smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCn1c(N)c(N(CC)C(=O)CSc2nnnn2-c2cc(C)ccc2C)c(=O)[nH]c1=O 3431186 NQSFYMLHVIMSBI-UHFFFAOYSA-N 472.575 1.657 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 9633005 SYZWFDACKWFLIM-INIZCTEOSA-N 474.535 1.851 0 40 JDAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1 9660869 HADVEPWCOIPLGQ-UHFFFAOYSA-N 456.524 1.599 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764119 GEVXZRPIPQLMGB-SFHVURJKSA-N 453.904 1.154 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2)CC1 9765471 RQABDLUVWGONHR-JOCHJYFZSA-N 470.595 1.544 0 40 JDAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9952392 BACIEAJJYTURJI-UHFFFAOYSA-N 470.551 1.996 0 40 JDAB CCOC(=O)C1=C(COC(=O)Cc2n[nH]c(=O)c3ccccc23)NC(=O)N[C@H]1c1cccs1 12400057 MZLYOHMULDCJFT-IBGZPJMESA-N 468.491 1.942 0 40 JDAB CN(C)S(=O)(=O)c1ccc2[nH]c(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1 12540989 UGADUGOXQMAPBF-UHFFFAOYSA-N 495.602 1.849 0 40 JDAB Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2n1 12569194 KWQCWYPYEHOQAV-OAHLLOKOSA-N 476.584 1.881 0 40 JDAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12678901 GBKZFBPWEBINFO-HKUYNNGSSA-N 494.614 1.559 0 40 JDAB CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 12679271 NWWCEEOXVMBPFP-UHFFFAOYSA-N 461.540 1.783 0 40 JDAB COc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 12776593 XCUYVNNGSQRJGV-VAVNGKDRSA-N 450.488 1.537 0 40 JDAB biogenic O=C(CSc1nccc(C(F)(F)F)n1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12778136 PLWNBIDQKZQZAJ-UHFFFAOYSA-N 476.502 1.925 0 40 JDAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 13113384 MWYKROBUMSSTRF-WZONZLPQSA-N 459.568 1.728 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)CSc2nc3ccccc3n2C)c(N)n(Cc2ccccc2)c1=O 13161647 DQUNKKKFEIPJFK-UHFFFAOYSA-N 493.545 1.675 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)cc1 15172552 QSGUJOUXRVPZMM-UHFFFAOYSA-N 492.985 1.985 0 40 JDAB C[C@H]1CN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5C[C@@H](C)O[C@H](C)C5)C4=O)cc3)C2=O)C[C@@H](C)O1 17949979 HTICWOFDUGLFMV-YVJBSZDSSA-N 498.580 1.169 0 40 JDAB CCN1C(=O)[C@@H](NC(=O)C(=O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21 20621739 XJZFKJJHUVIWQG-SFHVURJKSA-N 472.343 1.717 0 40 JDAB C[C@H](C(=O)NC(=O)NCc1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 27538978 RHCDPJSNPVLISX-UTKZUKDTSA-N 452.511 1.385 0 40 JDAB O=C(OCCOc1ccccc1F)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 32947149 SFQJFSUIGFGPPM-OAHLLOKOSA-N 457.501 1.527 0 40 JDAB COCCNC(=S)NCCN1C(=O)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 34887922 KRFZVYDYSHKCOA-RVDMUPIBSA-N 455.558 1.859 0 40 JDAB COCCCN(C(=O)c1ccc(N(C)C)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 40073532 DMGLHPIKDFARKC-UHFFFAOYSA-N 452.515 1.311 0 40 JDAB CC(C)N1C(=O)c2ccc(C(=O)N3CCN(CC(=O)N4CCCC[C@H]4C)CC3)cc2S1(=O)=O 40153762 DVTJKDKMBMFDTG-QGZVFWFLSA-N 476.599 1.398 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 40161389 XOECEWKGERIJPS-UHFFFAOYSA-N 466.537 1.356 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287599 IMXKRLKVSOIXKR-FQEVSTJZSA-N 452.515 1.479 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1 225454653 BLHMLYITKGJBOT-UHFFFAOYSA-N 489.619 1.989 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)c1 229665694 NCKZGICWWDVGEJ-NPALWHDTSA-N 452.511 1.960 0 40 JDAB COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 245377152 HLPHYGWNSYKHTM-WRMBXCAGSA-N 450.488 1.537 0 40 JDAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(F)cc1 408618139 CZVMKEDLXRRWMT-UHFFFAOYSA-N 463.531 1.660 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 408662716 XNELCPBEFHHNQC-OAHLLOKOSA-N 471.466 1.388 0 40 JDAB O=S1(=O)CC[C@@H](N(CCCN2CCOCC2)S(=O)(=O)c2cccc3cccnc23)C1 575426480 UHJOJLVVPLZTKN-GOSISDBHSA-N 453.586 1.135 0 40 JDAB COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc5c(c4)OCO5)CO[C@H]23)cc1 4270577 JUVMNEHRSBQSMR-XAMWDVODSA-N 466.454 1.606 0 40 JDAB biogenic,in-vitro COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)NC1CCCCC1 5396774 IAEZUZBPLKRNLF-DYESRHJHSA-N 487.601 1.599 0 40 JDAB biogenic,in-vitro CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)NN1C(=O)N[C@](C)(CC)C1=O 8941924 QDXJQRUMECZJDO-LJQANCHMSA-N 451.553 1.044 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCc1ccc(Cl)cc1 9577667 NMNMNWFJHPFBHE-HXUWFJFHSA-N 497.976 2.000 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CNC(=O)C(=O)NC2CCCC2)c1 9721305 VHYRKPLVYCYMBW-UHFFFAOYSA-N 458.540 1.625 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3cccc(NS(C)(=O)=O)c3)CC2)c(C)c1 10361001 KLNMVFONJXZAIU-UHFFFAOYSA-N 480.612 1.891 0 40 JDAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 11358197 ZSOZZRZYERTALK-AWEZNQCLSA-N 488.547 1.824 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1)c1ccco1 12374409 QYSHBKHFLPVMNC-JOCHJYFZSA-N 499.520 1.933 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c(C)noc1C 12530863 FYLITPRSENXBDU-UHFFFAOYSA-N 453.473 1.116 0 40 JDAB CCOc1ccc(C(=O)NCC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cc1 12627119 HYUNVAYJSYISFD-UHFFFAOYSA-N 475.567 1.294 0 40 JDAB CCOC(=O)Cn1nnnc1CN(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 12717352 UPBIPAYMJDQOMD-UHFFFAOYSA-N 483.573 1.111 0 40 JDAB O=C(O)Cc1nnc(SCC(=O)N2CCN(c3ccccn3)CC2)n1Cc1ccccc1 12754542 XDDOOWWYKRXHAD-UHFFFAOYSA-N 452.540 1.789 0 40 JDAB O=C(NCc1nnc2ccccn12)c1cc(S(=O)(=O)NC2CC2)ccc1Br 12884060 OHDPLONAZHJUER-UHFFFAOYSA-N 450.318 1.863 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1 12940497 UMOXUBQPLXGSBF-UHFFFAOYSA-N 494.913 1.326 0 40 JDAB COc1ccc(NC(=O)C2CC2)cc1N(CC(=O)NC(N)=O)S(=O)(=O)c1ccc(F)cc1 13016992 AVIQOQIILSUFPF-UHFFFAOYSA-N 464.475 1.573 0 40 JDAB Cc1cc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)no1 13141197 IIXAPVIPKAMPGX-UHFFFAOYSA-N 465.513 1.785 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)OCCCn2c(=O)[nH]c3ccccc32)C1 16164145 SFLZSIYRDQZTTL-INIZCTEOSA-N 462.528 1.969 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 16187607 KJMYMQUPPWPUKE-UHFFFAOYSA-N 491.566 1.397 0 40 JDAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 20032454 XMTCRTKFFSNNTK-AWEZNQCLSA-N 455.558 1.106 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 20518812 TZIYRSKDYRAYQK-LZISPXOZSA-N 496.951 1.843 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NCC(=O)NCc1ccccc1S(=O)(=O)N(C)C 21371404 AUTRGAWMEXPOTF-UHFFFAOYSA-N 465.528 1.469 0 40 JDAB Cc1ccc(OCC(=O)NCCNC(=O)c2nc(CS(=O)(=O)c3ccccc3)no2)c(C)c1 21453608 JCEBGIHUTPLWJM-UHFFFAOYSA-N 472.523 1.585 0 40 JDAB Cc1c(Cl)cccc1-n1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22385908 CKNROYOVQULUKD-UHFFFAOYSA-N 456.934 1.741 0 40 JDAB CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 34852019 HAZPYKFSONPBKD-UHFFFAOYSA-N 451.376 1.924 0 40 JDAB COc1ccc(NS(C)(=O)=O)c(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1 40146640 YXASFMMYJRIHIU-UHFFFAOYSA-N 475.570 1.308 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1 80336885 PVMURBSQIOTEQZ-MRXNPFEDSA-N 451.955 1.861 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2 222618699 GTNDSJKMVSQJQH-INIZCTEOSA-N 493.557 1.916 0 40 JDAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223185545 WGDFMUOMIKTSJJ-OAQYLSRUSA-N 479.574 1.420 0 40 JDAB Cc1nn(C)cc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257220583 DLHJGYTWAUJQRG-DEOSSOPVSA-N 459.566 1.682 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCCN)c3)CC2)OC[C@@H]1n1cc(F)c(O)nc1=O 257319397 VSGIAIZUXFLJRO-CVDCTZTESA-N 490.532 1.203 0 40 JDAB COc1c2c(c(S(=O)(=O)N3CCN(C(=O)CC(C)C)CC3)c3c1OCO3)CCN(C)C2 524729496 VUKTWUOHUBYUGH-UHFFFAOYSA-N 453.561 1.291 0 40 JDAB biogenic Cc1noc(C)c1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2 643574150 FPUIJDPKVAASRV-VQTJNVASSA-N 471.554 1.719 0 40 JDAB Cc1ccc(OC[C@@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)O)nc3c2c(=O)[nH]c(=O)n3C)cc1 2449741 KLWVTIAGALPKIH-PKOBYXMFSA-N 493.520 1.279 0 40 JDAB COc1ccc(CCNC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 2659647 JULITPHTSSLQSS-SJLPKXTDSA-N 468.959 1.840 0 40 JDAB NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 3304882 