANSA-N 495.576 2.401 0 1 JEAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95906811 JSPWRBGXHXNQEZ-ZRBLBEILSA-N 470.595 2.454 0 1 JEAF CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1 96270082 LWCCEQKYCZQPRK-HBFSDRIKSA-N 483.546 2.369 0 1 JEAF COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)[C@H](C(N)=O)[C@@H](c3ccccc3)[C@]1(c1ccc(OC)c(O)c1)C2 238740571 PNWNNNIPNHREEG-CDBNQHORSA-N 491.540 2.360 0 1 JEAF O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CC[C@H](O)C3)CCC[C@H]21 299834854 ZTJTUFWQZLVAEU-LEWJJULVSA-N 498.407 2.038 0 1 JEAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299876573 FXRLQBVNCFQLIE-ZRCAFCQKSA-N 466.450 2.200 0 1 JEAF Cn1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)n1 1857576280 QBTOASHKZHTING-UHFFFAOYSA-N 454.464 2.345 0 1 JEAF CO[C@H]1C[C@@](C)([C@@H]2OC(=O)C=C2C)C2=CC(=O)O[C@H]3C[C@H]4[C@@H](CO)C[C@@H](OC)C(=O)[C@]4(C)[C@H]1[C@@]23C 2356432682 JBPPOEXCSLIUGX-AKZIRLTGSA-N 488.577 2.380 0 1 JEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(F)(F)F)no4)CC3)c(F)c2)C(=O)O1 26579048 RGQGAYAIEAHNJL-AWEZNQCLSA-N 499.421 2.256 0 1 JEAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1 35969579 DKHIHVMIFWYQLD-XREULEQQSA-N 461.599 2.434 0 1 JEAF Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 39274608 XZCPGLYOPFIZBL-NSHDSACASA-N 462.509 2.074 0 1 JEAF in-vitro O=C(N[C@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2cccs2)n1 82080917 LUIIFCZACBKSJJ-HXUWFJFHSA-N 498.605 2.209 0 1 JEAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95691863 LUHNOTAECPFVLC-PNLZDCPESA-N 483.569 2.472 0 1 JEAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 95711924 NPGYODGARWGZOG-DNVFCKCGSA-N 468.598 2.297 0 1 JEAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95714300 KUCZJNRUIPQNPK-CBGDNZLLSA-N 455.559 2.415 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)CC5CC5)C[C@@H]34)cc2)c1 95795810 LXXWWLHOTJSDTI-ZEVJAHDQSA-N 461.562 2.353 0 1 JEAF COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1 95899862 PGELVIHZHMTWGS-QXPQREGVSA-N 455.511 2.478 0 1 JEAF COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[P@@](=O)(O)OC[C@@H]1C/C1=C/n1cnc2c(N)ncnc21 100833157 JSLZUIMDOLLQJJ-HTHFIHQDSA-N 497.452 2.242 0 1 JEAF Nc1ccc(C(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)cc1 169693008 XKFHKKVZHJUOQC-HBDKFPAJSA-N 461.562 2.337 0 1 JEAF CC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 473082686 KTTMQCISTPFFCJ-PPYBYDROSA-N 471.982 2.332 0 1 JEAF CN(C)CCOc1ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2c1 587180086 LIYIODGKFMIOEF-UHFFFAOYSA-N 455.256 2.207 0 1 JEAF CC(=O)CC(=O)NCCNC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332962 FCULXZBIJZIXSZ-UPVQGACJSA-N 456.470 2.251 0 1 JEAF COC[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1 653663041 CUIIHTZYNWUUCU-RXSFTSLZSA-N 466.464 2.265 0 1 JEAF CC(C)(C)NC[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC[C@@H](N)CCN 1772594102 IYWCXXBMZHKHQV-JDQZSELDSA-N 473.750 2.493 0 1 JEAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CCc2ccc(F)cc2)CC4)cn1 1772629191 UVEJVYCOPAJWGV-UHFFFAOYSA-N 474.544 2.345 0 1 JEAF COc1cc(C=C(CCc2ccccc2)C(=O)O[C@@H]2[C@H](O)O[C@H](C)[C@H](O)[C@H]2OC(C)=O)ccc1O 2356373643 FCZMMIQTAVSRTJ-KFNDOXSKSA-N 486.517 2.359 0 1 JEAF CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2Cc3c(C)ccc(C)c3[C@H]3[C@@]24CO[C@@]3(O)[C@H](O)C2(CC2)[C@@H]14 2356445926 STRRLWSZGQUEPP-PGDZEJMASA-N 456.535 2.303 0 1 JEAF CCC[C@@H]1NC(=O)[C@H](CCC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O 2356562702 AMUAGNPIOKLCDR-XQUALCHDSA-N 492.620 2.025 0 1 JEAF COc1ccc(CCNC(=O)Cn2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1OC 8604785 JEAPITXKWOYVBW-UHFFFAOYSA-N 452.433 2.438 0 1 JEAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(CC(=O)N3CCOCC3)CCCO2)C(=O)O)cc1 13442313 ZMKIAFJBCJTUFC-CUNXSJBXSA-N 496.560 2.272 0 1 JEAF CN(CCCCSC[C@](O)(CC(=O)O)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1Cl 13758222 XYSQTGPOHZRMFD-MRXNPFEDSA-N 474.384 2.418 0 1 JEAF N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(F)c(F)cc1F 40894658 PLQMZGKELMGIBA-ZHRRBRCNSA-N 489.498 2.426 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)C 95820141 IGNUTXCLUNILCJ-FTRWYGJKSA-N 481.640 2.260 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)C 95838011 QYCMMKPRWJGHAW-RKVPGOIHSA-N 467.613 2.331 0 1 JEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)nn1 95907446 ZVLPCJONXMQSNV-KKLQWCBXSA-N 451.527 2.006 0 1 JEAF Cc1ccc([C@@H]2[C@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)o1 110928395 LGUXUAJHOPXUTN-DHIUTWEWSA-N 476.533 2.366 0 1 JEAF CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@H](O)[C@@]3(O)[C@H](/C=C(/C)CC[C@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C 197329330 AZSZOYDZIJLBMC-YRCNAMJQSA-N 450.528 2.216 0 1 JEAF COCCN(CCOC)CCC(C)(C)Nc1nc2c(-c3cc4c([nH]3)CNC4=O)cccc2c(=O)n1C 222398748 OPYBFXSLCXMZGR-UHFFFAOYSA-N 496.612 2.347 0 1 JEAF CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=C[C@H](O)[C@H](O)CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 253664954 JIGPCDTWTJZFFF-SQIZXSEQSA-N 455.573 2.025 0 1 JEAF CC(C)c1ccc(OCC(=O)N2CCN(c3ncccc3C(=O)N3CCC[C@H]3C(N)=O)C[C@H]2C)cc1 299847271 AHFPWQMSSZRPQT-XXBNENTESA-N 493.608 2.411 0 1 JEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)ncc4[nH]3)CC2)CC1 586954974 CAEFTMDUIDIEBF-UHFFFAOYSA-N 485.408 2.033 0 1 JEAF CCOC(=O)Cc1ccc2[nH]c(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1 586956781 ICXLBRVWMJTNFZ-UHFFFAOYSA-N 470.551 2.188 0 1 JEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 587411358 TUBFQMKXWMGCRI-ISKFKSNPSA-N 478.530 2.474 0 1 JEAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccn(C)n3)cc2c1C(N)=O 1857764121 BTZIOWUABPKONC-UHFFFAOYSA-N 450.546 2.409 0 1 JEAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356600254 FUPUDTUQKOBFQF-NUVVQFFWSA-N 496.578 2.219 0 1 JEAF CC(C)[C@H]1N[C@H]([C@@](C)(O)C[C@H]2C(=O)N[C@@H](C)c3nc4ccccc4c(=O)n32)N(c2ccccc2)C1=O 2356656974 PZCYVUJYVOAEFM-CHOPFMHHSA-N 489.576 2.257 0 1 JEAF NCCCC[C@H](NC(=O)CN(C(=O)[C@H](N)CC1CCCCC1)C1CC1)C(=O)c1nccs1 13491427 MIOHCCFKHZQDPS-MOPGFXCFSA-N 463.648 2.228 0 1 JEAF COC(=O)CCc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 13561170 ZQIVPVURGRQEDN-IMRPPRRUSA-N 478.394 2.138 0 1 JEAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCN3CCOCC3)CC(=O)N12 15953914 WSTFKBNQFHOFGP-BVAGGSTKSA-N 458.562 2.493 0 1 JEAF biogenic CCOC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 26188714 BVEPBUNOHOWLPF-YAASVOGQSA-N 479.426 2.044 0 1 JEAF CCCO[C@@H]1[C@@H](O)[C@H](OCC)O[C@@H]1[C@@H](COC(=O)c1ccccc1O)OC(=O)c1ccccc1O 33872445 VKRBJYIBLRSBNI-ANOZEODCSA-N 490.505 2.398 0 1 JEAF COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 34607949 NDXWAAKFUDDIDP-PBHICJAKSA-N 480.550 2.354 0 1 JEAF CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085721 OLBUVYWOFNCKFQ-UHFFFAOYSA-N 466.991 2.001 0 1 JEAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C 82164930 BTHBUUWSILULQJ-PGRDOPGGSA-N 458.603 2.339 0 1 JEAF Cc1cnc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)cn1 95595164 JSKCBBJNQMKSTI-UHFFFAOYSA-N 485.470 2.486 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95680026 ZBKXUIIYIQCENI-QZMQVMSPSA-N 475.586 2.404 0 1 JEAF CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95776195 GOTBAIXNEHVFNA-VDVULAQNSA-N 485.647 2.073 0 1 JEAF Cc1cccc(S(=O)(=O)N2[C@@H]3Cn4c(ccc(-c5cccc(F)c5)c4=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CO)c1 95879619 UYHDYNCOGQWSDK-LGKPFJOYSA-N 498.532 2.400 0 1 JEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1 95905652 MJSGIGXGAHBDKB-WAOWUJCRSA-N 457.458 2.067 0 1 JEAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)nn1 95907449 ZVLPCJONXMQSNV-GREBRCKQSA-N 451.527 2.006 0 1 JEAF [C-]#[N+]c1cnc(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1 96167608 KBNUQYQRUKJHEV-UHFFFAOYSA-N 455.540 2.357 0 1 JEAF CN[C@H]1Cc2cc(F)c(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1 114195872 WIFIMYGFHQXXKW-FPOVZHCZSA-N 458.559 2.387 0 1 JEAF O=C(N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1cccc(O)c1 169692990 RADQAFQERVHJIF-WRTQJIGLSA-N 462.546 2.461 0 1 JEAF CN1[C@H]2C[C@H]3[C@@H]4C[C@@]5(O[C@@H](CO)C[C@H]5O)O[C@]4(C)OC[C@H]3[C@@H]1Cc1c2n(C)c2ccccc12 238767105 PLQILWGOPQNEFW-DIEFOPEZSA-N 454.567 2.333 0 1 JEAF COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)Nc2c(C)cccc2C)cc1 199234010 MABKWTPBLPHZSY-HSZRJFAPSA-N 459.568 2.313 0 3 JEAF CCOc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O 13489017 NPXMNSAMBAAWIP-UHFFFAOYSA-N 493.898 2.449 0 1 JEAF C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(OCC)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 15195989 YJVDQTQJWOVXKP-AIZKBTNYSA-N 450.484 2.231 0 1 JEAF biogenic CC[C@@H](C)CNc1nc2c(SCc3ccccc3)ncnc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49019377 IQCRGCZEJFBSRU-IDRAQACASA-N 459.572 2.188 0 1 JEAF C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1 66099226 MEGFCBVTRXVKDO-KKSFZXQISA-N 483.541 2.007 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O 95850511 DOJFHYNPIZMMGK-HYFFOGBASA-N 467.570 2.291 0 1 JEAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1nccs1)N1CCOCC1 95879149 UAJYFDFBUSDEAC-MYSJAJEPSA-N 496.633 2.285 0 1 JEAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)c1ccccc1F 95884503 QRPMBXIBVHHSCR-LBVMUVSTSA-N 465.525 2.447 0 1 JEAF CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892626 BDCSYBKHYWASFD-ZAAXVRCTSA-N 478.498 2.482 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3F)O[C@@H](CO)[C@H]1O2 95900027 JARJBFCZGKRGQL-UALZOGQESA-N 471.529 2.027 0 1 JEAF O=C1[C@H]2C=C[C@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccc(Br)cc1 105507481 ZQBBZDNYYFYSQS-GBESFXJTSA-N 495.333 2.456 0 1 JEAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)[C@@H](CO)C1)C(=O)C2 169370633 QUVULUYPTZVMEY-AKCHCHLHSA-N 475.533 2.309 0 1 JEAF 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RJJSNFCKDVRIBW-INIZCTEOSA-N 488.012 2.107 0 1 JEAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1 167975497 PHSLBQWDVNSASJ-UHFFFAOYSA-N 489.561 2.060 0 1 JEAF COC(=O)[C@H](N[P@@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1)C(C)C 169358504 MWYOTFYZEYNJJL-ZGKZERFSSA-N 493.453 2.290 0 1 JEAF Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3)C[C@H](C)OC4=O)CC2)ccc2c1COC2=O 205501559 XXHJEMFFGVIBHN-BBBIZMJLSA-N 480.561 2.151 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587219416 OKOHUHJWCDYGSA-RKDXNWHRSA-N 497.224 2.048 0 1 JEAF CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccn3)CC2)cc1 2356300152 BRMIVCAWTKKVIB-OYRHQHFDSA-N 462.642 2.410 0 1 JEAF O=C(C[C@H]1CCNC[C@H]1Cc1cc(CN2CCCCC2)on1)N1CCN(C2=CC=C[CH]N2)CC1 2356321121 PSAZLODIJILKOV-FGZHOGPDSA-N 467.638 2.126 0 1 JEAF CC(C)[C@@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356485990 ZYJVXGGOTKOCRF-WGXFWZRISA-N 468.675 2.467 0 1 JEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@]1(C[C@H]32)OCO[C@@]12C[C@@H](OC)[C@@H]1C[C@@H]4[C@@H]2[C@@H]1OC(C)=O 2356572057 NSPCALSOCCGVJB-OWDPSXEXSA-N 491.625 2.237 0 1 JEAF CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 4500068 IYCPNNREGFRURM-SDHOMARFSA-N 495.620 2.468 0 1 JEAF CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 13780410 ZRUOOIDHVRYGJD-CGGLWUCOSA-N 481.549 2.394 0 1 JEAF O=C(O)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)c1ccc(O)cc1 15969712 QSBFLXGGQNUKMX-NHCUHLMSSA-N 459.458 2.121 0 1 JEAF biogenic O=C(N[C@H]1CNC[C@H]1OC(=O)c1ccc(-c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1 26577955 LYJAOWGZSUOFJC-PZJWPPBQSA-N 462.458 2.390 0 1 JEAF O=S(=O)(NCCc1cccc(Cl)c1)NS(=O)(=O)NCCc1cccc(Cl)c1 28086290 AQOUYZVELCMPOV-UHFFFAOYSA-N 452.385 2.037 0 1 JEAF O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1ccccn1 29466750 ZEIJZPONRSMWPA-UHFFFAOYSA-N 493.010 2.142 0 1 JEAF COc1cc([C@H]2Oc3c(O)ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)c3[C@H]2CO)ccc1O 31159719 QYCJAWYDGRZSTO-PJHQBXOMSA-N 482.441 2.405 0 1 JEAF COCCOc1ccc2c(c1)CCN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2 38461711 ZVMSMWQJEBVKMH-UHFFFAOYSA-N 488.552 2.442 0 1 JEAF CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O 73161760 LJTYTDRCLZRSMN-FGCOXFRFSA-N 494.636 2.118 0 1 JEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccccc1 95884919 SAIBSAHLIFBZIR-NNLJWKLDSA-N 456.514 2.282 0 1 JEAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95889359 ZIFHWEBTUFQONW-SUMDDJOVSA-N 471.514 2.452 0 1 JEAF Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C)C(=O)O)N(C)C 100797722 BLDGRRAWEZASPT-NLSFWIRASA-N 467.566 2.025 0 1 JEAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccccc1F 103270323 ZZLXLCWNVKPPBD-JFDPBRROSA-N 451.564 2.069 0 1 JEAF CCCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1 147235724 STICRMPDANAILZ-UHFFFAOYSA-N 488.591 2.292 0 1 JEAF NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3OCCN3CCOCC3)nc12 169704185 CZZPKZAXQSRAJE-LJQANCHMSA-N 454.506 2.020 0 1 JEAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N4CC[C@H](O)C4)c3)c(=O)c2=O)C2(C)COC2)o1 207347389 HYFWWMDGIYIRBQ-GAJHUEQPSA-N 465.506 2.324 0 1 JEAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCS(=O)(=O)CC3)c2n1 207634006 ODLORASFJWJPOG-UHFFFAOYSA-N 465.539 2.412 0 1 JEAF Cn1cc(NC(=O)c2cnn3ccc(=N[C@@H]4CCCC[C@@H]4N)[nH]c23)c(C(F)(F)C(F)(F)F)n1 473110473 WDNTUDCNGIFBAQ-NWDGAFQWSA-N 472.422 2.473 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cnc(Cl)[nH]c-4n3)cccc12 586935687 MPLZOKWJYKHVLQ-CYBMUJFWSA-N 473.946 2.072 0 1 JEAF COC(=O)[C@@H]1C[C@@H](C(=O)OC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)c1ccccc1 587395782 ONFKTHLFLAWMGY-FXJWSJNKSA-N 466.490 2.158 0 1 JEAF Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2C(=O)c2ccccc21)C1CC1 1772611966 GKTAYIJTGDTNMJ-UGKGYDQZSA-N 479.512 2.345 0 1 JEAF C[C@@]1(c2ccc(S(=O)(=O)NC3CC3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857600297 YEEWUKJPGGDKDH-NRFANRHFSA-N 463.462 2.055 0 1 JEAF C[C@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)[C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C(=O)CC[C@@]12C 2356671210 RAWNWCYNFNDOCX-AZJKHSHQSA-N 452.548 2.114 0 1 JEAF CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H]3[C@@H](C)CN4C[C@@H]1CCC1=C5[C@H](CC1)[C@H](C(=O)O)C[C@]52[C@@]34O 2356710538 HIVDSVFWFXLVRP-QPPFXOMESA-N 473.566 2.349 0 1 JEAF NN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12 598488 XAENMBOQICBGDF-HXUWFJFHSA-N 474.420 2.368 0 1 JEAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CNC(=O)OC)c1)C(C)C 62188917 BPPJAUKVTMVYPP-QMMLZNLJSA-N 494.633 2.033 0 1 JEAF CN(C)Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1 95552891 ZTGYDXUZLFXOIX-UHFFFAOYSA-N 462.597 2.147 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1 95735024 YNLPQPKWJFYZTR-WWMYMODYSA-N 461.584 2.169 0 1 JEAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(-n2ccnc2)cc1 205026345 YEOHRZQCEKTFLK-CCOVPTLTSA-N 470.497 2.238 0 1 JEAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3S(N)(=O)=O)n1)CCN2 221681567 WYTLACZEDRLIKP-UHFFFAOYSA-N 497.581 2.424 0 1 JEAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)N(CN1CCN(CCO)CC1)c1ccccc12 587513861 LKHNUOMHMBHFTB-HHHXNRCGSA-N 461.562 2.340 0 1 JEAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1OC 587946016 RLQQHHVWWBZYNC-ZDUSSCGKSA-N 490.469 2.393 0 1 JEAF CC(C)(C)OC(=O)CN1CC[C@@]2(C[C@H]1C(=O)O)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962662709 IYGFLRIWVXOCGH-YZYNAAERSA-N 483.565 2.419 0 1 JEAF CN1CCC[C@@H]([C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)C1 963700223 CXOLCQXNWLTYHH-LKTOMVFGSA-N 451.567 2.276 0 1 JEAF CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ccc4cncnc43)cc2NC2CCOCC2)CC1 1772647751 LOARTXLIPHIIKA-SAABIXHNSA-N 477.569 2.441 0 1 JEAF CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 13762517 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456.322 2.275 0 1 JEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1C1(C)CCOCC1 961954948 WEVVSDOUDYAUNG-HJOGWXRNSA-N 479.577 2.236 0 1 JEAF COc1cccc(-n2c(N)c([C@H]3c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)c(O)nc2=O)c1 962628769 CVOUCQMHFSHBRU-FQRUVTKNSA-N 487.516 2.265 0 1 JEAF CN(C[C@@H](O)CO)C(=O)CN1CC=C(c2[nH]c3ncc(F)c4c3c2CN(C)c2ccc(F)cc2-4)CC1 1772615030 PITWUEDTKPLWAY-QGZVFWFLSA-N 497.546 2.359 0 1 JEAF O=C1CN([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)C(=O)c2cc(Cl)ccc2N1 755830 APSPBXUOQYWEQL-OAQYLSRUSA-N 462.978 2.132 0 1 JEAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 790402 CKTKNLAVAQGAJK-WMTXJRDZSA-N 466.582 2.376 0 1 JEAF CON1C(=O)C[C@@]2(C(=O)N(Cc3ccc(Br)cc3F)C(=O)c3ccccc32)C1=O 13601229 ABTRLWPIJHMXJM-HXUWFJFHSA-N 461.243 2.329 0 1 JEAF O=C1O[C@@H](Cn2cc(Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 13607985 QZTSWRXQBSKLNX-ZDUSSCGKSA-N 471.308 2.407 0 1 JEAF COc1cc2nc(NCCCCNC(=O)c3ccncc3)nc(NC[C@@H](C)O)c2cc1OC 82118602 MIEDSPNAQZIPLT-OAHLLOKOSA-N 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C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)S(C)(=O)=O 95832652 JGYYHLAXSAGUCI-XGHQBKJUSA-N 495.642 2.317 0 1 JEAF COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]3N2Cc2cccnc2)cc1 95880030 ZHFYGVFWASNKBK-VGCGRUFVSA-N 474.561 2.171 0 1 JEAF O=c1ccn(COCCCS(=O)(=O)C[C@@H](c2ccc(F)c(OCC3CC3)c2)C2CC2)c(=O)[nH]1 96172682 LSZMGAVZFVZQTF-LJQANCHMSA-N 480.558 2.437 0 1 JEAF CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccncc3)n2)CC1 103254963 JTLISYWXNAOUAB-UHFFFAOYSA-N 465.583 2.251 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 586953704 XZFDLCNVHNWAJQ-IBGZPJMESA-N 498.569 2.391 0 1 JEAF COc1ccc2c(c1OC)[C@](CN1CCNCC1)(C1CC1)N(C(=O)c1ccccc1N)CC2 963151771 HDGLFTHUOFPCSL-SANMLTNESA-N 450.583 2.495 0 1 JEAF Cc1cccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)n1 4057181 UNFGDAXXTIJFPT-UHFFFAOYSA-N 455.540 2.159 0 3 JEAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)cc2C[C@@H]1C 9677057 HJYIDDOZCRKXPZ-SFHVURJKSA-N 470.595 2.282 0 1 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CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2C[C@H](O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95595878 OPEHXHIHHLIHNF-ZWONKKPMSA-N 483.531 2.298 0 1 JEAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)cc1 95676129 PKTGHWVQYHZFBO-RLLQIKCJSA-N 481.546 2.233 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2cnccn2)C[C@H]1C 95687021 BCMMZURQTUEPCC-XCGNWRKASA-N 469.542 2.081 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95726293 AGLKVSZFYJNUSF-IUKKYPGJSA-N 462.554 2.286 0 1 JEAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95794977 NXDZZIAGJJMBGZ-JBRSBNLGSA-N 461.562 2.353 0 1 JEAF CC[C@H](C)COc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1 116099115 RHBUERRQQKUTFP-DLBZAZTESA-N 453.561 2.006 0 1 JEAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(Cl)c3)cc2s1 144233810 VQCKEJTVADAYRQ-MRXNPFEDSA-N 488.012 2.107 0 1 JEAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C[C@@](C)(O)C1 169699319 VSGVIDQIYSTDSG-WSVYEEACSA-N 477.541 2.335 0 1 JEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(F)c(-n5cccn5)cc4[nH]3)cc2)CC1 586957180 QPSIHMHOQFEUSM-UHFFFAOYSA-N 468.514 2.408 0 1 JEAF CN1C(=O)C[C@@H]2CN[C@](C)(c3cccc(S(=O)(=O)N4CCC(C(=O)O)CC4)c3)c3cccc1c32 963032781 SUHJEGCFIABJDN-CRICUBBOSA-N 483.590 2.489 0 1 JEAF Cc1c([C@H](O)CN2C[C@@H]3C[C@H]2CN3C[C@@H](O)c2ccc3c(c2)C[C@H](C)OC3=O)ccc2c1COC2=O 1772585797 WJAVGKMVVNZROZ-FGLOGXRHSA-N 492.572 2.292 0 1 JEAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@@H]3CCNC(=O)C3)c2n1 1772636931 LKXSICYXJDCMQF-RXMQYKEDSA-N 453.067 2.498 0 1 JEAF N=c1[nH][nH]c2c1CN(C1=Nc3c(C(N)=O)cccc3[C@H](NCc3c(F)cccc3C(F)(F)F)N1)C2 1857756387 OSPUMHDHYYAOTE-HXUWFJFHSA-N 488.449 2.474 0 1 JEAF COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 2356770240 CRJHRKNMUCVFQP-GXQSQTKBSA-N 452.665 2.452 0 1 JEAF CCC[C@@H](CO)CCCC(=O)[C@@H](O)C(=O)CCc1cc(CC2=C[C](N)NC=C2)c(O)c(OC)c1 2356827521 ZDIVKLSXMUQHHI-WGDIFIGCSA-N 473.590 2.445 0 1 JEAF O=C(NC1CCCCC1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1cccc(CN2CCCC2)c1 2356842679 MXBDXEVZAQWJGN-ODAXIHTASA-N 481.601 2.275 0 1 JEAF CC1=CC=C[C@H]2O[C@@H]([C@H](O)CC=CC=CC=CC(=O)N[C@H](C)C[C@H](O)C=CC=C1)[C@H](O)C[C@H]2O 2356872620 ZAINSKDVPCUXIB-YYOVQMQVSA-N 471.594 2.170 0 1 JEAF CCCCc1cc2c(cn1)=C(OC(=O)c1cnc3ccccc3n1)[C@](C)(OC(=O)CC)C(=O)C=2 13687722 AYOJMFLRZZMODJ-AREMUKBSSA-N 459.502 2.408 0 3 JEAF Nc1nc(N)c2nc(COC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cnc2n1 13474500 ATNIXNOZVBVAAE-SFHVURJKSA-N 473.493 2.165 0 1 JEAF O=C(O)CCN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 15962039 PCRXCXDOLDOGCK-FZLVWTFKSA-N 456.545 2.384 0 1 JEAF C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)CCCc1ccc(F)cc1 29039047 CKJOKWIJVHXLCN-IERDGZPVSA-N 455.538 2.452 0 1 JEAF O=C(O)Cn1nnc(-c2cnc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)nc2)n1 73163814 XNHBHEVSMBIKSS-UHFFFAOYSA-N 466.676 2.482 0 1 JEAF COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(CCN(C)C)CC2)c(C)c1 84740179 RWPLMEAOWNLRAJ-UHFFFAOYSA-N 469.648 2.139 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95725908 VJDGPTHUBMXCTJ-KCXCERPOSA-N 473.595 2.364 0 1 JEAF CO[C@]1(C)OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@]21C 95918816 ZVOFIGKRVQYENS-UBABFLAGSA-N 490.549 2.040 0 1 JEAF biogenic,in-vitro CS(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC[C@H](O)COc2ccccc2)cc1 96901609 JSKILVOQWJCNKB-ILWGZMRPSA-N 461.584 2.129 0 1 JEAF CC1(C)[C@H](O)C[C@@H]2[C@@]1(O)[C@@H](O)C[C@]13C[C@@](C)(O)[C@@H](CC[C@@H]1[C@@]2(C)O)[C@H]3OC(=O)C1CCCCC1 169373000 OHTMTBZXUAHCHO-BLARIIAVSA-N 480.642 2.300 0 1 JEAF CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CNC3)c3ccncc32)cc2cc(Cl)ccc21 218712657 GNDMLWNUZVFZPY-UHFFFAOYSA-N 473.986 2.433 0 1 JEAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(O)nc(N)nc3[nH]2)cc1 586948509 JRXRQDOEXQQCRA-UHFFFAOYSA-N 486.510 2.524 0 1 JEAF N=c1nc(N2CCOCC2)cc(N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)[nH]1 1857579007 MZTJMNPXYMZAMS-UHFFFAOYSA-N 464.614 2.423 0 1 JEAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)c(C(F)(F)F)c2)C1=O 1857601842 GRZOUCPYVZOEBU-GOSISDBHSA-N 473.404 2.142 0 1 JEAF Cc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 61946426 VOGIWUFDXLFNKS-CNNODRBYSA-N 473.574 2.242 0 3 JEAF CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CC1)CC3 82196421 ISVBSNPYCGAPPU-CQSZACIVSA-N 451.527 2.442 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95708490 BNYBXDVGMPRXQX-JLHGSKIFSA-N 472.561 2.128 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95726377 ODASYZVEAOGOKH-HOIFWPIMSA-N 494.585 2.366 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O 95837553 BAECQAVGIWZYOX-IEGUWTFLSA-N 475.611 2.198 0 1 JEAF C[C@H]1CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1 95855979 HNAHSZOZZNPVNF-XQQXVUDOSA-N 499.674 2.415 0 1 JEAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Nc5ccccc5)ccc4O[C@@H]3[C@H](CO)O2)CC1 95900089 XHCVFSNWTHZPMF-PYTYSOFPSA-N 480.565 2.489 0 1 