JIEJUPKWZOZKDI-UHFFFAOYSA-N 463.541 1.185 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](n2c(Cl)nc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5004670 IAIDOWZXJABBHA-WQURNTSKSA-N 462.246 1.039 0 40 JDAB CCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)C1 6472389 OHLVHILZSIEZKT-KRWDZBQOSA-N 459.634 1.938 0 40 JDAB Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9183688 UVSVSUJUFGGSAR-MOPGFXCFSA-N 475.563 1.946 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1N1CCOCC1 9605921 ILODYZGODCEKDC-UHFFFAOYSA-N 472.611 1.488 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1 9670877 PFFGXRJYSCNPOD-UHFFFAOYSA-N 467.503 1.913 0 40 JDAB CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21 9695328 SDMNRBHSDMSGED-DEOSSOPVSA-N 472.494 1.823 0 40 JDAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9948797 ONOCPCGMASLYNA-ZHRRBRCNSA-N 461.540 1.175 0 40 JDAB COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl 10386285 YNYNXMONKBXIAR-GFCCVEGCSA-N 472.329 1.618 0 40 JDAB O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080752 OSENDEZVLDDKQK-GOSISDBHSA-N 451.932 1.162 0 40 JDAB C[C@@]1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CCS(=O)(=O)C1 12528194 JSHDPNLSWVTNGT-JOCHJYFZSA-N 477.608 1.505 0 40 JDAB COCCCN(CCS(=O)(=O)Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12822131 APFQWLUDZHEDSP-UHFFFAOYSA-N 488.566 1.419 0 40 JDAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C 12846122 HKBJRHOHBWSQKH-UHFFFAOYSA-N 480.612 1.037 0 40 JDAB Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 19943302 YCNCKENZQLEXRQ-HXUWFJFHSA-N 477.565 1.247 0 40 JDAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 20059904 ZPJFTBGOKRXOEF-QGZVFWFLSA-N 452.559 1.579 0 40 JDAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1 20674107 ZLSZWCIVSFNCAY-MRXNPFEDSA-N 468.514 1.917 0 40 JDAB Cc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1Cl 22406476 MLDCGOAFABJKMJ-UHFFFAOYSA-N 456.934 1.741 0 40 JDAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 22806606 DRMARJDYPNIAGB-LJQANCHMSA-N 474.558 1.821 0 40 JDAB COc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 22829479 GNCYSBQDECGDAF-UHFFFAOYSA-N 460.600 1.644 0 40 JDAB Cc1cc(I)ccc1NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1 23303971 YOJOOSBSHNOQIG-UHFFFAOYSA-N 470.355 1.778 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)c1C 23731064 KTWXOZOQSCHHNI-HSZRJFAPSA-N 494.702 1.700 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)C2)cc1 26111275 XMOLKIDIJYBWBC-HNNXBMFYSA-N 458.540 1.925 0 40 JDAB CNC(=O)CN1CCC(NS(=O)(=O)c2cc(Br)ccc2Br)CC1 26975913 AHRDHBZLYNSBLV-UHFFFAOYSA-N 469.199 1.700 0 40 JDAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)O[C@@H](C)C(=O)N4CCOCC4)CC3)cccc2c1 32899315 RFSSOQXNCQZPED-KRWDZBQOSA-N 475.567 1.734 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 35325678 MNWCWOFQUAAVEF-UHFFFAOYSA-N 455.540 1.290 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@H](C)NCC(=O)N[C@@H]2CCS(=O)(=O)C2)sc2c1CC[C@@H](C)C2 36386092 QOTMBXMBLDUMJX-HZSPNIEDSA-N 485.628 1.270 0 40 JDAB NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 36594858 ILWMXEKMULMRFU-MOPGFXCFSA-N 483.999 1.044 0 40 JDAB COc1ccc(C(N)=O)cc1N1C(=O)[C@H]2SC(N)=C3C(=O)Oc4ccccc4[C@@H]3[C@@H]2C1=O 95472227 UYUCFVCBNUSUOY-VYDXJSESSA-N 451.460 1.272 0 40 JDAB CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]7([C@@H](O)[C@@H]23)[C@H]14)[C@H]5[C@H]6OC 104063425 XTLROSDJDZHIIK-PFYFXZAYSA-N 479.614 1.291 0 40 JDAB CS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 226090439 NLWJPNIIHGJSDD-UHFFFAOYSA-N 477.608 1.766 0 40 JDAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCC([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)CC2)cc1 257287360 PPOWRMYMKKPPFQ-JBACZVJFSA-N 464.588 1.200 0 40 JDAB CC(=O)NCc1ccc(S(=O)(=O)N(CCCCCC(=O)O)[C@H]2CCS(=O)(=O)C2)cc1 575424637 USAIXYMTYYQNEM-KRWDZBQOSA-N 460.574 1.146 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1 3254358 MKCPRRAGYRSZSW-UHFFFAOYSA-N 473.507 1.495 0 40 JDAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2c(c1)OCO2 3444981 AQJWXHODEDGWTA-NRFANRHFSA-N 489.550 1.829 0 40 JDAB CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccs4)CO[C@H]23)c1 4147709 ODVPSGZEJVZQBO-CWLKWCNXSA-N 478.556 1.279 0 40 JDAB biogenic,in-vitro CC[C@@H](C)[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 9129346 ZYLAIOQXVSYWNG-ZYJFZYNKSA-N 472.542 1.228 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9255823 XDBFJOXAMJZSDH-NSHDSACASA-N 467.411 1.441 0 40 JDAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(N)=O)C1 9391479 ZTZIQLDXFMYIRR-UHFFFAOYSA-N 450.542 1.254 0 40 JDAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9513544 PGTDYMIZKISFLA-UHFFFAOYSA-N 459.506 1.565 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)ccc1F 9577845 RMDUCZKZQQFKJQ-LJQANCHMSA-N 467.494 1.443 0 40 JDAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C(=O)OC)cc3)cc2C1=O 9701173 TXRRJEZBWAJPQP-UHFFFAOYSA-N 454.435 1.901 0 40 JDAB O=C1C[C@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c2ccc(F)cc2N1 10497061 AGZDZLHFGPDXKA-IBGZPJMESA-N 461.515 1.730 0 40 JDAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccco1 12546013 TUXVACWIEMEUBD-UHFFFAOYSA-N 465.528 1.942 0 40 JDAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 12703084 HNXMNKCGNLHGCU-JOCHJYFZSA-N 482.541 1.871 0 40 JDAB Cn1c(=O)c(C(=O)CN2CCC(C(=O)N3CCCCC3)CC2)c(N)n(Cc2ccccc2)c1=O 13099084 KWGMKDBHAYMSEI-UHFFFAOYSA-N 467.570 1.085 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(N)(=O)=O)ccc21 16917173 QVLFVULXLXYQHA-VZCXRCSSSA-N 463.493 1.036 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1F 20493790 FNZGYMKYBOEJKJ-UHFFFAOYSA-N 484.575 1.862 0 40 JDAB Cc1cc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)no1 21868179 PSOWMIHDLAECCB-CQSZACIVSA-N 498.583 1.784 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC(=O)NC2CC2)CC1 22798773 RPZMNMTXAMCRAI-GOSISDBHSA-N 477.631 1.084 0 40 JDAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 23408850 BINWKLPDUUCCDS-JOCHJYFZSA-N 474.514 1.319 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O 23865608 VZSZJHKAUPRQPP-QFIPXVFZSA-N 460.531 1.947 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 31810441 MPXFMOKASLHYJL-GFCCVEGCSA-N 475.354 1.396 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 35363895 GOLGTBLFHKRDDP-VBXZMTOYSA-N 453.926 1.992 0 40 JDAB biogenic O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(N2CCOCC2)nc1 36393364 XPKJYDLUIKDAHM-UHFFFAOYSA-N 458.584 1.952 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 39978305 AWXODTHSERSMKB-TZMCWYRMSA-N 462.480 1.855 0 40 JDAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 40013698 DBYPLYBPXAOOBU-HSZRJFAPSA-N 480.565 1.768 0 40 JDAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 40146890 FKUMPORDOYJORA-IBGZPJMESA-N 496.582 1.679 0 40 JDAB Cc1nn(C)cc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cc(Br)ccc2O)=C1 57742087 FWUMTPHYGUCEDQ-UHFFFAOYSA-N 454.306 1.699 0 40 JDAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC 67286495 SQMRNJCVEJEIGR-LJQANCHMSA-N 462.547 1.521 0 40 JDAB CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 77292499 UJNGWDHZBYRDRO-OETXXJDVSA-N 496.896 1.015 0 40 JDAB in-vitro CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 408664252 ZAORVVRDUHCREH-KRWDZBQOSA-N 452.467 1.629 0 40 JDAB C[C@]12CC[C@H]3[C@](CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@]34C)(CC1=O)C2 1772591728 MXPANPFFHMVCBQ-BUTGLKKNSA-N 480.598 1.702 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 2623168 KSEGFKRNPYQQRP-UHFFFAOYSA-N 487.987 1.864 0 40 JDAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 4163920 SLAGKUVKKQBVOJ-UHFFFAOYSA-N 485.518 1.639 0 40 JDAB COc1cc2c(cc1NC(=O)COC(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)oc1ccccc12 8826076 PCESNQQMESDBEQ-UHFFFAOYSA-N 491.460 1.524 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1C 9577473 PYXXAKFAFWCYLP-QFIPXVFZSA-N 489.594 1.606 0 40 JDAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ncccn2)CC1 9788784 BVQAHOBACGMOIG-AREMUKBSSA-N 470.533 1.815 0 40 JDAB Cc1cc(NC(=O)CSc2nnnn2-c2c(C)cccc2C)n([C@@H]2CCS(=O)(=O)C2)n1 