JEAF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2 142996954 KWHDRSJRWXRARR-OAQYLSRUSA-N 476.533 2.159 0 1 JEAF COc1ccccc1Cn1cc(C(=O)NCCN2CCc3cc(OC)c(OC)cc3C2)nn1 169341781 AXPMMHXOXUVJFF-UHFFFAOYSA-N 451.527 2.140 0 1 JEAF COC(C)(C)CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C 169701772 QXEBTTMNODXHDO-UHFFFAOYSA-N 465.518 2.028 0 1 JEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(C)nc3[nH]2)[C@@H](C)O)cc1 586935323 DYZQWLQGNACRHU-BMIGLBTASA-N 455.334 2.438 0 1 JEAF O=C1Nc2ccc(N(CCCO)Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c3cccc1c23 13450094 PVNSWGCBCLADRM-UHFFFAOYSA-N 480.590 2.388 0 1 JEAF O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 13650152 XIDRLFPVVOGYJF-UHFFFAOYSA-N 472.611 2.243 0 1 JEAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1 36093040 GMXNKMCRRWILFB-VABCKDIBSA-N 455.990 2.475 0 1 JEAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4nccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66076195 LFHXPIKLDAISIJ-CUWKQTPXSA-N 454.957 2.026 0 1 JEAF CCC[C@@H]1NCCOc2ccccc2/C=C/CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O 73388054 RWYUFLWFQCYBIM-QFTSRTAKSA-N 492.620 2.153 0 1 JEAF CCOC(=O)N1CCN(c2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)CC1 82130875 VJVQXMRIVBKDSE-MRXNPFEDSA-N 472.546 2.006 0 1 JEAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 82214267 PJCIOPUTIVQLEB-PXNSSMCTSA-N 492.956 2.274 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95711620 JURWRXIXRXYQLW-CPUCHLNUSA-N 492.436 2.268 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O 95861549 WIJHLCNCWFONNF-JLHGSKIFSA-N 461.584 2.269 0 1 JEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1 95907408 SXMOEQQFULSFAY-ZILOHOTNSA-N 471.602 2.245 0 1 JEAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)C3=C[C@H]4CCO[C@H]4C=C3)c3ccccc32)CC1 253992077 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RYFZMLOWAKIKDN-WOJBJXKFSA-N 468.941 2.373 0 1 JEAF biogenic COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(NC(=O)c4cccnc4)ccc(=O)n2C3)cc1 25431398 JJICFLXWEJACRX-AEFFLSMTSA-N 480.546 2.312 0 1 JEAF biogenic N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F 39188546 NXUBRAZWHJADLI-QGZVFWFLSA-N 463.456 2.437 0 1 JEAF in-vitro C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccncn5)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 40738177 RSLHAUPDBSNBRG-HICZLOISSA-N 478.593 2.354 0 1 JEAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)C1CCOCC1 95901433 SADUCKDCBXEUGG-YCYVKTGYSA-N 458.555 2.449 0 1 JEAF CNC[C@]12C=C[C@@H]3[C@]4(O)C(C(=O)O)=C5C[C@H]6CC[C@@H](CCCC[C@@H]4OC)[C@]53[C@]61CN(C(=N)NC)C=C2 103524553 MQIASWNCKJSUDH-WNTFGURVSA-N 496.652 2.479 0 1 JEAF biogenic,in-vitro Cc1cc(O[C@H](C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)ccc1F 299835400 VKBQSAJQJLXNTB-QGZVFWFLSA-N 484.528 2.183 0 1 JEAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2c1 586936261 OTVUHRKNOHGXNO-VLIAUNLRSA-N 496.611 2.050 0 1 JEAF O=C(O)c1nn(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1I 587185966 QTQWWNARLUHKHD-UHFFFAOYSA-N 491.249 2.170 0 1 JEAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582726 NUNUTLNZADAPFX-SZUKKWSHSA-N 460.442 2.319 0 1 JEAF Cc1oc([C@H](CC(C)C)NC(=O)CCC(C)C)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 653754346 VBTQSYXDJIIYAC-HOTGVXAUSA-N 466.583 2.069 0 1 JEAF C[C@@]1(Cn2ncc(N3CCOCC3)c(Cl)c2=O)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962775308 ZLUUPLCEGPMKNU-QRWLVFNGSA-N 470.879 2.294 0 1 JEAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2)C(=O)[C@H]2C[C@@H](O)CN23)c2ccccc12 2356291184 NGTRQOKZXAUMOZ-ZJSXRUAMSA-N 471.557 2.407 0 1 JEAF Cc1c(NC(=O)[C@@H](C)OC(=O)[C@H](NC(=O)c2ccco2)C(C)C)c(=O)n(-c2ccccc2)n1C 2624701 JIAMPPJSKVVTKI-VQIMIIECSA-N 468.510 2.402 0 3 JEAF Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(CC2CC2)c1=O 8830529 DELRBGXJVDQGGP-UHFFFAOYSA-N 474.473 2.387 0 3 JEAF OC[C@H]1O[C@@H](n2c(NC3CCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 6716822 CTTDXLSNZSIQJF-QTQZEZTPSA-N 457.556 2.085 0 1 JEAF COC(=O)[C@@H](C)CN[P@@](=O)(Oc1ccccc1)O[C@H]1C[C@@H](n2cnc3c(N)ncnc32)CO1 26155957 ABUYQMUSEOIEIS-FPCCLREOSA-N 476.430 2.298 0 1 JEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ccnc(N)n3)nccc12 28826996 BBKIJJQQYXXNIU-OAHLLOKOSA-N 477.550 2.137 0 1 JEAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1Cl 32036257 KTAGXYUYBSTYKU-FXWXITCLSA-N 499.844 2.307 0 1 JEAF O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)C1=O)N1CCCC1 38912459 FUENGAMKVWQYQV-IBGZPJMESA-N 494.411 2.494 0 1 JEAF COC(=O)CN(CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 84653112 HLYVJHFMGRXAHM-QHCPKHFHSA-N 460.481 2.388 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 95702610 MTDZHLXXPWNADT-KHCICDEESA-N 489.576 2.460 0 1 JEAF COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C3=O)cc1 95854060 TWZPICGCVYIJBM-JLHGSKIFSA-N 491.610 2.278 0 1 JEAF COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1 95855374 TWZPICGCVYIJBM-PNLZDCPESA-N 491.610 2.278 0 1 JEAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cccc4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101007952 FSSPDFKSDKXWQO-BWKNWUBXSA-N 463.490 2.367 0 1 JEAF COC[C@H]1COc2cc(OC)c([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)cc2O1 103274054 DNYKSVPWPPDXOD-VYAGBOQDSA-N 490.505 2.353 0 1 JEAF C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC[C@H]5O[C@@H](O)C[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118935085 WUEJJDAJHZAUTN-ABKCBVOESA-N 482.658 2.355 0 1 JEAF O=C(O)CCNC(=O)c1ncc2c(cc(-c3nccs3)c(=O)n2Cc2ccccc2)c1O 169711025 QBQJEHOLSQJAKC-UHFFFAOYSA-N 450.476 2.478 0 1 JEAF O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cn1)N1Cc2ccncc2C1 224976960 MFYRNFOVLVRPSA-UHFFFAOYSA-N 485.610 2.119 0 1 JEAF CC[C@H](C)[C@H](N)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 299833315 KNIGOWQWWUIGMY-IGSPBJOZSA-N 456.583 2.242 0 1 JEAF O=C(O)CNC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772578483 RSIXDPOYYOFJFS-KYZUINATSA-N 465.142 2.277 0 1 JEAF Cc1c(NC(=O)c2cc(CNCCS(N)(=O)=O)cn3cnnc23)cccc1-c1ccccc1 1857541202 CISNFTBPQKKIBA-UHFFFAOYSA-N 464.551 2.335 0 1 JEAF CN1C(=O)S/C(=C\c2cc(OCC(=O)c3cnc(=N)[nH]c3)c(O)c(F)c2Br)C1=O 1857620521 IKBDOMQIISCICO-JYOAFUTRSA-N 483.275 2.424 0 1 JEAF O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)c2cccs2)C1 2356639192 HSTCDGSPTYQRTA-FCMAGTKHSA-N 488.679 2.018 0 1 JEAF O=S(=O)(c1c(F)cccc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 36380228 NXEHFHDFBNFPHZ-UHFFFAOYSA-N 459.492 2.363 0 3 JEAF COc1cccc(CN2CCN3C=C(C(=O)Nc4cccc(NS(C)(=O)=O)c4)OC3=NC2=O)c1 205227159 KJJCZTSVOJETEY-UHFFFAOYSA-N 485.522 2.171 0 3 JEAF COC(=O)[C@@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1 17254233 NHCFIOGJPAMIPQ-NJAFHUGGSA-N 466.531 2.003 0 1 JEAF COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CCN(C)CC1)[C@H]1c3ccccc3CCN1C2=O 20208932 JYHCPZZXYBTASC-CLJLJLNGSA-N 492.620 2.294 0 1 JEAF COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NC(=O)CC4)C2=O)cn1 27548053 HKJVTJLXBTWJFY-SFHVURJKSA-N 453.499 2.256 0 1 JEAF COC(=O)CCCNC(=O)[C@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)C=C(C)C 34779883 VIUGFQFEGZPKJY-FXAWDEMLSA-N 466.485 2.091 0 1 JEAF biogenic Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1 95675412 NLJLXKOEVYKMMF-TYPHKJRUSA-N 450.532 2.141 0 1 JEAF COCC(=O)N1CC2(C1)CN(Cc1cccc(OC)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95793636 TXIQMGIIUMEPQG-JOCHJYFZSA-N 465.550 2.461 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O 95846329 RKLGLMCQNZIRBW-XFQAVAEZSA-N 479.574 2.408 0 1 JEAF CC(C)NC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCC(Cc2ccccc2)CC1 95869027 MBCPOPIOKWJXAP-AAOIWRJWSA-N 492.620 2.411 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2 95901478 AJOHYGOUUFRWKL-YIPBLFEHSA-N 479.577 2.156 0 1 JEAF COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 101395871 YKYMSVUMLACUMK-MAHKDARESA-N 481.593 2.425 0 1 JEAF COc1ccc(S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc2ccc(F)cc2)C3=O)cc1 103167858 YQSBQDRTTUOZQZ-UHFFFAOYSA-N 491.541 2.425 0 1 JEAF COc1ccc(C[C@H](NC(=O)/C=C/C[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)c2ccccc2)C(=O)O)cc1Cl 136261741 JCCRURJDQIVIFI-URPFFZMFSA-N 491.968 2.498 0 1 JEAF O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc3c(c2)O[C@@H](c2ccc(O)cc2)[C@@H](CO)O3)[C@@H]1O 169356438 DJBNLDLZMTZYCE-JFTIXFDTSA-N 452.415 2.354 0 1 JEAF [C-]#[N+]c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 261102904 GULLXKABLGIFDG-QGZVFWFLSA-N 478.577 2.004 0 1 JEAF CCOC(=O)Cc1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 587186440 WOYLZRAADOXRIG-UHFFFAOYSA-N 454.224 2.216 0 1 JEAF CC(C)CCOc1cc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2cc1Br 587220145 QDJOHFSDQMNNAO-CHWSQXEVSA-N 499.362 2.054 0 1 JEAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CC[C@@H]4N)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587247329 ZAYPUVWTFIRKAW-IRXDYDNUSA-N 452.540 2.366 0 1 JEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](CC2OCCO2)(c2ccco2)N1 963668857 SSBDNSWPWOAJKR-BCQCSXDESA-N 492.528 2.318 0 1 JEAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccnc1 2356838816 MDLYVPUWQIKLAV-DSBYRVASSA-N 474.609 2.043 0 1 JEAF CC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12 2356851958 QLMUATZHXYBJMO-YBGOQADZSA-N 474.473 2.139 0 1 JEAF O=C(CN1CCC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O)N1CCCC1 36412273 UCZSLWSRGYJOND-HNNXBMFYSA-N 455.989 2.446 0 1 JEAF COC(=O)c1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1 66076765 GTGKSQBTCJLUEI-MRXNPFEDSA-N 473.455 2.451 0 1 JEAF CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82201602 XSPFOZMMZYYIMU-MRXNPFEDSA-N 469.586 2.172 0 1 JEAF C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 82235352 FEAUUTWZQJQWRT-NMMYMHLASA-N 478.593 2.480 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN(C)C)[C@@H](C)CO2 95687817 VTYBWLJANUQHAH-FGSXEWAUSA-N 476.618 2.319 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc2cnnn2CCCC1=O 95818409 JREWSGKLNJRHPT-LLGFUMIMSA-N 476.553 2.106 0 1 JEAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1 95886708 XHOXYOPPGWEWHW-XLAORIBOSA-N 459.465 2.373 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 95900234 ZUFBUKYSNNXFMC-PYTYSOFPSA-N 474.517 2.430 0 1 JEAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1 95900299 OYAAAFLFGWLAPV-SSTRHAATSA-N 454.479 2.140 0 1 JEAF NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)CC1CC1 144620254 IQJSHDVPYTUALE-LJQANCHMSA-N 493.632 2.234 0 1 JEAF O=C(NC[C@H]1COCCO1)C1CCN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167420838 GUGAFDNULODUJQ-QHCPKHFHSA-N 465.554 2.377 0 1 JEAF O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169325806 DESLCFYPPRPCGH-WTGUMLROSA-N 487.544 2.326 0 1 JEAF COC(=O)[C@H]1C[C@@]23C4=C(CC[C@H]41)CC[C@@H]1CN4C[C@@H](C)[C@@H](C[C@@H](OC(C)=O)[C@@]12COC(C)=O)[C@@]43O 195499970 PCARXYHNISKVGD-MOCHDYSESA-N 487.593 2.437 0 1 JEAF C[C@]1(c2nc(NC(=O)c3ncc(C#CCO)cc3Cl)ccc2F)N=C(N)OCC1(F)F 205893047 GNNDIRZJLBDRCO-GOSISDBHSA-N 453.808 2.061 0 1 JEAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587613898 QAZJHKSIWKJWCH-NGYIFUPDSA-N 481.482 2.425 0 1 JEAF CO[C@H](CN1CCC2(CC1)CCN(C1=CC(=O)O[C@@H]1C)C2=O)c1ccc2c(c1C)COC2=O 1772583487 PNZDFESIWKDHOG-IIBYNOLFSA-N 454.523 2.497 0 1 JEAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3ccccc3C(N)=O)nn2)[C@H]1NC(C)=O 1857615873 WWBKSNVDKRZFBP-BHDDXSALSA-N 484.557 2.023 0 1 JEAF COc1c(/C=C/C(=O)N2CCN(C)CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2 1857648188 RNWUTTNLIXDGJP-AATRIKPKSA-N 465.553 2.073 0 1 JEAF CC(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356398156 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CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC 82236249 NJFTXBTVNLXGIX-FCHUYYIVSA-N 490.670 2.456 0 1 JEAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C 95680971 UZIFITQVLPAXSK-DRSNIGMVSA-N 483.569 2.472 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(Cc2nccs2)CC1 95798530 CVBFAGGCLLLXDO-GOSISDBHSA-N 476.624 2.475 0 1 JEAF CC(C)NC(=O)N1[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]21 95881110 JQRPMFIPJHPZSM-RLBRRGQKSA-N 492.620 2.411 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95891736 SYGWJDNQUITLCA-AAIMPIBUSA-N 499.539 2.498 0 1 JEAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H](CO)[C@@H]1O2 95901779 LWPDCVYPXSZOFH-FDGCKHTNSA-N 480.970 2.412 0 1 JEAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)NCP(=O)(O)O 145983335 AAVSQDISOQOCQY-VIFPVBQESA-N 459.848 2.335 0 1 JEAF COc1ccc(OC)c(C[C@@H](C)n2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1 1857619812 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O=C1NC[C@@H](c2ccccc2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 28827331 LLKYZEVAQYETNP-HNAYVOBHSA-N 466.517 2.273 0 1 JEAF CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 40404109 PIDQRRSXXPOYFN-CPFXJXCISA-N 473.570 2.253 0 1 JEAF CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C 45300580 GQLKKJMGOGKSMB-ILWGZMRPSA-N 499.633 2.219 0 1 JEAF COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1 71340311 WGWRQZCFJUOFIR-VZUCSPMQSA-N 494.478 2.107 0 1 JEAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCN(C(C)=O)CC1)O2 82182257 NJQLXWWHRMMTMX-RZUBCFFCSA-N 459.587 2.161 0 1 JEAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)NCP(=O)(O)O 145983547 AAVSQDISOQOCQY-SECBINFHSA-N 459.848 2.335 0 1 JEAF CS(=O)(=O)N1CCC(Oc2ccc(N3CCN(Cc4ccc(F)cc4)S3(=O)=O)cc2)CC1 169710352 XBQIVNQNQAVPSO-UHFFFAOYSA-N 483.587 2.196 0 1 JEAF Cc1nc([C@H](C)n2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)n[nH]1 621431766 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CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C 82236279 DMWNMTRDPSXDHO-SFTDATJTSA-N 458.603 2.421 0 1 JEAF Cc1nc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)n[nH]1 112941658 SRCHQZPHSMKYFJ-UHFFFAOYSA-N 490.545 2.393 0 1 JEAF Nc1cccc2c1OCC[C@]21N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963703635 MDAAXNRFCKPNAT-VMODYCNZSA-N 473.529 2.327 0 1 JEAF CCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2 1911584848 SJNWBSBKUSHYSX-HPBDAGMYSA-N 480.459 2.463 0 1 JEAF CC(=O)O[C@@H]1[C@]2(OC(C)=O)OC[C@]3(OC(C)=O)[C@H](OC(C)=O)[C@@H]4CC(C)(C)C[C@@H]4[C@@]1(C)[C@@H]23 2356308940 KFRJPKRWHKWMCL-UIMRYXSOSA-N 452.500 2.143 0 1 JEAF CC(=O)N[C@H](CS[C@H](C=CC=CC=CCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 2356484780 HOQKVFXMQKUNKQ-FGTMMUONSA-N 457.545 2.217 0 1 JEAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356600255 FUPUDTUQKOBFQF-ROAITGLNSA-N 496.578 2.219 0 1 JEAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@](O)(CN[C@]3(C)CCN[C@H](N)C3)CC(=O)O)CC2)CC[C@@H]1O 2356642712 RUQIQCINBJMNCF-BOGCLBGBSA-N 496.737 2.467 0 1 JEAF CNC(=N)N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CCn1ccnc1 2356657456 GZXPIDRBTSMLNA-WOJBJXKFSA-N 487.601 2.040 0 1 JEAF CC(=O)OC[C@H]1O[C@H](O[C@@H]2OC=C(C)[C@H]3CC[C@H](C)[C@@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356771389 WRILMBKQMSIVJG-GVQGCYROSA-N 498.525 2.009 0 1 JEAF O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)N(CCO)Cc1ccccc1 8583692 GSNYYRMZTPMOMC-UHFFFAOYSA-N 495.557 2.094 0 1 JEAF Cc1ccnc(SCC(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)n1 21703436 HWZNIOVYQBMMQT-UHFFFAOYSA-N 460.604 2.101 0 1 JEAF CCC(=O)N(c1ccccc1F)C1(c2nccs2)CCN(CCn2nnn(CC)c2=O)CC1 26568514 XAGYZXZRWOVGLF-UHFFFAOYSA-N 473.578 2.490 0 1 JEAF CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 27861987 GUYJHQLZHPGAGE-FGZHOGPDSA-N 464.566 2.223 0 1 JEAF CC[C@H](COC)Nc1nc(N2CCN(C(=O)c3cnccn3)CC2)nc2cc(OC)c(OC)cc12 82118366 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Cc1c([C@@H](O)CN2CCC[C@H]2CN[C@@H](CO)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O 205634689 KUVBLHGXBKKWKR-HDBFHEOPSA-N 480.561 2.465 0 1 JEAF CCC[C@H](C(=O)NCC1CCCCC1)N1C(=O)C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)OC 253638205 HNZQJVRORUVAMK-YPAWHYETSA-N 471.598 2.353 0 1 JEAF CC(C)[C@@]1(n2cc(CNC(=O)c3ccc(N)cc3O)nn2)Oc2cc3oc(=O)ccc3cc2C1=O 473089558 RWUYSUUEKXSOMU-XMMPIXPASA-N 475.461 2.186 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc5nc(O)[nH]c5cc4[nH]3)cccc12 586934690 HZRGBGISKFDNEJ-SFHVURJKSA-N 493.549 2.259 0 1 JEAF CO[C@@]1(C)Oc2ccc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2O[C@@]1(C)OC 653690004 RWFNXGRTBFLSPT-LEWJYISDSA-N 463.512 2.174 0 1 JEAF C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1F)C(=O)N1CCN(c2cccc(C)n2)CC1 1857757441 ARHYUUNSDCDOJQ-QHCPKHFHSA-N 495.599 2.378 0 1 JEAF C[C@@H](CCCC(O)(CO)CO)[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 2356389795 HPLSPEXKVCTFLL-GESRNVTASA-N 468.675 2.470 0 1 JEAF COc1cc(CCCO[C@@H]2C[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 2356522837 VQAALSWNEMBLIX-FUFTYFEXSA-N 486.517 2.250 0 1 JEAF COC(=O)C=C1C[C@H](C)[C@H](C)[C@H](OC(C)=O)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3 2356604841 IHGCEHKNZOZFOE-ACZCARINSA-N 474.462 2.167 0 1 JEAF CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C 786908 OACLPLNKCVAGRH-VGOFRKELSA-N 452.555 2.096 0 1 JEAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 788469 SNYLZKWSTNGNDN-WXFUMESZSA-N 479.577 2.161 0 1 JEAF N#Cc1ccc(S(=O)(=O)NCc2ccc(CNS(=O)(=O)c3ccc(C#N)cc3)cc2)cc1 16093164 HUEYDHAUKNGOJV-UHFFFAOYSA-N 466.544 2.387 0 1 JEAF COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@H]1C 36066434 AQDAEISMOBCBMF-UEGCWBBNSA-N 497.592 2.126 0 1 JEAF C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCO)C(=O)N1 87529560 ONGSLGFACDWAIV-JXBKHNGISA-N 493.645 2.349 0 1 JEAF in-vitro CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95772185 GOTBAIXNEHVFNA-QSNWEANLSA-N 485.647 2.073 0 1 JEAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@H]2N1Cc1nccs1 95881258 ICCHVEINTBLEBU-PJIZGREPSA-N 480.590 2.280 0 1 JEAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2Cc1nccs1 95884644 HSQWCVQVATZDQW-SQMBMXPBSA-N 477.590 2.057 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Cc2ccccc2)O1)NC1Cc2ccccc2C1 95887787 JKLIXGQQXOXZKK-ZJSPYRCASA-N 478.589 2.039 0 1 JEAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95888096 FVIUGJIVDURANE-KAGYGMCKSA-N 473.570 2.349 0 1 JEAF COc1ccc(Cl)cc1CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12 143885705 HTCNCOQKNSEUGU-KXBFYZLASA-N 484.944 2.480 0 1 JEAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1-n1cccn1 145185869 JMJOZJJSEFMDEK-GPLLRDDGSA-N 470.497 2.238 0 1 JEAF Cc1csc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C[C@H](CO)O[C@H]3c2ccc(Cl)o2)n1 209537896 WVKUDVCQBHXDKZ-QGHHPUGFSA-N 462.915 2.198 0 1 JEAF COc1cncc(-n2c([C@H](C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1 220886385 VDVLPUFQZDYPCJ-JTQLQIEISA-N 463.889 2.442 0 1 JEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1 586940614 YNHRPIOZKWVESW-SFHVURJKSA-N 460.487 2.351 0 1 JEAF COCCN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)C(=O)c1nn(-c2ccccc2)c2c1CCC2 618014707 FMRBHJBTAWDZPF-CBQOVEMMSA-N 451.571 2.054 0 1 JEAF C[C@H]1[C@H](C)CC[C@@H]2C[C@H](CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)N[C@@H]12 618016612 JXWGUMXERDBJQJ-QVUQUMENSA-N 477.627 2.014 0 1 JEAF COC(=O)N1CC[C@]2(N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)[C@](C)(C(=O)OC)C1 962634983 NJPVZPISNSSFCZ-MDASCCDHSA-N 460.405 2.031 0 1 JEAF COC(=O)[C@]1(CC(=O)c2c(C)nn(C)c2C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962648683 WNWSKRMMVMTAHP-RPBOFIJWSA-N 464.522 2.325 0 1 JEAF O=C(O)CC[C@]1(c2cc(F)c(F)cc2Cl)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963217615 HGITVICQSCTSLM-QYWGDWMGSA-N 464.856 2.208 0 1 JEAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34C)[C@@](C)(O)C1=CC(=O)O2 2356406629 BBUCRDWWTBEVMK-PVUMWWPUSA-N 480.554 2.024 0 1 JEAF O=C(CSc1nc2nccnc2c(=O)n1CCc1c[nH]c2ccccc12)NC[C@@H]1CCCO1 9405274 LWVBVVUZWCQYBI-INIZCTEOSA-N 464.551 2.298 0 1 JEAF Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1 13818791 IZHNKWOIPOSFTL-UHFFFAOYSA-N 493.545 2.085 0 1 JEAF NC(=O)[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCOCC1 26272232 GYBYVAWSKLUTMU-UCFCWBNQSA-N 462.550 2.250 0 1 JEAF CC(=O)N[C@H](O)CCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 29389307 MIWKBPHMEDNABW-XMMPIXPASA-N 465.550 2.494 0 1 JEAF CC(=O)SC[C@@H]1[C@H](c2ccc3c(c2)OCO3)C[C@H](C(=O)NCC(=O)OCc2ccccc2)N1O 35270682 HGABMNDIYGDWKT-XUVXKRRUSA-N 486.546 2.470 0 1 JEAF biogenic Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(Cc4cccc5c4OCO5)CC3)cc1CC2 40848414 KKJSKTPDUMVWJV-UHFFFAOYSA-N 460.538 2.159 0 1 JEAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144640 VDWAYEVRMYLPBL-UHFFFAOYSA-N 459.547 2.128 0 1 JEAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 82182343 QPXNTDVRFLEGBV-ACIOBRDBSA-N 498.624 2.058 0 1 JEAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O3)cc1 95730656 LXUHOAUTESRKLV-MSYCTHLASA-N 468.598 2.297 0 1 JEAF CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95888254 ZADQECABAFRODQ-FNHZYXHNSA-N 458.540 2.302 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F 95901526 ILIPRRONQGJVHL-HUOQQOJOSA-N 465.428 2.397 0 1 JEAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101034937 FCGHMWYAKRLIIN-DVECYGJZSA-N 465.462 2.231 0 1 JEAF CN(C)c1cc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc(C(F)(F)F)n1 116822417 USSWCJBLIIGXQA-OKILXGFUSA-N 490.465 2.490 0 1 JEAF COc1ccccc1N1CCN(CCCON2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@@]3(OC)CC2)CC1 169370916 UIPXVRQAUIPYIL-PXOHRUDZSA-N 455.555 2.105 0 1 JEAF O=C(C[C@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO 195390859 WFWFNPMEAYYDAZ-NSAPANCJSA-N 460.546 2.374 0 1 JEAF Cc1c([C@@H](CO)NC[C@H]2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O 261129630 KUVBLHGXBKKWKR-JHTITAFHSA-N 480.561 2.465 0 1 JEAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C[C@@H]1CCCO1 587197063 HSMODODSBAEGBA-INIZCTEOSA-N 480.587 2.500 0 1 JEAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587205584 CFOKVMGAXRIQOC-LJQANCHMSA-N 488.522 2.026 0 1 JEAF COc1cccc(-n2c(N)c([C@@H]3c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)c(O)nc2=O)c1 962628776 CVOUCQMHFSHBRU-RXFWQSSRSA-N 487.516 2.265 0 1 JEAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170409 AFBKECVMNIPQPO-XIKOKIGWSA-N 459.808 2.067 0 1 JEAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(CNS(=O)(=O)c4cccc(Cl)c4)CC1)[C@@H](C3)C2 1772645300 OCZQUZNVRYTEAA-UAASOLKGSA-N 466.003 2.195 0 1 JEAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)C4CCCC4)c(=O)oc3c2C)OC1(C)C 1857594504 DJYZBWAMRBYOAS-XNSSQMBPSA-N 461.511 2.481 0 1 JEAF CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](O)C(=O)[C@H](C)[C@]21CC[C@](C)(CCO)O1 2356606213 HMFMAEXXECBEBP-BOVPBMDDSA-N 454.560 2.174 0 1 JEAF COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1 95605085 SKGYYFBYLQDJLU-WSOYEBOPSA-N 469.582 2.011 0 3 JEAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1 22932395 LCCPHXWRAPZDSN-OAQYLSRUSA-N 468.623 2.321 0 1 JEAF COc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2-c2cccc(CN3CCCC3)c2)cc1 