10685595 NJMDPRJMAUFBIX-OAHLLOKOSA-N 461.573 1.874 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccc(S(N)(=O)=O)s1 11205996 RAODLELFYNXCIT-UHFFFAOYSA-N 462.479 1.718 0 40 JDAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C 11726368 QYALDHJLBNPMAU-QURGRASLSA-N 475.548 1.788 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)c3cccc(N4C(=O)CCS4(=O)=O)c3)cc21 11998259 JFKGIOYYALMNCO-UHFFFAOYSA-N 463.537 1.718 0 40 JDAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12599623 IFQXDMIDBNRYSB-OAHLLOKOSA-N 483.641 1.754 0 40 JDAB CCn1c(=O)c(=O)n(C[C@H](O)COCc2ccccc2Cl)c2cc(S(=O)(=O)N(C)C)ccc21 12943864 QYKJRLJFIJWTOO-INIZCTEOSA-N 495.985 1.665 0 40 JDAB COCCN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1nnc(-c2cccs2)o1 12973946 WRLRMVFJBNWJET-UHFFFAOYSA-N 462.532 1.532 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)sc2c1CCCC2 13116073 ULSJBXPSMFCNPG-GOSISDBHSA-N 484.578 1.649 0 40 JDAB CNc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@@H]12 13805573 NDCFGYFBDZLTJB-DDTBPZFTSA-N 469.715 1.060 0 40 JDAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 15197390 NAXKZOGZDFWHGF-HNNXBMFYSA-N 452.554 1.602 0 40 JDAB O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1 15779845 VVZLMZKVFAQCPC-UHFFFAOYSA-N 483.546 1.787 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)nc2)CC1 17934783 KPJUZWCJTXUGMF-NRFANRHFSA-N 476.624 1.710 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20611118 PPCQBNMKPYVVMJ-QLBZUPSYSA-N 482.924 1.535 0 40 JDAB biogenic O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1cccc(Cl)c1 20803161 IQUWLTBVXWAVDU-NRFANRHFSA-N 469.973 1.818 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cc(OC)ccc2NS(C)(=O)=O)c1 40146639 RZVOHZWLFZXBAF-UHFFFAOYSA-N 472.497 1.441 0 40 JDAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 40153086 NFNIJACBQLBVAN-GOSISDBHSA-N 494.529 1.570 0 40 JDAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1 58158277 YQYMNGYRKIRMGJ-FQEVSTJZSA-N 468.579 1.931 0 40 JDAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-n1cnnc1 223131277 ZUQPEWONOZRJGF-SFTDATJTSA-N 452.588 1.708 0 40 JDAB CCCC[Sn]1(CCCC)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1ncc(O)nc1=O 253531044 OVOZSXIHVUKEON-JQWARILISA-N 476.118 1.060 0 40 JDAB CCCn1ncc(CN2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)c1C 643584552 DGVUWTJIIYUWQC-VABKMULXSA-N 454.612 1.189 0 40 JDAB C[C@@H]1CN(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)cn2)CCO1 1136223399 LVHHPBBGLBAOGC-BSIFCXSSSA-N 456.518 1.267 0 40 JDAB O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 4388912 RYYNVTVHLJKARG-FQEVSTJZSA-N 459.568 1.331 0 40 JDAB O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5706598 BAUFIASSRJGSBQ-IBGZPJMESA-N 452.467 1.322 0 40 JDAB biogenic,in-vitro CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O 8451809 AZJFINLLXSCCKK-LICLKQGHSA-N 452.467 1.789 0 40 JDAB COc1cc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc(OC)c1 9226878 STSWDMJLDAAXSB-UHFFFAOYSA-N 456.459 1.786 0 40 JDAB CCn1c(COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)nc2cc(S(=O)(=O)N(C)C)ccc21 9467103 JDEDOXXMNFKSNH-OXQOHEQNSA-N 466.585 1.804 0 40 JDAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C 9507373 XVQORHYHOHAEHK-UHFFFAOYSA-N 461.540 1.832 0 40 JDAB O=C(COc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9544562 URRMBWHWVVKFGR-GOSISDBHSA-N 464.565 1.658 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577371 GTDLLLGMLHNISR-SFHVURJKSA-N 487.912 1.788 0 40 JDAB Cc1ccc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1S(N)(=O)=O 9725505 ZMJUMHCAJHLONI-UHFFFAOYSA-N 464.503 1.783 0 40 JDAB COCCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)C1=CCCCC1 9870353 HKZWTENLGSJVMY-QFIPXVFZSA-N 453.503 1.362 0 40 JDAB COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)CC1 13581047 FFRSMWFUYWVSOW-UHFFFAOYSA-N 451.520 1.812 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)c1 13691516 GKXBMOFSRYGHHA-UHFFFAOYSA-N 482.536 1.985 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCS(=O)(=O)c4ccc(F)cc43)C2=O)cc1 14163905 BSOAMILVXQJGNN-QFIPXVFZSA-N 488.497 1.091 0 40 JDAB CC1CCN(c2nc(NCCN3CCOCC3)nc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2)CC1 19857224 ZTUAZIKOVUIMGX-RTWAWAEBSA-N 494.644 1.637 0 40 JDAB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2C(N)=O)C1 20572215 NUTVPLHOIDLALZ-OAHLLOKOSA-N 476.624 1.917 0 40 JDAB COc1ccc(NC(=O)COC(=O)c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1 23648100 SERRJKCINBPBSE-UHFFFAOYSA-N 453.473 1.116 0 40 JDAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCOCC2)cc1 24529359 MZEMUJIAKDDAGE-FCHUYYIVSA-N 498.605 1.798 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 30870750 VRNNCAYXELVPGE-UHFFFAOYSA-N 495.579 1.644 0 40 JDAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1 78478032 ORJOELOHTACMMU-NRFANRHFSA-N 470.595 1.407 0 40 JDAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 100884911 ZLAGKYPGNYVZDA-CALCHBBNSA-N 457.474 1.920 0 40 JDAB CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)OC)c1C 101611723 ORCHHDOYQLALFW-HVXDHWAKSA-N 452.536 1.692 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(C)c2C)CC1=O 138603111 DDKNNAWEPWNFRA-MRXNPFEDSA-N 469.494 1.996 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 169683812 IZSPADOKCWJBKM-ZTENYAIWSA-N 450.241 1.714 0 40 JDAB O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)OCCOC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 201758053 RLQGVJNHZADIEJ-UHFFFAOYSA-N 476.350 1.603 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCCO)cc1 222869562 MSFQPOVIBBFERO-SFHVURJKSA-N 493.601 1.972 0 40 JDAB CC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(Cl)c(O)nc1=O)CO2 257314239 UVZNJNBEAKYCGP-XOBRGWDASA-N 471.938 1.567 0 40 JDAB NC(=O)CCNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643571731 RYUCZFZJZWKIGR-UHFFFAOYSA-N 466.582 1.902 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(Cc2ccc3ncccc3c2)CCCCOC[C@H](O)[C@@H]1O 643585116 QFQFHSWVNZPKKG-SDHOMARFSA-N 459.587 1.823 0 40 JDAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(OC)cc2)cc1 2192819 ROAAPDOTUOOHGU-OAQYLSRUSA-N 490.394 1.683 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O 3254839 NLAXBASDVYQLQV-UHFFFAOYSA-N 477.399 1.863 0 40 JDAB Cc1c(N[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C 3287219 RNXSRYHXXZNIFW-KRWDZBQOSA-N 499.593 1.944 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1 3320789 MSUMNQIQFUAWED-UHFFFAOYSA-N 482.486 1.659 0 40 JDAB O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12)c1ccccc1 4147822 XMXIGGCIIBPLJQ-UWHLTILDSA-N 459.466 1.788 0 40 JDAB biogenic,in-vitro Cc1ccc(N(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8704948 NSKGCUGRLONGBX-GOSISDBHSA-N 494.591 1.607 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(=O)n(Cc2ccccc2)n1 8922570 HFUNQXWCYLNAGC-UHFFFAOYSA-N 454.508 1.565 0 40 JDAB COc1ccccc1C1=NO[C@H](Cn2c(NC[C@H]3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)C1 9144944 UTMAYKKUXIWFJL-CABCVRRESA-N 468.514 1.226 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 9186396 ZIBRHVVTPSENEF-KRWDZBQOSA-N 479.599 1.394 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9463489 LGMYAJJDLQOMTG-UHFFFAOYSA-N 464.544 1.291 0 40 JDAB COc1ccc(C(=O)OCC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1S(=O)(=O)N1CCCC1 9465837 NRZVTJZHOJGUOP-HXUWFJFHSA-N 488.562 1.953 0 40 JDAB O=C(CNC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)Nc1ccc(F)c(F)c1 9575838 FWEAVMKPLXZXHJ-OAHLLOKOSA-N 453.467 1.791 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCCCc1ccccc1 9577679 NAUBMXQIKCWEJT-NRFANRHFSA-N 477.558 1.736 0 40 JDAB COCCCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)S(=O)(=O)c1ccc(F)cc1 9612724 JHPDJSSTQPVVHT-UHFFFAOYSA-N 487.575 1.742 0 40 JDAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 9642421 PHBJPFDQCVZERW-QGZVFWFLSA-N 481.596 1.294 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 10119276 QPLGZNXGOXQELV-UHFFFAOYSA-N 452.554 1.776 0 40 JDAB C[C@@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 10265734 PJNWGRKMHFIETD-CYBMUJFWSA-N 469.541 1.492 