25412990 OZEGCECZORRFCV-SBFWRKJZSA-N 490.564 2.082 0 1 JEAF biogenic Cc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 34821014 PLNHPUBMALZHGX-UHFFFAOYSA-N 460.469 2.363 0 1 JEAF Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(-c4nnn[nH]4)c3)C2=O)cc1 36380218 MYGHXVBIAHVAJW-MOSHPQCFSA-N 468.477 2.497 0 1 JEAF COC(=O)[C@H]1C/C=C/Cn2cc(c3ccccc32)CCCC(=O)N[C@H](CCCCN)C(=O)N1 40896572 KNTOEKXNALOQDF-LDAIYTRBSA-N 454.571 2.196 0 1 JEAF Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O)N(C)C 66076257 CAFCSDYYXKUWSC-GOTSBHOMSA-N 467.566 2.026 0 1 JEAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCCC5)cc4C(=O)N3C)O2)CC1 95868912 DLEBKRDGHUPGPZ-FJIJXJHWSA-N 498.624 2.360 0 1 JEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]1CO2 95888246 GVAXRWKVSZEJMW-KJXAQDMKSA-N 486.613 2.408 0 1 JEAF O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2C1CC1 96286293 LTOWPJRVFSJNJT-UHFFFAOYSA-N 472.549 2.140 0 1 JEAF COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@H]2CO)ccc1OS(=O)(=O)O 535384778 VDMHTGWQLREBFW-XLFKERSISA-N 452.437 2.193 0 1 JEAF in-vitro CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(F)cnc(Cl)c4[nH]3)CC2)CC1 586956216 ZVXOYKFXQOZXPZ-UHFFFAOYSA-N 458.947 2.063 0 1 JEAF O=C(O)CNS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605618 DEHXJSAUMDYMEG-SIKLNZKXSA-N 455.444 2.458 0 1 JEAF CCn1cccc1[C@@H]1c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 962048243 XJQGSOGEFQZWBL-HVCNVCAESA-N 474.561 2.289 0 1 JEAF CNC(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C 1772615907 CQFIBJVJOHYUIF-IBGZPJMESA-N 493.951 2.367 0 1 JEAF Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857619069 RYTXQEPPIYWOGU-UHFFFAOYSA-N 471.443 2.498 0 1 JEAF CCOC(=O)N1CCC(NC(=O)C2=CNN3C2=N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)CC1 104012924 LODFHVOMGDPCOS-GOEBONIOSA-N 455.437 2.495 0 3 JEAF CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C 1488296 UBCBHGGCRITWCL-UHFFFAOYSA-N 483.594 2.345 0 1 JEAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NC4Cc5ccccc5C4)CC3)ccc2s1 22932438 CXEPFTFIQJKNIY-JOCHJYFZSA-N 480.634 2.246 0 1 JEAF CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)N[C@@H]3CCC(=S)O3)cn2)CC1 26650111 AYFZQZMQXCOBAB-IBGZPJMESA-N 468.583 2.453 0 1 JEAF CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)C3=C[C@@H]4CCO[C@@H]4C=C3)c3ccccc32)CC1 49036945 PTMJIKPPEHPYSH-JWNTYJGQSA-N 457.596 2.331 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1)N1CCOCC1 95887833 VMOCTUISBGPURH-ASDGIDEWSA-N 481.593 2.107 0 1 JEAF CCc1nn(Cc2ccnn2C[C@H](O)CO)c2cccc(NC(=O)c3cnc4ccccn34)c12 117894088 WTSHRQHQDOBZTF-KRWDZBQOSA-N 459.510 2.097 0 1 JEAF O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H]3CCCO3)s2)s1)[C@H]1CCCO1 169697738 WDURVZJQAQLJGH-VXGBXAGGSA-N 452.562 2.190 0 1 JEAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@H]4NCc5ccccc54)CC3)nc2c(F)c1OC 210815259 ZSCLSGUUDVGMSC-QGZVFWFLSA-N 466.517 2.252 0 1 JEAF O[C@H]1CCC[C@@H]1Nc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNCC3)n2)n1 224864698 KEENMEQOTGVAOA-UWJYYQICSA-N 457.542 2.007 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 299879728 LDOBOJSJGOWBDP-GNAJVNNASA-N 464.559 2.009 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Cl)ncnc4[nH]3)cccc12 586938746 XMKGZIROOYNXPZ-ZDUSSCGKSA-N 473.946 2.121 0 1 JEAF O[C@](Cc1cn(Cn2ncc(CC3CCCCC3)n2)nn1)(Cn1cncn1)c1ccc(F)cc1F 1857598704 MFYQMANFMDADGT-HSZRJFAPSA-N 483.527 2.498 0 1 JEAF 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COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1 769455 ZKTYLNXGFQGSQP-LADGPHEKSA-N 452.555 2.301 0 1 JEAF O=C1Nc2ccc(-c3ccccc3)cc2C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@@H]12 5396291 WGQRIXNYFNYKPI-QHCPKHFHSA-N 489.553 2.433 0 1 JEAF biogenic CC[C@@H](O)CN1C(=O)N(C[C@H](O)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 14908056 BUZLNNRMOXQFFF-FAEUJZKVSA-N 470.610 2.210 0 1 JEAF CC(C)C[C@H](N[C@H](O)[C@@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 27886284 CMUWFJKNQOZJLH-CEXWTWQISA-N 473.507 2.467 0 1 JEAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)C3=C[C@@H]4CCO[C@@H]4C=C3)c3ccccc32)CC1 49036943 PTMJIKPPEHPYSH-AMHTUMDSSA-N 457.596 2.331 0 1 JEAF COC(=O)[C@]1(OC)C[C@@H](O)[C@H](O)[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)O1 65743372 ZPKHHOXWTUSRFI-JKBKZWBZSA-N 468.395 2.296 0 1 JEAF CN1CCc2nc(C(=O)N[C@H](CNC(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)O)sc2C1 71330075 XXWCGOJZFTXPAB-ZDUSSCGKSA-N 475.958 2.269 0 1 JEAF COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO 82196861 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O=C1NC[C@@H](CCCCN2CCN(CCC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O 95599167 GRJCGBCEAHGVGW-HSZRJFAPSA-N 482.625 2.325 0 3 JEAF CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2 768126 WTHNOBLHHFUZAJ-LADGPHEKSA-N 499.608 2.391 0 1 JEAF O=C(N[C@@H](CNC(=O)C1=NO[C@@H](CCCCNc2ccccn2)C1)C(=O)O)OCc1ccccc1 13803621 QMDYBRLNVNFYOG-ICSRJNTNSA-N 483.525 2.305 0 1 JEAF CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cnccn2)C1 82198903 ZSMOLEUFEZXLFM-HKUYNNGSSA-N 472.542 2.219 0 1 JEAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCc4ccccc4)CC3)ccc2s1 95605940 LOIOXQGQSFDTMG-HXUWFJFHSA-N 454.596 2.278 0 1 JEAF CC(C)NC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95711618 JURWRXIXRXYQLW-GRDNDAEWSA-N 492.436 2.268 0 1 JEAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95728723 CJAVXSYFNMBGRL-FVJLSDCUSA-N 461.584 2.386 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(Cl)cc1 95886856 KLOUJDPVGPBPRV-KJJMTIBFSA-N 473.957 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0 1 JEAF COCCN/C(=C1/N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1I 1857653350 KBLQEIDQNVDLNI-WUKNDPDISA-N 468.295 2.194 0 1 JEAF CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 253995365 WKJJKOCFFPMSNU-YUXAGFNASA-N 450.583 2.371 0 3 JEAF COc1cc2nc(N(C)CCN(C)C(=O)c3ccncc3)nc(NC[C@@H](C)O)c2cc1OC 82118248 OKNHGJAWHMUONX-OAHLLOKOSA-N 454.531 2.043 0 1 JEAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)C1 82197614 JVCJFGQVMBXEMO-FKBYEOEOSA-N 453.539 2.249 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C 95679575 CNNNTJNIRYNNPO-PMAPCBKXSA-N 488.629 2.319 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1cncnc1 95700909 WUZBQMMLMQTKIE-KHCICDEESA-N 497.621 2.439 0 1 JEAF COC(=O)[C@H](C)N[P@](=O)(Oc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F 103146427 RXGRWLDVWJKIHZ-HREJQZHESA-N 461.354 2.208 0 1 JEAF CO[C@@H]1CN2C[C@H](C)N(C(=O)N3Cc4c(NC(=O)c5ccccn5)n[nH]c4C3(C)C)C[C@@H]2[C@H]1C 149398839 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CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(oc(=O)c3ccccc32)c1C)C(=O)O 33786577 FLVKNLJMPJFGOU-LRTDBIEQSA-N 454.479 2.365 0 1 JEAF biogenic NCC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O 40632266 HLQUMQYHNXNKGR-JOCHJYFZSA-N 467.533 2.457 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCC(C)(C)N(C)C 82071238 FSRRLGGQPBAMNH-LJQANCHMSA-N 476.599 2.459 0 1 JEAF C[C@H]1CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1 95856623 HNAHSZOZZNPVNF-YWNPBTLJSA-N 499.674 2.415 0 1 JEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 95900235 ZUFBUKYSNNXFMC-RIPRBREISA-N 474.517 2.430 0 1 JEAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cc(F)ccc3F)O[C@H](CO)[C@@H]1O2 95901579 PTZKUMYBXIPSAJ-NDZNVJBZSA-N 489.519 2.166 0 1 JEAF COC1=NN=C2N=C[C@H](NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)C=C21 95921306 AJASXPMSFTXFNS-LLVKDONJSA-N 459.434 2.247 0 1 JEAF in-vitro COCCNc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccccc3)c1-2 112940858 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478.515 2.463 0 1 JEAF O=C(O)c1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1 50714520 HTQBCRHRODXYLE-JKSUJKDBSA-N 467.526 2.038 0 1 JEAF biogenic CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95688161 IRMFYZDMRJSMLH-SEPYTNNBSA-N 475.586 2.404 0 1 JEAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95703310 JGYCRRXSUSVBTQ-HOIFWPIMSA-N 494.585 2.366 0 1 JEAF Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95710934 ADJWDKSGFWCYHL-FGSXEWAUSA-N 496.651 2.322 0 1 JEAF CCOC(=O)C(C(=O)OCC)N1C(C)=C(C(=O)OC)C(c2ccccc2)C(C(=O)OC)=C1C 103258821 UMIZHPKKPHKEMD-UHFFFAOYSA-N 459.495 2.475 0 1 JEAF COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCOCC4)C(N)=N3)c2)nc1 217749590 YSBNTVJQNMAZMP-NRFANRHFSA-N 476.530 2.032 0 1 JEAF COc1ccc(Cc2nn(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)cc1 299830810 PFYZKSZKZYIQMO-UHFFFAOYSA-N 478.530 2.282 0 1 JEAF 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JEAF CC[C@@H](C)CNc1nc2c(SCc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13607481 IQCRGCZEJFBSRU-VIEUHXQJSA-N 459.572 2.188 0 1 JEAF CNc1nc(Cl)nc2c1ncn2C[C@@H](COC(=O)c1ccccc1)COP(=O)(O)O 27653001 LQZORMWFCCUOCK-NSHDSACASA-N 455.795 2.104 0 1 JEAF CC(C)[C@H]1NC(=O)[C@H](C)[C@H](O)C[C@@H]([C@@H](C)CCCC[C@H](C)O)OC(=O)[C@@H]2CCCN2C1=O 29041896 JKARYSQDCYPQGG-LWRBVXSGSA-N 454.608 2.008 0 1 JEAF COc1cc(O)c2c(c1C)C(=O)OC[C@H](CO)CCC(=O)N[C@H](c1nc(C)no1)CSC2 71319192 ZGZCEIZHBJQVGJ-ZFWWWQNUSA-N 465.528 2.050 0 1 JEAF CCC[C@H](NS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)C(=O)NCCN1CCOCC1 73312614 TXYZGTZJQNTLIK-QHCPKHFHSA-N 490.626 2.020 0 1 JEAF CCOc1ccc(CNc2c3n(c(=O)n(CC(=O)OC)c2=O)[C@H](c2ccccc2)CN3)cc1 82209720 SKDNDTAMESLMKI-IBGZPJMESA-N 450.495 2.209 0 1 JEAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 82220068 CKVHYZVERQEHJC-WTIAFYNJSA-N 489.613 2.366 0 1 JEAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC 82235984 DLCBOPSAYRDTJM-PMACEKPBSA-N 476.643 2.128 0 1 JEAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C 82236278 DMWNMTRDPSXDHO-NHCUHLMSSA-N 458.603 2.421 0 1 JEAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO 95677422 XDPGLRIFEVLTPI-OZOXKJRCSA-N 463.556 2.094 0 1 JEAF CN(C)c1cc(N2C[C@@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)nc(C(F)(F)F)n1 116821909 UQVBWHBTBGUFNT-ZIAGYGMSSA-N 490.465 2.490 0 1 JEAF CO[C@@]1(C)C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4ccncc4F)sc3N)cnn2C)C1 169699494 MANBEQADBDICGR-GTJPDFRWSA-N 474.566 2.245 0 1 JEAF CN1CCc2nc(C(=O)N[C@@H]3CCNC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 253665355 IXZPJIUGSCCDCQ-CRAIPNDOSA-N 473.002 2.156 0 1 JEAF CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OC[C@@H](O)CO)cc4Cl)n3)CC2)C1 299839812 ZKWDKZAMLVPGBD-AWEZNQCLSA-N 482.940 2.346 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 299877050 GQXUTICLVZWWBZ-BKULYWANSA-N 495.576 2.241 0 1 JEAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NC(=O)Nc4cccc(F)c4)[C@H]3O)c2cc1OC 2356296261 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COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CCN(C(=O)CN(C)C)CC1 95867854 YSVODDHIUQNYBN-DEOSSOPVSA-N 498.668 2.384 0 1 JEAF COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)C1CCCC1 95881567 SEDOFMLHYRNKHQ-MYSJAJEPSA-N 497.567 2.097 0 1 JEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccccc1 95884918 SAIBSAHLIFBZIR-CQIJRDABSA-N 456.514 2.282 0 1 JEAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO)c1ccccc1 95905321 OHFYHQXGQPRZCD-RLLQIKCJSA-N 452.960 2.347 0 1 JEAF CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)nc(N3C[C@@H]4CC[C@H](C3)O4)n2)cc1 101336404 DRLPSCVXYGOKDE-CADBVGFASA-N 451.531 2.025 0 1 JEAF CC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@H]1C)[C@@H](O)[C@@]1(O)[C@H](/C=C(/C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C 140325022 XBFIQCYRZMSKPN-CRKQNCQQSA-N 450.528 2.072 0 1 JEAF CCCCCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 169340676 CIYQAMNYFBSTRE-MQWOMMRVSA-N 468.631 2.300 0 1 JEAF 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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)c1ncccc1C 961790269 UJPUZJHBSKWSAA-IBGGVINMSA-N 486.572 2.345 0 1 JEAF Cc1nc([C@](C)(CS(C)(=O)=O)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(Cl)cn2)no1 1772649055 NYIPIZUMPGDAEE-AYVTZFPOSA-N 470.857 2.446 0 1 JEAF CC(=O)O[C@@H]1C(=O)[C@H](C)[C@]2(CC[C@](C)(CCO)O2)[C@]2(C)CC[C@H](OC(C)=O)[C@](C)(CO)[C@@H]12 2356333026 MYEXTFGVXYPLIN-XYVUFHTGSA-N 454.560 2.174 0 1 JEAF CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2Cc3c(C)ccc(C)c3[C@H]3[C@@]24CO[C@@]3(O)[C@@H](O)C2(CC2)[C@@H]14 2356445927 STRRLWSZGQUEPP-WHRMHQSCSA-N 456.535 2.303 0 1 JEAF CCN(CC)C(=O)C[C@@H]1c2nc(NC(=O)COC)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356480431 CVKHCZRTWQQZHF-ZJGLVFBPSA-N 467.632 2.402 0 1 JEAF COC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@H]3Cn2cc(CN(C)Cc3ccccc3)nn2)CC1 2356842611 MWOHQWMISTWNHE-ZKMPZPQNSA-N 494.640 2.032 0 1 JEAF O=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1 13760671 AGFZKGRTVAVKSP-UHFFFAOYSA-N 481.413 2.025 0 1 JEAF 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C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]21 96901395 RRYSZHFLILWJHG-XVTGHPKLSA-N 455.507 2.192 0 1 JEAF COc1ccccc1[C@H]1[C@@H](C(=O)c2sc(C)nc2C)C(=O)C(=O)N1CCCN1CCOCC1 100283125 PUYBXGCSCURIFO-PMACEKPBSA-N 471.579 2.442 0 1 JEAF Cc1nc([C@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1 149220829 XMJHLMQVVMGQAP-KRWDZBQOSA-N 462.450 2.281 0 1 JEAF Cc1ccc(NS(=O)(=O)C(C)C)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12 166160257 AGMMIUBUVNSKIZ-UHFFFAOYSA-N 456.576 2.374 0 1 JEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 299880798 MWJORCWBFBDVCY-ZZOQKNASSA-N 464.559 2.009 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1C 473171476 YSLZIEURPNRRMB-JLMWRMLUSA-N 488.527 2.370 0 1 JEAF COC1=CCCC[C@@]12c1cc(O)ccc1C[C@@H](C(N)=O)N2C(=O)[C@H](Cc1ccccc1)NC(C)=O 961955837 WVYPHTKEQDODID-VMODYCNZSA-N 477.561 2.288 0 1 JEAF CSc1ccccc1[C@]1(CCCC(=O)O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 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CCCNCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 26949283 CYGHPPAJLHDGDT-SANMLTNESA-N 477.517 2.350 0 1 JEAF C[C@]1(CCO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 36378981 MHRXJYCBHPYIQC-KQSCSFEZSA-N 482.614 2.227 0 1 JEAF CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 82237174 BHQJKJRJVSTZJJ-HTAPYJJXSA-N 484.622 2.193 0 1 JEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)CN(C)C 95714409 AWGQNBHRTDJZPM-YYDVJCTNSA-N 493.670 2.433 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95727863 HAKSPKZLEOSVQM-PNCHPQGNSA-N 482.581 2.249 0 1 JEAF Nc1ncc(-c2ccc(C3(c4noc(-c5cnn([C@@H]6CCS(=O)(=O)C6)c5)n4)CCC3)cn2)cn1 96175544 SOGPQVQXOYSXEY-QGZVFWFLSA-N 478.538 2.197 0 1 JEAF CC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(F)c(F)c4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 96902573 JJMBYLPVCZSCMW-KREFBHGWSA-N 490.419 2.095 0 1 JEAF 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1 JEAF CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(C)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95834106 ACRMXICSGCOWJN-CSODHUTKSA-N 461.584 2.235 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3cccnc3c2)OCc2cnnn2CCCC1=O 95834747 OLIWWUKSUJJEPA-OHUGHZGNSA-N 480.613 2.483 0 1 JEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O 95859986 WIJHLCNCWFONNF-HYFFOGBASA-N 461.584 2.269 0 1 JEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206066695 LMUGCXQVMRNXCN-KMTWBPPQSA-N 464.942 2.168 0 1 JEAF N[C@@H](N=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586958648 HQPJERAZGREORN-FQEVSTJZSA-N 468.495 2.228 0 1 JEAF C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3Cl)CC2)C1=O 653709157 SPPVESMPRIELSS-WZONZLPQSA-N 460.937 2.429 0 1 JEAF NCCCCN=c1nc2c(ncn2[C@@H]2CC[C@H](O)C2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1 1857606163 LSIPSEUZRYATRJ-RTWAWAEBSA-N 480.617 2.061 0 1 JEAF C[C@H]1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)C[C@H](C)N1 1857610695 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488.527 2.370 0 1 JEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)nccc4[nH]3)cc2)CC1 586956869 XYCYBFITVBLHBL-UHFFFAOYSA-N 464.345 2.240 0 1 JEAF COc1cc2c3c(c1)O[C@@H](c1c(N4CCC(C(N)=O)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O 587438663 PQFUNLOLSCQIBE-HTAPYJJXSA-N 474.517 2.202 0 1 JEAF C[C@]1(c2ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587529969 AKOIGWAOVIGLRZ-NTKDMRAZSA-N 486.546 2.053 0 1 JEAF CNc1ncc2cc(-c3ccc(-n4cncc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1 653861064 MXAFELNVBLICAW-UHFFFAOYSA-N 451.918 2.357 0 1 JEAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H]([C@H](O)[C@H](O)[C@H](O)COCc2ccccc2)N1 962929215 SMVZCOLSCMGZCP-QJEZIUSSSA-N 495.528 2.124 0 1 JEAF CC(C)C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N[C@@]1(C)c1nc3ccccc3c(=O)n12 2356525393 YXZKXQFQFVNJGY-DRCNUSFCSA-N 469.545 2.315 0 1 JEAF Bc1ccc([C@@H]2CC(c3c(C)nc4ccc(B)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)O)cc1 2356707277 OLIKHBIJBSELAC-VWLOTQADSA-N 487.177 2.270 0 1 JEAF O=C(N[C@H]1CN(Cc2ccccc2)CCC[C@@H]1O)c1ccc(OCCN2CCOCC2)cc1 2356851180 QEWCETQWBXKXTB-DQEYMECFSA-N 453.583 2.153 0 1 JEAF CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C 36413334 GUNSRWNFFGPCSU-LJQANCHMSA-N 473.581 2.387 0 1 JEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C 95687784 YSOWHKIPUJOSQK-MFEFFIJZSA-N 475.586 2.404 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C 95690338 OGUHNRNBJHRPNW-IEGUWTFLSA-N 488.629 2.319 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3F)O[C@@H](CO)[C@@H]1O2 95901688 QLCUJBUUXYDXPU-QFEHNZAHSA-N 458.486 2.112 0 1 JEAF CC(C)[C@H]1CN(C[C@H]2CNCCO2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116185676 YATAXXPIEGFCGF-TZIWHRDSSA-N 487.568 2.436 0 1 JEAF N#Cc1ccc2cccc(Oc3nc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)c2n1 205034489 WXODCENIESBQPD-NVNXTCNLSA-N 453.422 2.091 0 1 JEAF COc1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2n1 586937539 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CCCCc1ccc(Nc2nc(O)c3ncn([C@H]4C[C@@H](O)[C@H](COP(=O)(O)O)O4)c3n2)cc1 40651130 WOVWNVGAFSIQDQ-OWCLPIDISA-N 479.430 2.376 0 1 JEAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)nc1 45496880 BCGKDNVEBFBTOU-UHFFFAOYSA-N 493.607 2.446 0 1 JEAF CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 82201462 UAJWHMRFJZAKGB-GOSISDBHSA-N 477.565 2.372 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95690346 OGUHNRNBJHRPNW-IUKKYPGJSA-N 488.629 2.319 0 1 JEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)Cc1ccccn1 95702702 YYRPEDKAYMDRII-KHCICDEESA-N 497.621 2.439 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CN(C(=O)NC(C)C)C1 95867632 ITKAHHPFNIBSCR-FQEVSTJZSA-N 470.570 2.150 0 1 JEAF O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 140231891 RZYQUBFAUUDJDZ-UHFFFAOYSA-N 479.512 2.486 0 1 JEAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(F)(F)F)CC2)c1F 299836366 ZEGAFNHKVYRQSW-UHFFFAOYSA-N 478.424 2.447 0 1 JEAF NS(=O)(=O)c1ccc(NC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1 473088483 OIEZMPAPKNTXMC-UHFFFAOYSA-N 487.365 2.396 0 1 JEAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587128213 KCFSBKMJPRUWKH-UHFFFAOYSA-N 468.461 2.237 0 1 JEAF C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cnccc21 1772627212 SAEPPRMCLROIHM-LBPRGKRZSA-N 473.415 2.465 0 1 JEAF C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(N(C)C)n4n3)CC2)cc1 1857571510 NJGFHJMGHXTUIS-LJQANCHMSA-N 492.628 2.116 0 1 JEAF CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@]2(C)O)[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@H]1O 2356409398 HYNBRMGFDCSWAW-IGNSNSSWSA-N 450.528 2.071 0 1 JEAF COC(=O)N1c2c(ccc(OC)c2OC)[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 2356543525 OUKMTJXIZGCDBO-XJSKLWCYSA-N 472.538 2.223 0 1 JEAF COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl 14680911 PSCSRVBGZZBKIW-AUINUVRISA-N 482.957 2.100 0 1 JEAF endogenous,in-man COC(=O)CCc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 26729658 XSWZYHFLZDMZMT-FHCXTVKWSA-N 478.394 2.138 0 1 JEAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)c3cnccn3)C2)c1 82214349 NCNUMMOHPAKLGH-VWNXMTODSA-N 476.533 2.480 0 1 JEAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95891747 ZDWZTRPKJFMKIW-CBQOVEMMSA-N 467.522 2.464 0 1 JEAF Cn1cnc(C[C@H](Nc2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(N)=O)c1 142605813 ZDERPCQJJSCVAI-IBGZPJMESA-N 475.484 2.416 0 1 JEAF CCCCCC(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 195034708 CIYQAMNYFBSTRE-DIEGKVOKSA-N 468.631 2.300 0 1 JEAF CC1=C(N2CCC3(CCN([C@H](C)[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206790825 TYEGYOCBCGKMJZ-IERDGZPVSA-N 454.523 2.233 0 1 JEAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](OC(C)=O)[C@@](C)(O[C@@H]3[C@@H](C)O)[C@H]2O)c1C 238731768 UKPVUEBWITXZRF-SQUAEOCQSA-N 476.522 2.071 0 1 JEAF O=C(NCc1ccccc1)C1=N[C@@]23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 299825489 MMNHYWPAMYAKGY-IIXVLNHBSA-N 485.584 2.466 0 1 JEAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 299877049 GQXUTICLVZWWBZ-BGWNEDDSSA-N 495.576 2.241 0 1 JEAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCOCCO 4296820 YXPSWYPNLBMJSR-FYYLOGMGSA-N 458.511 2.319 0 1 JEAF CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1coc2ccccc12 14952680 COTMNVZSZLSCRO-IBGZPJMESA-N 457.508 2.280 0 1 JEAF CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCN)CN3c2ccccc2)cc1 66260088 XBUAMERSWUTHMF-UHFFFAOYSA-N 477.609 2.298 0 1 JEAF C[C@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95677444 UDMIDSQAUXVXMN-BCSOYYNPSA-N 453.495 2.489 0 1 JEAF CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95753860 GOTBAIXNEHVFNA-IDVKNYFZSA-N 485.647 2.073 0 1 JEAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95856692 BRYKRAAGJVMQDR-KXNSMUHISA-N 484.553 2.428 0 1 JEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2cncnc2)[C@@H](C(=O)NCc2ccccc2)[C@@H]1CO 95879267 KGMCXGGHLGWQGF-VVPRZSQRSA-N 471.561 2.152 0 1 JEAF Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)Nc4ccccc4)CC[C@H]32)c1 95884877 IZGBOKZQZZVMHV-RLBLXZPPSA-N 474.579 2.322 0 1 JEAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccc3F)O[C@@H](CO)[C@H]1O2 95901684 QLCUJBUUXYDXPU-JUUKQFNXSA-N 458.486 2.112 0 1 JEAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95906818 JSPWRBGXHXNQEZ-YTFSRNRJSA-N 470.595 2.454 0 1 JEAF Cc1nc2c(C)cccn2c1C(=O)[C@H]1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 169687362 JGBRHDKZFQXXSW-ICSRJNTNSA-N 466.563 2.296 0 1 JEAF C[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1 653851523 FBTRDJIPJVBTHV-HNNXBMFYSA-N 471.569 2.174 0 1 JEAF COC(=O)[C@H](Cc1ccccc1)N=c1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Cl)[nH]1 1911585450 OAULFGKSACZQQH-SFHVURJKSA-N 482.928 2.250 0 1 JEAF CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2356285938 ASVJAWCTJGRONQ-PRMBFXIESA-N 489.664 2.474 0 1 JEAF CC=C(C)C(=O)O[C@H](C)[C@@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356656959 PUZMUSCURFTATE-GLSQNDMASA-N 464.599 2.140 0 1 JEAF CN(C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 