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1sccc1S(=O)(=O)NC1CC1)n2CC 10487055 QZKYZPBTPFSBOE-UHFFFAOYSA-N 495.583 1.566 0 40 JDAB COc1cc(OC)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 11137783 DUXAJIRHBMBRSG-HNNXBMFYSA-N 478.523 1.909 0 40 JDAB CN(C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccc(Cl)cc1 11997606 MRUAFNAGSBCBAO-SFHVURJKSA-N 471.988 1.988 0 40 JDAB Cn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O 12541901 XQKKBEKSPNTZJA-UHFFFAOYSA-N 470.507 1.514 0 40 JDAB C[C@@]1(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)NC(=O)NC1=O 12769213 BBILKUKODDINDB-QHCPKHFHSA-N 473.599 1.147 0 40 JDAB CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)O)c1ccccc1 12888378 JVYYAGMSMPHHMR-ICSRJNTNSA-N 466.494 1.163 0 40 JDAB biogenic CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCN1C(=O)c2ccccc2C1=O 13062655 RINRPUWVYHUOKD-IBGZPJMESA-N 474.491 1.558 0 40 JDAB Cn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1[C@H]1CCS(=O)(=O)C1 13405559 KPWWZEUFQHZVJA-BLLLJJGKSA-N 477.568 1.103 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)c1ccc2c(c1)NC(=O)CO2 14137421 CEPTYRZNRUKJPL-UHFFFAOYSA-N 459.480 1.163 0 40 JDAB CC(=O)c1cccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1 14153366 PPTCAOCWDGJIDF-UHFFFAOYSA-N 453.542 1.690 0 40 JDAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 14237680 LKPMVBJCQZYRCK-UHFFFAOYSA-N 471.514 1.544 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1 14326655 KZPVDXZOXSCVPX-UHFFFAOYSA-N 480.612 1.676 0 40 JDAB NC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1 17179186 XJDATWOARYPTGN-UHFFFAOYSA-N 453.524 1.522 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCN2CCOCC2)c(C)c1 22851104 IGDGADIDUHTKKQ-OAQYLSRUSA-N 494.658 1.110 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1CCCO 23471359 YLRNWJXTYAXRDG-UHFFFAOYSA-N 470.551 1.943 0 40 JDAB Cn1c(=O)c2cc(C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)cnc2n(C)c1=O 25339635 MJCXRBSAEVWOQV-UHFFFAOYSA-N 456.812 1.541 0 40 JDAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32768609 LGGLLGMIHPPNBV-BREAQWACSA-N 459.506 1.850 0 40 JDAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCCN(C)CC2)CC1 67337955 AWARANJVQWIYKR-UHFFFAOYSA-N 495.049 1.671 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1Cl 95956272 UBXRNXYQUYEADU-LJQANCHMSA-N 497.061 1.854 0 40 JDAB COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1 100431502 NCQXYHKCRDLWGY-DCYXXNAWSA-N 479.508 1.878 0 40 JDAB COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 101452029 XIORALMPLAEYAS-CMCWBKRRSA-N 467.909 1.934 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc1Cl 224327159 ZJXXYLSEPFSVNG-UHFFFAOYSA-N 453.952 1.486 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 225181710 WZWFXFPRZCDOLQ-UHFFFAOYSA-N 497.595 1.116 0 40 JDAB COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C(C)(C)C)CC3)c3c1OCO3)CCN(C)C2 524731515 AMNJFZOEPHCDKP-UHFFFAOYSA-N 453.561 1.291 0 40 JDAB biogenic CC(=O)N1CCN(Cc2cccc(OCCN3CCOCC3)c2)C[C@@](O)(COc2ccccc2)C1 585282079 XLCZLEKENHITBJ-MHZLTWQESA-N 483.609 1.872 0 40 JDAB C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@@H]21 656428723 VAKQUSGFOSXZAO-WGMIXOHXSA-N 480.609 1.971 0 40 JDAB CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](C=CCOc3ccccc3C1)C2 958317710 GRLWHBIMUYZZLA-JAXLGGSGSA-N 455.555 1.432 0 40 JDAB CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 1529548051 ZGVUPMJCZYBIDI-AEHQLWAISA-N 469.511 1.257 0 40 JDAB Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C 3209566 WBGLLZBVNGZSAE-UHFFFAOYSA-N 456.524 1.758 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c1=O 3361418 SUBZXOOZGBYLDL-UHFFFAOYSA-N 453.295 1.744 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 4001735 JXFSZASGFDIXQT-HUUCEWRRSA-N 478.523 1.994 0 40 JDAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 8861474 NBHHJWCTKXUDCJ-DVECYGJZSA-N 485.562 1.769 0 40 JDAB C[C@@]1(NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CCS(=O)(=O)C1 9154284 VOOVUYIEPJPJRZ-HSZRJFAPSA-N 469.563 1.456 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1 9338060 COSRVKTVKZTCES-UHFFFAOYSA-N 489.532 1.858 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9469162 MCPKBPMYIQPWJW-UHFFFAOYSA-N 473.551 1.966 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(C)ccc1C 9577761 VZRRXZRYSLTJTB-QFIPXVFZSA-N 489.594 1.524 0 40 JDAB COC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713308 VQQCTKJLNDHOSQ-UHFFFAOYSA-N 459.462 1.987 0 40 JDAB COCCCN(C(=O)c1ccc(NC(C)=O)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10214375 RLPKEIPMTHBDEJ-UHFFFAOYSA-N 471.539 1.870 0 40 JDAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)[C@@H](C)CS4(=O)=O)cc3)CC2)c1 11904052 QBOIMRUTNPJFFT-KRWDZBQOSA-N 463.581 1.818 0 40 JDAB CCN(C(=O)Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C)[C@@H]1CCS(=O)(=O)C1 12767918 VSUMNXCLZPUWAE-GOSISDBHSA-N 480.612 1.287 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCCc1ccc(F)cc1 13688799 MVHIEGCNUFVPRC-CYBMUJFWSA-N 456.517 1.668 0 40 JDAB CCN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)CC1 13941740 GCTDQGXGLWCWAV-IBGZPJMESA-N 462.616 1.624 0 40 JDAB O=C(C(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CC1)N1CCOCC1 14023517 BVIOQAWNWBWRHM-UHFFFAOYSA-N 483.544 1.424 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 16012846 NIYWENHKSUWDEC-LBGIPMNZSA-N 469.925 1.958 0 40 JDAB COc1cc(Br)c(CC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OC 17894030 ZJPSRFVWPDSUJG-UHFFFAOYSA-N 487.328 1.838 0 40 JDAB CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@H]2CCCO2)CC1 19527958 FXVCQNNRVKXOGK-IIBYNOLFSA-N 467.530 1.149 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1 20464823 BOGQYTRFAOYSFA-CLAROIROSA-N 479.499 1.747 0 40 JDAB biogenic,in-vitro COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 20611673 PMFKKVJEXDPCGE-XVIHEJCXSA-N 462.506 1.108 0 40 JDAB biogenic CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1 22247847 XZIFODCSBWYCIB-HSZRJFAPSA-N 475.611 1.813 0 40 JDAB CCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 22358820 RTSOMRLREMOWLY-INIZCTEOSA-N 464.613 1.590 0 40 JDAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(NC(C)=O)cc2)N2CCN(C)CC2)cc1 22795685 BAMRXFUMHQLRLN-JOCHJYFZSA-N 453.543 1.697 0 40 JDAB CC(C)CN1CCO[C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1 23103961 HUUHZWDOEXUSAQ-GOSISDBHSA-N 487.582 1.744 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCCC2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 23254099 QJXBEHQOMYCFKM-UHFFFAOYSA-N 479.507 1.855 0 40 JDAB CC1CCN([C@@H](CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)CC1 23538575 NSIMKHIJXGBNEJ-INIZCTEOSA-N 458.588 1.475 0 40 JDAB O=C(NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc(N2CCCC2=O)cc1 24628168 HCMFWWKQLXQIQT-JOCHJYFZSA-N 492.532 1.054 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)c(C)c1 25339501 AEUWJBGJTWTAGZ-LAUBAEHRSA-N 451.614 1.899 0 40 JDAB CCOC(=O)c1c(NC(=O)Cc2c(Cl)nc3n(C)c(=O)n(C)c(=O)n23)sc2c1CCC2 28526963 KUVHVLYVIJDXHG-UHFFFAOYSA-N 465.919 1.293 0 40 JDAB CN1CCN(C(=O)[C@@H]2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)c3ccccc3O2)CC1 40119317 HJPNZMBBWIYYPL-NRFANRHFSA-N 462.506 1.241 0 40 JDAB COCCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952896 CPPRMAWPYZILOX-UHFFFAOYSA-N 477.363 1.154 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)n2nc(C)cc2C)CC1 57478117 ZXNPLGNVHXHNDE-UHFFFAOYSA-N 458.544 1.441 0 40 JDAB CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ncccn2)CC1 57681206 XOJJVHBBORSHKB-IBGZPJMESA-N 456.576 1.866 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3nnc(NC(=O)C(C)C)s3)CC2)cc1 223119342 DYSFBDCNWNCQGM-UHFFFAOYSA-N 473.602 1.136 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)cc1 408661379 VOXTWJHYMSNVJA-HNNXBMFYSA-N 499.476 1.166 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1 408693195 KCKWFASMVYILCA-UHFFFAOYSA-N 492.506 1.542 0 40 JDAB O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 575424156 SHNYLTMZJGVQCR-QZTJIDSGSA-N 484.596 1.120 0 40 JDAB Cc1cccc(-n2ccn(Cc3cn(C[C@@H]4CC(=O)N(Cc5ccccc5)C4)nn3)c(=O)c2=O)c1 1889015941 KLXKSGJPYJOWRI-OAQYLSRUSA-N 470.533 1.996 0 40 JDAB COc1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCC(C(N)=O)CC2)cc1OC 1349873 XEYFNAZLYOONNW-QFIPXVFZSA-N 480.525 1.754 0 40 JDAB Cc1[nH]c(N)nc(=S)c1CCC(=O)Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 1644034 YZNGPSATXROSLO-CQSZACIVSA-N 461.500 1.649 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1 3245188 WTUOQXPSEFTEEC-UHFFFAOYSA-N 458.536 1.758 0 40 JDAB COc1ccc(CCNC(=O)COn2nnc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1 3326691 KXTZVEQZXNKVKJ-UHFFFAOYSA-N 473.555 1.402 0 40 JDAB C[C@]1(NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CCS(=O)(=O)C1 9154283 VOOVUYIEPJPJRZ-QHCPKHFHSA-N 469.563 1.456 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC 9508542 ITZUBRMEGPMJPQ-JOCHJYFZSA-N 494.426 1.643 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O 9577797 YCYOTJSCDOXXHN-OAQYLSRUSA-N 476.511 1.015 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 9838194 IUXQNCQJNKPWBP-AWEZNQCLSA-N 468.553 1.961 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 10232191 SFKARFLLTSZNEM-QGZVFWFLSA-N 464.394 1.693 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 10474221 ASDWMAMMFRHRBU-NUJGCVRESA-N 468.572 1.956 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1C(N)=O 12569379 HKMRWMBQESKQKH-UHFFFAOYSA-N 468.601 1.117 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1 12785669 GYWZKWOIQQINSL-DHIUTWEWSA-N 451.523 1.571 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O 12876703 UIZOLADPSCTQAJ-UHFFFAOYSA-N 463.560 1.189 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O 12884260 SPAIHKGGLOXHPM-CZAAIQMYSA-N 494.548 1.594 0 40 JDAB biogenic CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)O 12886265 WXZHZRKNDDNTEA-ALGWMNEGSA-N 494.548 1.594 0 40 JDAB biogenic O=C(CNS(=O)(=O)c1ccccc1F)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 14242024 KOAXEKAXAQVAIK-UHFFFAOYSA-N 498.554 1.705 0 40 JDAB NC(=O)c1ccc(-n2nnnc2SCC(=O)NC(C(=O)O)(c2ccccc2)c2ccccc2)cc1 15319517 UNPVNHMNILASNX-UHFFFAOYSA-N 488.529 1.998 0 40 JDAB NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959920 ARFUMZSKJWYODQ-YQYRJILISA-N 452.898 1.179 0 40 JDAB biogenic CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)N2)cc1 19928732 FNBMIIXZXSJDTP-HXUWFJFHSA-N 477.521 1.619 0 40 JDAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccc(Cl)cc21 20109059 CTYDQOHZMKUMFL-IBGZPJMESA-N 499.998 1.400 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1 25066399 YARZLJROHNTGRE-UHFFFAOYSA-N 462.933 1.474 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)C[C@H](C)O1 30596624 NOQWXHVBDDVUON-STQMWFEESA-N 472.416 1.654 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H]2C(=O)NC2CCN(C3CC3)CC2)c1 32754648 NNTNHIWJYUPPRP-HXUWFJFHSA-N 483.034 1.938 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)o1 34721383 SGNILPHIWMNHGF-BOPFTXTBSA-N 499.476 1.405 0 40 JDAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)cc2)C1 35286729 CXQWHFGRTSUXHJ-QZTJIDSGSA-N 462.616 1.846 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21 100825327 ZLZGRONSTQOTRF-XDOYNYLZSA-N 492.535 1.758 0 40 JDAB CNC(=S)N(Cc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccccc2F)C1=O 102832254 KCTRIMDBFAMNDG-INIZCTEOSA-N 450.517 1.112 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 105376981 HAZDICSIAPABTK-HBBROVCRSA-N 469.925 1.958 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222603119 KCOUARIBHJSYKD-HNNXBMFYSA-N 481.546 1.772 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222794921 QRXARHGXTTVKIR-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)s1 223360883 IZUAECLFBCGODQ-UHFFFAOYSA-N 463.563 1.383 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224250232 LBZKMHGPXXTGJU-UHFFFAOYSA-N 490.003 1.406 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 408650787 BYOILXBGBZEZEK-QGZVFWFLSA-N 452.467 1.629 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c(OC)c1 408653044 HIDYCJYOSWVVEV-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3219439 JNADYCILFUQYCA-UHFFFAOYSA-N 471.491 1.249 0 40 JDAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCc1ccc(Cl)cc1 3261470 DUPJTTIYQSGPBV-UHFFFAOYSA-N 472.972 1.825 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 8772967 BVWFDKQGBRODTB-FQEVSTJZSA-N 494.013 1.985 0 40 JDAB CSCC[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12 8791949 JOQLYPKTYMZWDF-KRWDZBQOSA-N 471.583 1.654 0 40 JDAB biogenic CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccccc1 8951216 PHFSXCSUCQEIDH-DGDHUYAWSA-N 476.554 1.940 0 40 JDAB Cc1cccn2c(=O)c3cc(C(=O)N[C@H]4CCS(=O)(=O)C4)n(Cc4ccccc4)c3nc12 9003984 SMJFATHWYIMTLL-KRWDZBQOSA-N 450.520 1.923 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9501022 VJQZWHYXHAOTPG-UHFFFAOYSA-N 488.610 1.653 0 40 JDAB O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccccn2)CC1 9529900 AUOGUUWZTRHINU-MSOLQXFVSA-N 457.581 1.724 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 9666403 IHCITYMUMCICRL-HZPDHXFCSA-N 454.545 1.377 0 40 JDAB CCN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)[C@H]1CCS(=O)(=O)C1 9713934 SLEOYLVTYYNMOG-KRWDZBQOSA-N 459.597 1.864 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764233 LUCCYKXBENWPBF-OAQYLSRUSA-N 477.970 1.869 0 40 JDAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NC[C@@H]3CCCO3)c3ccccc32)C[C@H](C)O1 10460701 OOWXZQQJXLOVCK-BZSNNMDCSA-N 477.583 1.346 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCCC1 11997928 LTVJEJQJJOWJQJ-INIZCTEOSA-N 483.568 1.470 0 40 JDAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1 11997993 XSOJWZURADIOIY-HXUWFJFHSA-N 495.623 1.979 0 40 JDAB CN1N=C(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)CCC1=O 12815811 HWFWMSNEHGDPJB-UHFFFAOYSA-N 466.869 1.800 0 40 JDAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)c2)CC1 12930861 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0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)cc1 35325290 LXBYBJNUYBUNLU-UHFFFAOYSA-N 486.594 1.841 0 40 JDAB CNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2OC)C[C@H]2CCCO2)cc1 36392158 VPPZWMOWFGINMX-QGZVFWFLSA-N 454.570 1.973 0 40 JDAB Cc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3snnc3C)CC2)cc1N1CCCC1=O 49523279 INWUTPPOOQBOPK-UHFFFAOYSA-N 484.582 1.889 0 40 JDAB CC(=O)Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)n(C)c(=O)n2C 57111284 JADWAOZRZFRQAR-UHFFFAOYSA-N 458.950 1.307 0 40 JDAB COC(=O)[C@@H](CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101993127 UHMDDADXRUDLBO-TWQBQQOMSA-N 452.507 1.313 0 40 JDAB COc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 887659 QVUCQAPXNPTARQ-HNNXBMFYSA-N 456.528 1.739 0 40 JDAB CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc5c(c4)OCO5)CO[C@H]23)cc1 4270580 TWWABHCRJRCACB-ZCLUNYJNSA-N 478.465 1.800 0 40 JDAB biogenic,in-vitro CC(=O)c1cc2c(cc1NCC(=O)Nc1ccc(C)c(S(=O)(=O)N3CCOCC3)c1)OCO2 9121315 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478.534 1.451 0 40 JDAB CCOC(=O)C1=C(Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)NC(=O)N[C@@H]1c1ccccc1 12766284 NBEJYVGHUOWRII-OAQYLSRUSA-N 488.566 1.750 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O 12799055 OONUYNIVQBDASG-QUCCMNQESA-N 459.572 1.412 0 40 JDAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12866762 GEHQYMLMEMGRCD-UHFFFAOYSA-N 499.387 1.147 0 40 JDAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 12904373 RWWIEXVGTPPQTH-CXAGYDPISA-N 456.948 1.427 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 13501525 NYULLTSEJPONTM-JOCHJYFZSA-N 460.506 1.918 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1 13513642 DLJVROQFNIGOSZ-GOSISDBHSA-N 495.623 1.663 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCN1CCOCC1 13567065 VSRUWTYCHZEXBV-UHFFFAOYSA-N 473.595 1.964 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 15438612 KILYKKPGQSETAY-UHFFFAOYSA-N 481.596 1.990 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)cc1 16954978 HZDZFGFSLQYOEI-UHFFFAOYSA-N 470.555 1.784 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 20028473 FXWILWALHVQUSU-DEOSSOPVSA-N 491.592 1.363 0 40 JDAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 20059902 RFAXPKBUPHOIHE-INIZCTEOSA-N 