19172679 JUZJWDXANXGQPZ-LOSJGSFVSA-N 499.681 2.277 0 1 JEAF CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C 26643227 SMVMSLPPAGGLDL-YDLSIGKMSA-N 485.666 2.159 0 1 JEAF COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2)[C@@H]1OC(C)(C)O[C@H]1CO 49072017 CLZGVQMOEWULAZ-HGSOSGBHSA-N 473.522 2.430 0 1 JEAF CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 82165496 NSIDQBUIBWOVMZ-IFMALSPDSA-N 490.670 2.292 0 1 JEAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C 82166368 SYUBXHFEGPAUEQ-STZQEDGTSA-N 490.670 2.373 0 1 JEAF COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216620 ROWSZPXZTIKNTM-UHFFFAOYSA-N 459.547 2.445 0 1 JEAF Cc1cc(C)c(S(=O)(=O)NC[C@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(C)c1 100647055 IPZUHYXCVPMHRF-FIXDAVPBSA-N 452.532 2.403 0 1 JEAF NCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 101503584 PEBCLSVMZAXFNO-IUTIJPMMSA-N 473.581 2.217 0 1 JEAF CN(C)c1nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3C2)cc(C(F)(F)F)n1 116823357 ZGVHEVPXCXMVDN-KBPBESRZSA-N 490.465 2.490 0 1 JEAF CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4Cl)COC5=O)CC3)C2=O)COC1=O 206836538 NPPNFYKHYXQRCK-SFHVURJKSA-N 460.914 2.189 0 1 JEAF C[C@@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C=C(c2ccccc2F)NO1 587157019 QTQLUZYEIXRQFX-DEOSSOPVSA-N 451.502 2.243 0 1 JEAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587218469 JHPFJFVWFWXKHV-IUCAKERBSA-N 470.326 2.425 0 1 JEAF C[C@]1(c2cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587532444 MYLGTXRZARIHNZ-NTKDMRAZSA-N 486.546 2.053 0 1 JEAF COc1nc(N)nc(N2CCOCC2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594659 NMIDLEDALOSMFA-UZLBHIALSA-N 450.451 2.313 0 1 JEAF CCOC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13c1ccsc1CCN3C(N)=O)N2C 962713946 QAMOKEZNSLNCAF-MDCUYGDXSA-N 478.615 2.383 0 1 JEAF COCn1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)nn1 963064342 KQPITMRKNHPSDI-BBTUJRGHSA-N 471.514 2.450 0 1 JEAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCCCC2)on1)N1CCN(C2=CC=C[CH]N2)CC1 2356321122 PSAZLODIJILKOV-VXKWHMMOSA-N 467.638 2.126 0 1 JEAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@@H]2C[C@H](O)CN23)c2ccccc12 2356520878 BVVWVRYDWSTQOL-CVDCTZTESA-N 475.545 2.308 0 1 JEAF CCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(C)=O 2356795790 MLIRJJFFROZHRU-WKDUIQAWSA-N 492.525 2.064 0 1 JEAF O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccccc2F)CC1 2469271 NYPRISWJAQBQBG-MRXNPFEDSA-N 473.530 2.111 0 1 JEAF COC(=O)C[C@@H](CNC(=O)c1nc2c(s1)CN(C)CC2)NC(=O)c1cc2cc(Cl)ccc2[nH]1 71329967 GPHPYSJHXVURFD-AWEZNQCLSA-N 489.985 2.357 0 1 JEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95701425 UFOGIHBDZGCHJT-RZQQEMMASA-N 451.589 2.151 0 1 JEAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95709341 UXAVTYRKUWRXOV-MFEFFIJZSA-N 482.581 2.149 0 1 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C 95861270 HNAHSZOZZNPVNF-XWQURZDVSA-N 499.674 2.415 0 1 JEAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccc(Cl)cc2)c2ccccc21 143927728 VXCSGYDOOVYAHB-KXBFYZLASA-N 454.918 2.471 0 1 JEAF C[C@H]1CN(C2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccncn3)n[nH]c2C1(C)C 149326237 LUDHEPWHESXJOA-CVEARBPZSA-N 482.589 2.196 0 1 JEAF CCOC(=O)CO[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 169339610 WRNCLQKVQCFBJY-LUFHRXKISA-N 466.383 2.082 0 1 JEAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCCCCC4)[C@H]3[C@H](O)[C@]12C 299877290 GZVMKFUJYSPWJA-YZLQTZRESA-N 465.587 2.311 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c(O)nc(O)nc4[nH]3)cccc12 586943588 FWBOHDZPTWESLT-HNNXBMFYSA-N 485.570 2.132 0 1 JEAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CC(N4CCOCC4)C3)n2)C1 653750406 DAWUGVDZIZBVLC-QFIPXVFZSA-N 479.507 2.181 0 1 JEAF OCC[C@@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772575566 DVPDGNOOIPMANR-HUUCEWRRSA-N 456.572 2.210 0 1 JEAF O=C(Nc1cc2oc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12 1857576763 PFCFMZHQWUDEEB-UHFFFAOYSA-N 477.525 2.168 0 1 JEAF CN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(=Nc5cccnc5)[nH]c4cn3)nc2)CC1 1857639345 PPXVFXNMUFFYHK-UHFFFAOYSA-N 498.595 2.312 0 1 JEAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)CCC(=O)O)[C@H]2C(=O)N3)cc1 2356813241 CENYUPLHBFSAFZ-REWPJTCUSA-N 463.490 2.382 0 1 JEAF CN1[C@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 2356827760 IPCVNSIMFMNHTD-MQSCRBSSSA-N 450.539 2.177 0 1 JEAF CCN(CC)c1ncnc2c1ncn2[C@H]1CN(Cc2cc(OC)c(OC)c(OC)c2)C[C@@H](CO)O1 61929928 OYRQORAAULCCAO-FXAWDEMLSA-N 486.573 2.090 0 3 JEAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 2488199 PBVRWSGEXVPOFO-PMACEKPBSA-N 456.587 2.289 0 1 JEAF COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)n1CC(=O)N1CCCC1)n2C 8592066 VOBALCQPALRLNX-UHFFFAOYSA-N 492.532 2.292 0 1 JEAF C[C@H]1O[C@@H](n2cc(I)c3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O 13809489 RJXAUUWXSBQABZ-KRQFVHPKSA-N 458.300 2.420 0 1 JEAF Cc1cc2c(cc1Cl)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1N(C)S2(=O)=O 28765779 DKBXTACYLXRMNF-UHFFFAOYSA-N 479.002 2.062 0 1 JEAF COc1cc2c(cc1OC)N(C(=O)OCCS(=O)(=O)c1ccccc1)[C@@H](O)[C@@H]1CCCN1C2=O 29213439 LKVQQXYGBRJPDD-JTSKRJEESA-N 490.534 2.057 0 1 JEAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC 82144055 LUHGSTJVYATUMM-UHFFFAOYSA-N 469.542 2.296 0 1 JEAF CNC(=N)NC[C@@H]1C[C@@H]([C@H](O)C[C@@H](CCc2cc(OC)c(O)cc2CO)OC(C)=O)CC[C@H]1C 85628280 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1857616133 FKMBSEVMCQVMPX-PZJWPPBQSA-N 479.002 2.150 0 1 JEAF C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C 2356501029 LBBNRFISSBZUDC-NRHKPUIRSA-N 479.658 2.098 0 1 JEAF CN1[C@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 2356827761 IPCVNSIMFMNHTD-XPNTWCBSSA-N 450.539 2.177 0 1 JEAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 786768 VGNHTNSYMXMLJJ-MTNREXPMSA-N 458.603 2.277 0 1 JEAF COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 2492741 OGLBXTMMVHVOEB-QHCPKHFHSA-N 487.597 2.249 0 1 JEAF NCCCNCCCCNCCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)CC1CCCCC1 13835273 ARFQMYXYPXBIKQ-VWLOTQADSA-N 489.705 2.204 0 1 JEAF CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82166220 AKZAFYKBJAXGAD-NYVOZVTQSA-N 458.603 2.277 0 1 JEAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82197909 NBLLACXMDIASHU-MQFRRQCYSA-N 452.555 2.129 0 1 JEAF 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1857597434 LLNCQMGXHNBIJZ-RCGJGYDGSA-N 483.609 2.080 0 1 JEAF COc1ncc(-c2cc(OC3CCOCC3)c3nc(=N)[nH]c(C)c3c2)cc1NS(C)(=O)=O 1857745628 UZVHGBFQKRNLCL-UHFFFAOYSA-N 459.528 2.351 0 1 JEAF CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC1=O 2356584282 ZRUGSOVQAHAWHC-XGIDNMABSA-N 486.657 2.320 0 1 JEAF COc1ccc(OC)c(C(=O)NC[C@H]2CN(c3ccc(N4CCS(=O)CC4)c(F)c3)C(=O)O2)c1 11524765 HAGMGRSTVXJSLH-KRWDZBQOSA-N 491.541 2.167 0 1 JEAF O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1CCNc1ccncc1 25984654 PJQSNWWQURQVHA-AWEZNQCLSA-N 451.961 2.336 0 1 JEAF COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)N[C@H](O)CC4)C2=O)cn1 27548546 YSUOCWJZGZEUQT-RBUKOAKNSA-N 455.515 2.048 0 1 JEAF O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCSC1 36412857 ZUNXCVVMGRVVCM-SFHVURJKSA-N 468.000 2.295 0 1 JEAF COC(=O)CNC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21 64503637 UVFVQDCSWVQFPU-UHFFFAOYSA-N 470.485 2.321 0 1 JEAF CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O 72125170 CHFPCXKQAHKKIJ-UHFFFAOYSA-N 470.595 2.399 0 1 JEAF COc1cc2nc(N3CCCN(C(=O)c4ccoc4)CC3)nc(NC[C@H](C)O)c2cc1OC 82118873 VBLUEXXQHGHVJO-HNNXBMFYSA-N 455.515 2.385 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccccc1 95886459 KZFPINLGSCRLSC-MPJJRAAHSA-N 478.542 2.153 0 1 JEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)nn1 95907447 ZVLPCJONXMQSNV-QMHWCDLVSA-N 451.527 2.006 0 1 JEAF CN1CCN(c2ccc(OC(C)(C)C(=O)N[C@@H]3[C@H]4C[C@H]5C[C@@H]3C[C@@](CC(N)=O)(C5)C4)nc2)CC1 100065648 MVRFQLOMWXUUJU-VODXNHSJSA-N 469.630 2.177 0 1 JEAF O=C(Nc1ccccn1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 145096286 JOSMMVJZGNXVKW-DEDYZTHKSA-N 461.518 2.412 0 1 JEAF Cc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccccc3)C2=S)cc1 169336836 CUVMJKYKDYBVSD-UHFFFAOYSA-N 470.532 2.197 0 1 JEAF O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)N1CCN(C(=O)c2ccco2)CC1 169708442 DDAVCDFLBYSXEM-UHFFFAOYSA-N 495.580 2.345 0 1 JEAF N=C1[C@H](O)[C@@H]2c3ccccc3N3C(=N)[C@H](O)[C@]4(I)c5ccccc5N1[C@H]4[C@@H]23 254224217 OHXRFXUHYNXSGY-PEUATVKMSA-N 472.286 2.181 0 1 JEAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccnc(O)c4[nH]3)cccc12 586934886 FPPXLVYKJPEMJM-QGZVFWFLSA-N 496.597 2.166 0 1 JEAF CCCCS(=O)(=O)N[C@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)C(=O)O 1772587343 ARCNRXVDLJZKKE-HSZRJFAPSA-N 477.627 2.229 0 1 JEAF COc1cc([C@@H]2O[C@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O 2356771401 WVZBECNISZKESY-CVINXBIPSA-N 464.511 2.266 0 1 JEAF C[C@H](O)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@H](C)CO 2356875081 ZZEANNAZZVVPKU-XUXQSSLYSA-N 482.655 2.195 0 1 JEAF CC(C)C[C@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819234 YPDLHOCWYZLMQS-SKPFHBQLSA-N 456.495 2.139 0 1 JEAF Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N4CCC(C(N)=O)CC4)nnc23)cc1 20378174 MSZTZDSMLGINHB-UHFFFAOYSA-N 472.549 2.057 0 1 JEAF C[C@H](N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O 26831010 MISTVBLNTPJKRP-JQWIXIFHSA-N 476.411 2.118 0 1 JEAF CCN(Cc1ccc2nc(CF)nc(O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1 29391718 WZINJLRYRMSOBY-CQSZACIVSA-N 491.501 2.336 0 1 JEAF C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O 36330715 UKMXSMBMZCBNIP-RXVVDRJESA-N 474.602 2.496 0 1 JEAF CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C 42923511 MBEIKKKHBAEUDD-LADGPHEKSA-N 498.649 2.295 0 1 JEAF CCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1OCC 68205057 KBLICPOFCCULHE-UHFFFAOYSA-N 454.527 2.246 0 1 JEAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)C[C@H]4CO)cc3)nn3cccc23)n[nH]1 72178998 JZUMLGZEZIDAPY-DLBZAZTESA-N 494.581 2.022 0 1 JEAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144632 MSVABSVSVOQKJU-UHFFFAOYSA-N 457.531 2.390 0 1 JEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN(C)C)[C@H](C)CO2 95687814 VTYBWLJANUQHAH-NJNPRVFISA-N 476.618 2.319 0 1 JEAF 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452.515 2.469 0 1 JEAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21 95887971 XOSWYVLCOHYXGY-NWSQWKLXSA-N 485.581 2.349 0 1 JEAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95891739 SYGWJDNQUITLCA-QTGUNEKASA-N 499.539 2.498 0 1 JEAF CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95892627 BDCSYBKHYWASFD-BPAFIMBUSA-N 478.498 2.482 0 1 JEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1 95903012 UAPJRYKULVRBJS-PYTYSOFPSA-N 481.549 2.148 0 1 JEAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCC(N)=O)ccc21 101077565 XCBRQLUBWBEIBB-UHFFFAOYSA-N 484.534 2.178 0 1 JEAF Cn1cnc2cc(-c3ccc(N4CCNCC4)cc3)nc(N3CCc4cccc(CO)c4C3)c2c1=O 115626123 OKBCCYWSZITPRY-UHFFFAOYSA-N 482.588 2.460 0 1 JEAF CN(c1ccc(NS(=O)(=O)c2cccnc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149061632 KQYARIZVOOYXLN-MRXNPFEDSA-N 450.528 2.264 0 1 JEAF COC(=O)c1cccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586935894 KASYRNAJQCXXTR-MRXNPFEDSA-N 485.971 2.457 0 1 JEAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 586952997 PGZFXISBYVDDBP-LBPRGKRZSA-N 481.966 2.223 