454.531 1.025 0 40 JDAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)c1OC 21713936 OCUYWANMOIXRPF-UHFFFAOYSA-N 481.484 1.418 0 40 JDAB CCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21979277 JVDKPENSLFAHEX-UHFFFAOYSA-N 489.488 1.219 0 40 JDAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)ccc21 23102506 HLZWORORXLLSBO-UHFFFAOYSA-N 489.575 1.162 0 40 JDAB COCCNC(=O)CN1CCN(Cn2nc(-c3ccccc3Br)[nH]c2=S)CC1 23257317 DLJURUNOTNCEEH-UHFFFAOYSA-N 469.409 1.708 0 40 JDAB Cn1c(=O)c2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)N3CCCC3)nc2n(C)c1=O 31890431 YEERRDYEBZKZRD-QGZVFWFLSA-N 459.909 1.992 0 40 JDAB CNC(=O)c1nn(CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c(=O)c2ccccc12 32810254 CPGSSPPEUKNFGW-UHFFFAOYSA-N 450.423 1.391 0 40 JDAB COc1ccc(CC(=O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 40150557 VYYJOKAGFURHIZ-UHFFFAOYSA-N 482.580 1.414 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccco1)OCCO3 57640514 DOIGZAMBGWKJQZ-UHFFFAOYSA-N 452.471 1.312 0 40 JDAB COc1ccccc1NC(=O)CCCCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 62620729 CUXQJQNCYOHDSN-UHFFFAOYSA-N 491.566 1.744 0 40 JDAB CCc1ccc([C@@H]2NC(=O)NC(CN3CC(=O)N(CCc4ccccc4)C(=O)C3)=C2C(=O)OC)cc1 67689663 KTMBKAVTAIRZHH-VWLOTQADSA-N 490.560 1.944 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223826721 FADLNSBOGQBQMC-OAHLLOKOSA-N 461.515 1.914 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1 224252648 NDCWTGKKADPWRY-UHFFFAOYSA-N 491.538 1.176 0 40 JDAB O=C(COc1ccc(Cl)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1nnc[nH]1 256055725 QWDVOGQAUBUFTP-NVNXTCNLSA-N 480.897 1.550 0 40 JDAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN[C@H](CCC(=O)O)C(=O)O)c2ccc(F)cc2)cc1 257173695 VFTVKUBKNKQPRD-PKOBYXMFSA-N 468.503 1.598 0 40 JDAB O=C(NCc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 409186284 ZZCMHINYKBZWCU-CXUHLZMHSA-N 479.345 1.917 0 40 JDAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2C(=O)N1 643562081 ARWALYACSAPDNR-VXKWHMMOSA-N 494.592 1.839 0 40 JDAB C[C@@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 2659186 QZNYBSMOKGNRSD-OAHLLOKOSA-N 473.489 1.947 0 40 JDAB COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3325658 MQDYQUYDOHALLU-UHFFFAOYSA-N 484.509 1.486 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 8898543 GHMCUDQSRXXPKN-NRFANRHFSA-N 493.607 1.808 0 40 JDAB CCCCn1c(N)c(N(C(=O)COc2cccc(-n3cnnn3)c2)C2CCCC2)c(=O)[nH]c1=O 9051919 YDQLQQQQNBZBPR-UHFFFAOYSA-N 468.518 1.249 0 40 JDAB CC(=O)Nc1nc(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)[nH]c(=O)c1NC(=O)c1ccccc1 9518249 RKTVPZSTEFZAOQ-CHWSQXEVSA-N 459.528 1.709 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)Sc2nnnn2C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 9546810 AZRQQZUVQDCMHZ-RDJZCZTQSA-N 496.615 1.301 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(C(=O)[C@@H]5CC(=O)N(c6ccccc6)C5)CC4)ncnc32)cc1 10256415 ATNOBUCXVWLSHG-GOSISDBHSA-N 498.547 1.921 0 40 JDAB CN1CCN(c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)cc2)CC1 11858235 HTPURGUWJXKJPH-UHFFFAOYSA-N 464.569 1.306 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)n(C)c1=O 12548078 PAAFGFVDTVENSY-UHFFFAOYSA-N 464.979 1.273 0 40 JDAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 12594568 ZVNOCTNAGKEDSK-UHFFFAOYSA-N 451.552 1.836 0 40 JDAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 12879930 MJRUMTHBXHYJLP-CABCVRRESA-N 487.625 1.800 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 13117926 VIYNMDGQAQVUFE-GOSISDBHSA-N 486.612 1.045 0 40 JDAB COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N1CCC[C@H]1C(=O)N2 13373523 KABHYYPZHZXPIU-SFTDATJTSA-N 464.522 1.486 0 40 JDAB biogenic,in-vitro CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccco3)CC2)cc1 13623789 NRWHKMLWKJSEDR-UHFFFAOYSA-N 476.555 1.461 0 40 JDAB CN1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1 20489920 QGXWISSVYSHAJH-QFIPXVFZSA-N 450.649 1.415 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)C1 20609559 SKYUXAYKTYRWBD-OAHLLOKOSA-N 465.528 1.369 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1 21234085 SYSCPYJKUUFKIK-UHFFFAOYSA-N 499.553 1.876 0 40 JDAB COc1cc(-c2noc(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2)ccc1OC(F)F 23290095 LGINTESDVHQADI-AWEZNQCLSA-N 458.487 1.651 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)cc1 36369735 NWIIJUVDBVDRNK-AZUAARDMSA-N 498.605 1.853 0 40 JDAB biogenic COc1ccc(-c2noc(CN3CCN(C(=O)[C@@H]4CS[C@@]5(C)CSCC(=O)N45)CC3)n2)cc1 40149070 QYDWAOPPKFFPGH-JTSKRJEESA-N 489.623 1.796 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)C1=O 96544279 XDMFBKNDQBDEEC-LVJXIGIWSA-N 479.518 1.701 0 40 JDAB CN(C/C=C/C#CC(C)(C)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)Cc1cccc2ccccc12 105853167 XWKOYVRIRYSRSH-APVLZFLUSA-N 483.561 1.766 0 40 JDAB in-vitro CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222865134 BRURUSGHAAWBHO-OAHLLOKOSA-N 459.524 1.393 0 40 JDAB COCC(=O)N1CCN(CC2(O)CCCCCC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 585283704 TZBCQUGRIOWKHH-HSZRJFAPSA-N 456.530 1.951 0 40 JDAB O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2633867 XVPXBSFKELKALB-UHFFFAOYSA-N 468.915 1.922 0 40 JDAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(OC)cc2)CN1C(=O)CSC)C(C)C 4200882 ZZXWPOKNESRMDG-VDZJLULYSA-N 480.587 1.463 0 40 JDAB biogenic,in-vitro CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n[nH]c1=O 9493019 VVIRAZWUKFQOIH-UHFFFAOYSA-N 475.980 1.387 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1 9516662 JELJPCNDBSYAJH-UONOGXRCSA-N 453.542 1.437 0 40 JDAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9666458 ZJAGEKIQBVERJE-UZUQRXQVSA-N 455.536 1.785 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 11244557 XXNFKFRLXPPGGC-MRXNPFEDSA-N 498.573 1.960 0 40 JDAB COc1ccc([C@@H]2N(C(=O)CN3CCOCC3)CCCN2S(=O)(=O)c2ccccc2)cc1 12420640 MQIQRHJABDIICB-HSZRJFAPSA-N 459.568 1.949 0 40 JDAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 12555221 SCNIEYCDRDSBST-MRXNPFEDSA-N 493.586 1.308 0 40 JDAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)Nc1ccc(C(N)=O)cc1 12558080 JBYCGUOFTHRXOJ-OAHLLOKOSA-N 488.566 1.820 0 40 JDAB COc1ccc(OCCN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 12678158 YGSNEJCIYYYZJP-UHFFFAOYSA-N 489.594 1.553 0 40 JDAB Cc1ccccc1CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 12790387 DYJQPOCMPIAPFR-UHFFFAOYSA-N 475.615 1.251 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1 12904699 IYDSSQAETHAHTE-UHFFFAOYSA-N 459.524 1.877 0 40 JDAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498823 LUQVWFDFEWZIKD-NRFANRHFSA-N 486.529 1.041 0 40 JDAB COc1cccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1 13503259 PBTOOYJPHVVIBB-LJQANCHMSA-N 495.985 1.955 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)CC2)cc1 14248682 VYJVULGIZMUUFH-NRFANRHFSA-N 456.568 1.812 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCCc3cccs3)CC2)c1 15517376 FUCXMRYEPBGUJF-UHFFFAOYSA-N 464.613 1.740 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](N1CCSCC1)C(Cl)(Cl)Cl 20282289 LZPRGYPNSSADSR-AWEZNQCLSA-N 472.803 1.692 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 21604237 NGQMPPNJXSNNFW-HOCLYGCPSA-N 453.513 1.388 0 40 JDAB CCn1c(COC(=O)CNC(=O)c2cccc(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 21987530 OZJAUBCPOHWSND-UHFFFAOYSA-N 474.539 1.788 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1 23080016 TXMXKWSHRLLINA-UHFFFAOYSA-N 473.511 1.571 0 40 JDAB COCCN(C(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24015274 RVWLJCCMWZEKMD-SFHVURJKSA-N 471.558 1.111 0 40 JDAB COc1ccc([C@@H](CNC(=O)c2ccccc2CN2C(=O)CNC2=O)N2CCOCC2)cc1OC 25443350 BBCQPOVIGNADHH-HXUWFJFHSA-N 482.537 1.559 0 40 JDAB NC(=O)N[C@H](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1Cl 25836685 PVICQJQLSBVRJZ-MRXNPFEDSA-N 487.003 1.838 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1[C@]1(C)NC(=O)NC1=O 32926353 LLIMGNHJPLIYHP-NRFANRHFSA-N 458.496 1.443 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cn1cnc3sccc3c1=O)n2CCC 32945478 RBAFTCMZKUAHTE-UHFFFAOYSA-N 472.527 1.611 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(OC(C)=O)OC(C)=O)C=C[C@]3(C)O2)cc1 