0 1 JEAF COCCNc1nc2ccccn2c(=O)c1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962649598 XXBAVELVFBVUKM-QFQXNSOFSA-N 473.533 2.489 0 1 JEAF CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(F)cc1 61921718 VCGXUCHUIWRQIP-NRFANRHFSA-N 494.567 2.451 0 3 JEAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2cccnc2c1 61945553 OLIWWUKSUJJEPA-ZYLNGJIFSA-N 480.613 2.483 0 3 JEAF CS(=O)(=O)c1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1 35275435 HAUORGHEYRCDAG-GOSISDBHSA-N 454.556 2.131 0 1 JEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(CC2CCCC2)C1 95865755 SDNQKWNRTSREFX-QHCPKHFHSA-N 482.625 2.128 0 1 JEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(F)cc1 95885034 NCTKGAFXJZHGHT-LBVMUVSTSA-N 474.504 2.421 0 1 JEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO2 95892101 BBIRUGJCWYQATA-SYYKKAFVSA-N 489.617 2.057 0 1 JEAF COC(=O)CCc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 169334593 XSWZYHFLZDMZMT-RCUPAQGPSA-N 478.394 2.138 0 1 JEAF COCCN(C(=O)c1csc(-c2ccsc2)n1)[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)[C@@H]1N 207254520 DMEPMGYOFOUSKA-ROUUACIJSA-N 485.591 2.366 0 1 JEAF CCc1nc(C(N)=O)c(Nc2ccc(OC)c(N3CCN(C)CC3)c2)nc1N[C@H]1CC[C@H](O)CC1 261153750 PLCZCZWCIOPXGS-SAABIXHNSA-N 483.617 2.357 0 1 JEAF CC[C@@H](COC)Nc1nc(N2CC[C@@H](NC(=O)c3cnccn3)C2)nc2cc(OC)c(OC)cc12 299885675 VUYHVDHDNWCJEY-JKSUJKDBSA-N 481.557 2.283 0 1 JEAF CC(C)n1cnc2cnc(NC(=O)N3CCCc4cc(CN5CCN(C)CC5=O)c(C=O)nc43)cc21 1772651454 PRABSFBUSGYEAM-UHFFFAOYSA-N 490.568 2.478 0 1 JEAF COC(=O)Nc1ccc(-c2ccc3nc(C(=O)c4nnc(CNS(N)(=O)=O)o4)sc3c2)cc1 1772651931 DMPVUNBZJQKAFR-UHFFFAOYSA-N 488.507 2.049 0 1 JEAF O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)C1 2356639194 HSTCDGSPTYQRTA-UQVNRYHBSA-N 488.679 2.018 0 1 JEAF Cc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)c1 36385516 UOJWUFGSPDQIGT-ZBFHGGJFSA-N 475.596 2.225 0 3 JEAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)c3cc(F)cc(F)c3)cc2c1 13776190 DEGSDJIFZLDNIE-INIZCTEOSA-N 458.421 2.447 0 1 JEAF CN1CN(CC(=O)OC(C)(C)C)C(=O)N(CC(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C1=O 35070564 ZHQPYUNBQDKSPL-SFHVURJKSA-N 461.559 2.435 0 1 JEAF CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CCc1ccccn1 36520087 GAMTZJAHNULQKC-UHFFFAOYSA-N 451.502 2.206 0 1 JEAF CCNCCCCNC[C@H]1C[C@@H]1CNCCCCNC[C@H]1C[C@@H]1CNCCCCNCC 72182622 ZABSGYSVDMBLTO-VEYUFSJPSA-N 452.776 2.177 0 1 JEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(c3ccccc3)CC2)nc1 73293109 IIXRYDSDAGBOCO-UHFFFAOYSA-N 469.615 2.467 0 1 JEAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCc1ccccc1N 82071000 CGFHJGYAEXZKCN-OAQYLSRUSA-N 481.578 2.474 0 1 JEAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccc3c(c2)OCO3)O[C@H]1CO 95676304 RAMPQQLLROWEJQ-NRJQMVOHSA-N 471.510 2.274 0 1 JEAF CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101034936 FCGHMWYAKRLIIN-YADARESESA-N 465.462 2.231 0 1 JEAF Oc1nc(O)c(I)c(-c2nc3cc(I)cnc3[nH]2)n1 587182160 MGICZKZHCLPXGM-UHFFFAOYSA-N 480.991 2.035 0 1 JEAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21 587491646 MRPQYYJIGKCZMT-HSZRJFAPSA-N 472.519 2.178 0 1 JEAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587615125 WBYSOCUYCBDXDX-BPXKWBHBSA-N 487.511 2.487 0 1 JEAF COc1ccc2c(c1)[C@@]1(C(=O)N2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963702495 JTRKOBYDXSNXNG-JEYPMZLKSA-N 487.512 2.004 0 1 JEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](CCCO)(c2cccnc2)N1 963728691 HTSOEQRRJSNFLP-NLJOTIRTSA-N 475.545 2.130 0 1 JEAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](OC(=O)CC(C)C)(O3)[C@](C)(O)C[C@@H]2OC(C)=O)OC1=O 2356390459 COGUWKMLQVJUCV-LWZKNFMGSA-N 480.510 2.228 0 1 JEAF CC1=C(CO)[C@H](O)[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=C[C@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]13 2356542448 RCKPMDAOJSMYQM-CGQQVSQCSA-N 467.606 2.284 0 1 JEAF OC[C@H]1O[C@H](O[C@H]2CCCCc3ccc(c(O)c3)Oc3ccc(cc3)CC2)[C@@H](O)[C@H](O)[C@H]1O 2356586699 LBTRYJKNVASGDU-HHKUQFBMSA-N 460.523 2.029 0 1 JEAF CC=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)[C@H](OC(C)=O)C[C@H](O)[C@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]21 2356634662 JNCLQRFUXBSXMH-QJAINSGLSA-N 464.511 2.008 0 1 JEAF C[C@](O)(CC(=O)O)CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO)C3 2356809158 ANWUFUZNDVSTAG-XUNINTGCSA-N 480.598 2.461 0 1 JEAF CNC[C@]12C=C[C@@H]3[C@@]4(O)C(C(=O)O)=C5C[C@H]6CC[C@H](CCCC[C@@H]4OC)[C@]53[C@]61CN(C(=N)NC)CC2 2356824961 HAFKTYSWMBEXLK-SZLIMXLGSA-N 498.668 2.356 0 1 JEAF O=C(O[C@H]1CNC[C@@H]1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 3929209 MKPSMRQVGPTYRL-BTYIYWSLSA-N 493.468 2.426 0 1 JEAF COc1ccccc1N1CCN(CCCNC(=O)[C@@H]2CCC(=O)N2C(=O)c2ccccc2)CC1 40918529 BMDCMZGTPYLHAZ-QFIPXVFZSA-N 464.566 2.155 0 1 JEAF in-vitro CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCCC1)CC3 82201168 AUDVZNLVKCLBOV-KRWDZBQOSA-N 484.601 2.107 0 1 JEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95711612 JURWRXIXRXYQLW-ZQIUZPCESA-N 492.436 2.268 0 1 JEAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]2N1Cc1nccs1 95879338 CUSSVCSQUMKXPX-LBVMUVSTSA-N 480.590 2.280 0 1 JEAF O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO 95904676 OUORWWJUXBPWMB-YSSFQJQWSA-N 469.510 2.363 0 1 JEAF COc1ccc(CCN2C[C@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccc(F)cc3)[C@@H]4C2=O)cc1OC 102125506 ZXVGOQKXRATUFN-HWKXNMGXSA-N 466.509 2.484 0 1 JEAF COc1ccc(C2(c3ccc(OC)cc3)N=C(N)N(C3CCN(C(=O)CCN(C)C)CC3)C2=O)cc1 218650217 YETAFHYGTQCCHU-UHFFFAOYSA-N 493.608 2.047 0 1 JEAF C[C@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O 253638646 NDCNLSJUBLRDIM-PWSUYJOCSA-N 475.378 2.307 0 1 JEAF COc1ccccc1N1CCN(C[C@H]2COC3(CCN(S(=O)(=O)c4cccs4)CC3)O2)CC1 299819768 BHUCMEWUSAGOPR-IBGZPJMESA-N 493.651 2.475 0 1 JEAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1F 473171508 ZLXWSLPWPAEXHV-FTRWYGJKSA-N 492.490 2.200 0 1 JEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cnc(Br)cc4[nH]3)cc2)CC1 586956904 ZCGWJEDMGWDCHK-UHFFFAOYSA-N 464.345 2.240 0 1 JEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(Cc3cccnc3)c2N)N1 587759065 JWPZPXFQINAGHD-DYZYQPBXSA-N 460.307 2.500 0 1 JEAF CCNCc1ccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)s1 653849106 WKZCEPPXTYGRLB-KRWDZBQOSA-N 474.583 2.294 0 1 JEAF Cc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4ccc(OC(F)(F)F)cc4)C3)C2=O)o1 2356581393 UPHUSBUYIJQPST-LPHOPBHVSA-N 479.455 2.045 0 1 JEAF O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)c2cccs2)C1 2356639193 HSTCDGSPTYQRTA-SXYSDOLCSA-N 488.679 2.018 0 1 JEAF CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O 8830537 PBJUMPDLIJVZGW-UHFFFAOYSA-N 478.427 2.392 0 3 JEAF CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1 13581276 BMXGRFBSHSEZOP-UHFFFAOYSA-N 454.490 2.353 0 1 JEAF CN1CCc2nc(C(=O)N[C@H]3CNCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 29128649 YHKBTZIBCZKWPV-YJBOKZPZSA-N 473.002 2.156 0 1 JEAF CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196916 RNLMNZGYQITUQW-VLSUOOLDSA-N 454.571 2.232 0 1 JEAF COCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205170 RPHPYYPBBYNZII-FQEVSTJZSA-N 464.522 2.092 0 1 JEAF C[C@@H]([C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H](C)CO 95635816 WPKOZIBAIWHRJZ-JGVOEZJQSA-N 496.685 2.362 0 1 JEAF in-vitro Cc1ccc(OC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95857463 VOGIWUFDXLFNKS-JQVVWYNYSA-N 473.574 2.242 0 1 JEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(F)cc1 95885037 NCTKGAFXJZHGHT-JFSTXAPLSA-N 474.504 2.421 0 1 JEAF CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2CCC[C@H]21 100425318 WNJBKXXSMIADKQ-GOEBONIOSA-N 496.611 2.440 0 1 JEAF Cc1ccc(C(=O)NC[C@H]2CCOC2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc12 169700791 KLHDRPHCCYSYRY-GOSISDBHSA-N 476.585 2.380 0 1 JEAF Cc1cc(=O)n(C[C@H](N)[C@H]2CC[C@H](NCc3ncc4c(n3)NC(=O)CO4)CC2)c2cc(F)ccc12 299825000 UJYTUCKWFVKHKN-IEZWGBDMSA-N 480.544 2.246 0 1 JEAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CSCC(=O)N4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587044286 YZNHFZCCNJHADA-GOSISDBHSA-N 498.590 2.066 0 1 JEAF O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 587654612 MGDOYDJNZSZPSX-UHFFFAOYSA-N 464.956 2.316 0 1 JEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCCOC4)C3)n2)cc1OC(F)F 653679779 KTJCRRZCCSICDS-GJZGRUSLSA-N 460.485 2.317 0 1 JEAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccccc3CS(=O)(=O)c3ccccc3)N2C(=O)[C@@H]2CCCN12 963209874 YSZAOVNSBILKNL-FUDKSRODSA-N 476.558 2.231 0 1 JEAF CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)cc1 1857552832 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endogenous,in-man CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 26505248 JQOFUZAKCVQZTH-FBHSLPMESA-N 498.709 2.122 0 1 JEAF O=C(O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 27525122 LKPBEABDOQXRBA-ZJSXRUAMSA-P 460.559 2.044 0 1 JEAF CCN1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc23)CC1=O 40408867 YSIMBNDIQQVRNI-AWEZNQCLSA-N 486.525 2.144 0 1 JEAF CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1 40933567 ZAJWZYOGSAVOOQ-SESVDKBCSA-N 493.626 2.014 0 1 JEAF COc1cc(C(C)C)c(Oc2cnc(NC[C@@H](O)CO)nc2N)cc1I 40953231 VRXIVUXLYYNEHC-SNVBAGLBSA-N 474.299 2.353 0 1 JEAF COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)Nc4ccccc4)CC[C@H]32)c1 95599818 HNKTXFWRXJGOPG-URHOCTSQSA-N 490.578 2.022 0 1 JEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C 95687789 YSOWHKIPUJOSQK-SEPYTNNBSA-N 475.586 2.404 0 1 JEAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)NC(C)C)C[C@H](C)[C@H](OC)CN(C)C2=O 95692332 AOOMHDUDPOWWMY-XGHQBKJUSA-N 478.590 2.196 0 1 JEAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95725907 VJDGPTHUBMXCTJ-ZBEGQXCDSA-N 473.595 2.364 0 1 JEAF COCC(=O)N1CC2(CCN(C(=O)c3ccccn3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95867653 OWXHTGNPONOMFJ-QFIPXVFZSA-N 492.576 2.278 0 1 JEAF O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cocn1 95881742 UTTHWALNPQWSTE-IQFVJIFQSA-N 478.524 2.475 0 1 JEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95900807 YINZFYFDFIPTOU-ZMQLRHKASA-N 488.544 2.359 0 1 JEAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)O)ccc3N2)c(O)c2cccnc21 101050283 PUBSMRRYAFDRFE-UHFFFAOYSA-N 486.506 2.173 0 1 JEAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)Cn3c4cccc3=O)c21 101056786 JAKYFYHPFQPKKO-HOCLYGCPSA-N 492.395 2.328 0 1 JEAF N[C@@H](CCO)C(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207184684 GQNKGUTZKDXROO-RISCZKNCSA-N 484.607 2.269 0 1 JEAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4nc(Br)c[nH]c-4n3)c2c1)N1CCOCC1 586957320 YIQMDPMUJLVLLP-UHFFFAOYSA-N 491.327 2.009 0 1 JEAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C(=O)O 587223322 KMSWPQAZCVZYCJ-DOMZBBRYSA-N 467.507 2.144 0 1 JEAF CNC(=O)[C@H]1C[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587234355 FJUQZSAQSKMXJO-KBPBESRZSA-N 457.473 2.335 0 1 JEAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O 587451123 JGFTVCFXHOGTAB-YRSQORNKSA-N 491.525 2.375 0 1 JEAF COCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C3(O)CCC3)nc(CO)c12 1772570551 QGTYPACXDKHGOD-IBGZPJMESA-N 459.478 2.392 0 1 JEAF CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1857741988 NAIGEJFMLKYORU-HYJAXZLDSA-N 462.539 2.182 0 1 JEAF C[C@@H]1CC[C@@]2(C[C@@H]3[C@@H](C[C@H]4[C@@H]5CCC6=C[C@@H](O)[C@@H](O)[C@H](O)[C@]6(C(=O)O)[C@H]5CC[C@@]43C)O2)OC1 2356611950 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