100341879 OVWDQTOGFDIBJM-IFOZNXLVSA-N 457.435 1.519 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@H]3C2=O)c1 101362540 ZUXBWOKXELQEJF-MDZRGWNJSA-N 496.497 1.968 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)s1 223861390 HUXSSGZTPXCREX-UHFFFAOYSA-N 485.613 1.300 0 40 JDAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 225385436 YDWVPRXABLIEQS-CYBMUJFWSA-N 474.586 1.995 0 40 JDAB CC(C)(C)OC(=O)N1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3 253397487 FSCXWFFMPJHOLD-MCNSAMFCSA-N 489.569 1.555 0 40 JDAB CN(c1cccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1)S(C)(=O)=O 408702684 CLKGCRYJEXZRQV-UHFFFAOYSA-N 483.568 1.996 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(C(N)=O)CC2)cc1OC 409006131 MKYUFNHBKMWQLL-UHFFFAOYSA-N 489.594 1.661 0 40 JDAB CNc1ncccc1CN1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1 643913208 KZRZWMWCIBNNSF-WXFUMESZSA-N 480.650 1.737 0 40 JDAB O=C(O)COCCOC(=O)COCCOC(=O)Cc1cccc(C(=O)c2cccs2)c1 2061000565 CBBBVOYYGPRPRS-UHFFFAOYSA-N 450.465 1.726 0 40 JDAB COc1ccc(C[C@]2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(C)C2=O)c(OC)c1 2134127 IGAUSSOLVQWTTA-TYFXEQRTSA-N 494.548 1.222 0 40 JDAB biogenic CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NCC(=O)Nc1ccc(Br)cc1)O[C@@H]1OC(C)(C)O[C@H]21 2139660 JSADDDMHJWYBIZ-QYXWGXCQSA-N 485.331 1.900 0 40 JDAB biogenic CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c(C)n1 2783703 HIOKPWKVINOHFF-MLGOLLRUSA-N 480.597 1.516 0 40 JDAB COc1cc2oc(=O)c(CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)O)c(C)c2cc1OC 8790479 MXAGJZPOSARCKA-WFASDCNBSA-N 480.539 1.488 0 40 JDAB biogenic COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9173418 IBABWAOXYCAHGG-UHFFFAOYSA-N 476.555 1.225 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NCc1cccnc1 9356050 QUMJZVDXWIJCFW-UHFFFAOYSA-N 450.476 1.795 0 40 JDAB O=C(c1cnc2sccn2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9413542 XPIDANXVTMHRRD-UHFFFAOYSA-N 476.536 1.064 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600445 LXQPFMSRGRGXKR-HXUWFJFHSA-N 492.504 1.268 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)c(=O)n(C)c1=O 9634610 DHYFFMRNROCMHW-UHFFFAOYSA-N 487.925 1.646 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9637458 SPAXHYOOBKISLB-UHFFFAOYSA-N 464.544 1.291 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(-n2cnnn2)cc1 9813118 CDAKKAMCJOBUOA-UHFFFAOYSA-N 490.929 1.006 0 40 JDAB CCN1CCN(c2ccc(NC(=O)CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)cc2)CC1 9834402 OUBYNOKWXJKGIK-UHFFFAOYSA-N 490.630 1.378 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1OC 11997836 JICREIQIIGBHBK-UHFFFAOYSA-N 484.552 1.300 0 40 JDAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)Nc1ccc(C(N)=O)cc1 12558081 JBYCGUOFTHRXOJ-HNNXBMFYSA-N 488.566 1.820 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 13640091 WAWUOFJTVKKBIH-SFTDATJTSA-N 467.526 1.714 0 40 JDAB O=C1CSc2ccc(C(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)cc2N1 14228624 KCMUXVHKXPAXGI-UHFFFAOYSA-N 490.607 1.984 0 40 JDAB CN1C(C(=O)N2CCN(c3ccccc3)CC2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O 15673543 DFGNLBCEBOKTMZ-UHFFFAOYSA-N 454.508 1.627 0 40 JDAB NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16012641 OQMFCUJHSQGUCN-YDGKCNFYSA-N 456.861 1.275 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)NCc2ccccc2)CC(=O)N3)CC1 19821405 DZNAJSYFNQBCKD-MRXNPFEDSA-N 453.499 1.292 0 40 JDAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 20111221 IDNGFFIXDPKKTH-UHFFFAOYSA-N 484.552 1.445 0 40 JDAB Cc1cccc(OC[C@@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)O)nc3c2c(O)nc(=O)n3C)c1 20502259 HOMPIOITYIIZHA-PKOBYXMFSA-N 493.520 1.692 0 40 JDAB CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2ccc3c(c2)OCO3)CC1 22836277 TWFUVMUEQAOPFH-IBGZPJMESA-N 458.946 1.790 0 40 JDAB O=CN1CCN(C(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1 22913730 IMJNVFGTCGWCIC-UHFFFAOYSA-N 456.568 1.107 0 40 JDAB O=C(Nc1nc(CC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cs1)C1CC1 23082568 LSQPVZFXGRXGMA-UHFFFAOYSA-N 458.569 1.448 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COCc3ccc4c(c3)OCO4)CC2)c(C)c1 23387654 BUDKCEWVJPSSGY-FQEVSTJZSA-N 462.568 1.916 0 40 JDAB O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 24748326 DLSQGGZFWDKUPG-UHFFFAOYSA-N 472.611 1.650 0 40 JDAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C3CC3)n2CCC(N)=O)c1 28908293 TVZUJEXOXZGPMV-UHFFFAOYSA-N 457.965 1.819 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCNC3=O)ccc2Cl)C[C@@H](C)O1 32776126 SLYJOJJQQVAOOV-JHJVBQTASA-N 473.935 1.235 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)C1=O 35268092 RKUYBFPONXSQDE-QHCPKHFHSA-N 469.567 1.480 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)cc1 62606640 DFSDWCIKCXZQBJ-UHFFFAOYSA-N 481.538 1.797 0 40 JDAB C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O 65621387 UDKMNUSWYAQXKS-LBPRGKRZSA-N 463.537 1.474 0 40 JDAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(-n2nnn(CC(=O)NCc3ccco3)c2=O)cc1 77100282 YKURIZCJGCCDSN-OYHNWAKOSA-N 490.476 1.505 0 40 JDAB 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](c5cccnc5)[C@H]34)[C@@H]2C1=O 100902024 VVLQAWVMYCIJLY-RKGBRMMBSA-N 457.533 1.778 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 224454607 MRKWKAIKCZXWIZ-UHFFFAOYSA-N 486.568 1.082 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 226056401 KIMITKNUKQNUFV-UHFFFAOYSA-N 495.623 1.459 0 40 JDAB COC(=O)CCC(=O)[C@@H](Cc1ccc(OC(=O)CO)cc1)NC(=O)COCc1ccccc1 247835443 MCIUGRJGSZDDDQ-HXUWFJFHSA-N 457.479 1.351 0 40 JDAB O=C(NC1CCCC1)c1cnn2c([C@@H]3CCCN3C(=O)CCN3C(=O)CCNC3=O)ccnc12 257243296 IGGKLYSYZRDYTA-KRWDZBQOSA-N 467.530 1.397 0 40 JDAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCCCN1CCOCC1 408588682 DPSLEVAURCAWMW-UHFFFAOYSA-N 459.996 1.778 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCC(=O)N3CCCC3)[C@@H]21 604405194 MTAUSLOVNSRGMF-HSZRJFAPSA-N 478.505 1.557 0 40 JDAB biogenic CN(CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)c1ccnn1C 643560197 BWTTXYVWIDOKAH-FQEVSTJZSA-N 469.586 1.973 0 40 JDAB CCn1cc(C(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)cn1 643912811 BKSBYYLFZOJKGM-DNVJHFABSA-N 482.622 1.157 0 40 JDAB Cc1nc2ccccc2c(=O)n1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3491422 IOFQHFAVLFZAIZ-UHFFFAOYSA-N 460.943 1.891 0 40 JDAB CC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1 3841074 JFKIVLHHVOKSLB-LUAASJNPSA-N 451.589 1.766 0 40 JDAB biogenic,in-vitro O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(N2CCCC2=O)cc1 9376975 XJGJNULVVUXYKC-JOCHJYFZSA-N 464.522 1.878 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9491594 XQUYWYULSSXSBX-ROUUACIJSA-N 456.586 1.279 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21 9516409 ACPFLHSHSDZRSN-UHFFFAOYSA-N 463.468 1.035 0 40 JDAB COCCN(C(=O)CSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12525293 RVVNFLOGTKXMAU-UHFFFAOYSA-N 480.550 1.815 0 40 JDAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12846849 AMEOVYMLDUXSIR-KSSFIOAISA-N 454.520 1.255 0 40 JDAB O=C(CSc1nnnn1-c1ccc(O)cc1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 12850465 XGKAVVFSZFUBSN-CQSZACIVSA-N 465.582 1.737 0 40 JDAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13120828 GPDDDAZTLRCQTM-ZBFHGGJFSA-N 485.609 1.359 0 40 JDAB O=C(C1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCN(Cc2nc3ccccc3s2)CC1 14167651 UUNXORHQQTUJOV-SFHVURJKSA-N 462.641 1.840 0 40 JDAB O=C1[C@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccc(Br)cc21 15972452 QXYVMUHKWBRZGT-FLGLUGIDSA-N 460.328 1.855 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013188 SBLZMJXTOYBWAV-NARGUJOISA-N 450.470 1.239 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F 20465394 LARGGVHMKADPER-CLAROIROSA-N 480.487 1.537 0 40 JDAB biogenic,in-vitro O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 22875350 FQEWGIKJHJADGA-UHFFFAOYSA-N 462.915 1.710 0 40 JDAB C[C@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O 23718304 RALUEDIXKPOJMG-GOSISDBHSA-N 471.377 1.433 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@@H]3C2=O)c1 95479711 ZUXBWOKXELQEJF-GJYPPUQNSA-N 496.497 1.968 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223826772 FADLNSBOGQBQMC-HNNXBMFYSA-N 461.515 1.914 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 225193790 XBBGSLLQRYABGF-INIZCTEOSA-N 463.556 1.633 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1 225948357 AOZLHLDRTAZEEZ-SFHVURJKSA-N 474.004 1.724 0 40 JDAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1C[C@@H]1CCCO1 229669068 QXYVMUHKWBRZGT-XNFFJXRASA-N 460.328 1.855 0 40 JDAB COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2(OC)C=C[C@]13[C@@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@@]2(C)O5 253504912 NHEHAUZKRQWRCC-BBJQQWRISA-N 469.534 1.878 0 40 JDAB biogenic,in-vitro Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)c2cccc(OCCN3CCCC3=O)c2)[C@@H]1O 257308441 TWRSSUBHQNGFLU-WFXMLNOXSA-N 479.541 1.294 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1 408596428 UWNDWIZGWAWSPW-GFCCVEGCSA-N 452.485 1.805 0 40 JDAB COC(=O)c1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 585262639 MCAJYJAUSVNRCF-CYBMUJFWSA-N 464.529 1.564 0 40 JDAB COc1cc(-c2nc3s/c(=C\c4ccc(OCC(N)=O)cc4)c(=O)n3n2)cc(OC)c1OC 2415381 GBZMCNDLJFZYAI-IUXPMGMMSA-N 468.491 1.256 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 3337946 ZUOGVQJKAAMIDL-FPLDSLRMSA-N 488.606 1.604 0 40 JDAB CC[C@H](C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)[C@@H]1CCS(=O)(=O)C1 3429477 WGJZMOYXXUEHRK-JKSUJKDBSA-N 463.556 1.696 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccccc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8433334 OQPHBVQNRYPHAD-LASHMREHSA-N 457.863 1.375 0 40 JDAB biogenic COc1ccc(N(CC(=O)N[C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C)ccc2C)cc1 8882584 UDPVIIWQDWTVHB-KRWDZBQOSA-N 466.581 1.811 0 40 JDAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 9255980 FHJIDSSLTDKSLN-JTSKRJEESA-N 463.556 1.116 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3ccccc32)cc1 9319882 JABVRHWYXZIEFO-UHFFFAOYSA-N 463.450 1.718 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccnn2Cc2ccccc2Cl)n(C)c1=O 9378301 HOIRXGWQIYKSGF-UHFFFAOYSA-N 455.906 1.751 0 40 JDAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1)C(N)=O 9498250 MIHSMHBMXKSGJC-MRXNPFEDSA-N 487.607 1.980 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccs2)c1 9577778 OHFDQOCHXWEDGP-SFHVURJKSA-N 451.570 1.535 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 9632614 HSTZVLBPJDSTAD-UHFFFAOYSA-N 497.595 1.527 0 40 JDAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c1 9764318 FQBSEOPVABVFFI-NRFANRHFSA-N 487.534 1.981 0 40 JDAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9765461 ICQDGGBZAARZGO-LJQANCHMSA-N 485.562 1.485 0 40 JDAB COCCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)C1=CCCCC1 9870365 HKZWTENLGSJVMY-JOCHJYFZSA-N 453.503 1.362 0 40 JDAB COc1ncccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12545693 LHRNFNHTPYQJNV-UHFFFAOYSA-N 462.528 1.468 0 40 JDAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)cc1 12601293 SUNQFEAPQHSMLP-GMAHTHKFSA-N 494.702 1.979 0 40 JDAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12798497 GWKLKIJGMYKDPI-QGZVFWFLSA-N 470.555 1.776 0 40 JDAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1 14069023 OMXVEUMCZUOCKD-SFHVURJKSA-N 459.568 1.725 0 40 JDAB O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19797464 WBECUMYGKRURAV-UHFFFAOYSA-N 457.508 1.440 0 40 JDAB COc1ccccc1-n1c(O)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O 20113037 RGWCDFWGTFUZAV-OAHLLOKOSA-N 495.488 1.779 0 40 JDAB biogenic O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 20494481 XKAXVAQCKBFGHA-UHFFFAOYSA-N 472.504 1.666 0 40 JDAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1 22231393 OJWMIIWIRDTECV-UHFFFAOYSA-N 461.584 1.870 0 40 JDAB Cc1cccc(OCCN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1 32854595 BQWKIEGXPKLTSH-UHFFFAOYSA-N 462.572 1.371 0 40 JDAB CCn1cc([C@@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C)S(=O)(=O)N2)c(C)n1 57730406 DIZCJOXOIIBDIW-ZWKOTPCHSA-N 465.576 1.167 0 40 JDAB CCOCCN(C[C@@H](C)C(=O)OC)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 62620770 VHWDYMZHIGUQHN-CYBMUJFWSA-N 479.393 1.987 0 40 JDAB COc1ccc(N2Cc3nn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)n3C2=O)cc1 66087634 UJHCPPNLGDBZNX-UHFFFAOYSA-N 466.473 1.530 0 40 JDAB CCn1cc(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337300 OMQIMCTUIFZGRI-UHFFFAOYSA-N 467.979 1.540 0 40 JDAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3ccc(OC)cc3[nH]c2=O)o1 96222783 JNOKIEYACKFXHI-KRWDZBQOSA-N 470.478 1.723 0 40 JDAB biogenic COC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(C)(=O)=O)ccc21 100876550 BOYIRAPAODUCAF-MRCUWXFGSA-N 462.505 1.792 0 40 JDAB Cc1noc(C)c1S(=O)(=O)NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1 107430282 UYQXQXHGANDSIH-XOIINTDNSA-N 465.450 1.565 0 40 JDAB biogenic,in-vitro COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 247808753 BJZQPCNUIPWTJI-FIXDAVPBSA-N 451.454 1.420 0 40 JDAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccccc3N3CCOCC3)CCN2C)c1 257314083 UVFAMXZATYYSIZ-QHCPKHFHSA-N 451.571 1.810 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)C1CCCCC1 408635603 FSVDLZFUPNVKDQ-UHFFFAOYSA-N 453.605 1.775 0 40 JDAB COCCC(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 585285816 MQLFYQYMGRYCMD-QHCPKHFHSA-N 467.994 1.825 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccncc1)C2 1549166559 GEXJZEHKRFDQTG-QFIPXVFZSA-N 461.566 1.698 0 40 JDAB CC(=O)N1CCC(CC(=O)Nc2ccc3[nH]c(=O)c(=O)[nH]c3c2)(N2Cc3ccccc3C2=O)CC1 1565524905 WXOLETULHDRQNS-UHFFFAOYSA-N 475.505 1.582 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9671619 FTFFLUSSMOZQPW-XNTDXEJSSA-N 473.551 1.904 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(CN4CCCC4=O)oc3=S)CC2)c1 13063464 ZWCLKSPORIGSOY-UHFFFAOYSA-N 465.601 1.909 0 40 JDAB CNC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 13757285 CCXXHIOAOJVUHK-GPHNJDIKSA-N 455.592 1.126 0 40 JDAB NC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc(C(N)=O)c1 14139702 HWPKVBABYPOYES-UHFFFAOYSA-N 498.483 1.943 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 15580598 QLMKVAABJPZGOX-INIZCTEOSA-N 456.546 1.334 0 40 JDAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1 21011208 HWHGQQLXRAHIIC-UHFFFAOYSA-N 462.513 1.670 0 40 JDAB Cc1cc(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)no1 23141024 ZYUUDEDVYAPLQQ-UHFFFAOYSA-N 466.545 1.170 0 40 JDAB COc1ccc(CNC(=O)COC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1OC 23817857 IENBCOKISSWZBX-QHCPKHFHSA-N 455.467 1.330 0 40 JDAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccncc1 24581896 MPLYMBQRQOQBSA-FQEVSTJZSA-N 460.556 1.173 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CCn2nc(O)c3ccccc3c2=O)cc1 28794665 PAIAPURCNHBMSL-UHFFFAOYSA-N 458.540 1.636 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1 35307797 OSYKAESZTHITNI-UHFFFAOYSA-N 478.615 1.753 0 40 JDAB O=C(NCCn1nc2ccccn2c1=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 40158508 MSIKAUKMJJEMRD-UHFFFAOYSA-N 495.517 1.498 0 40 JDAB COc1ccc(C(NC(=O)CN2CCC(C(=O)NCCO)CC2)c2ccc(OC)cc2)cc1 48309512 CHKVEQMFLSIQOD-UHFFFAOYSA-N 455.555 1.730 0 40 JDAB CCOC(=O)C1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CCOC)CC1 55065496 LMGBCQUKDATZQO-HXUWFJFHSA-N 484.513 1.254 0 40 JDAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)ccc1Br 58004303 ZKFPOEVQIMXRRL-UHFFFAOYSA-N 463.331 1.825 0 40 JDAB O=C(NCCCN1CCOCC1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 95480286 VQUJTAHAERHPRM-CYBMUJFWSA-N 450.337 1.517 0 40 JDAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)CCn3ccnn3)C2=O)cc(OC)c1OC 96991413 KHODTSDHVSAAGF-FOWTUZBSSA-N 461.500 1.547 0 40 JDAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 103506358 IYFLSQKRTNUGJH-KZNAEPCWSA-N 478.505 1.424 0 40 JDAB COCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222859630 HCZJZJCSDSPIIE-GOSISDBHSA-N 479.574 1.767 0 40 JDAB CCS(=O)(=O)N1C[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)Oc2ccccc21 224731933 KGRBRTFWENZQAN-QFIPXVFZSA-N 459.568 1.752 0 40 JDAB CN(C(=O)c1cccc(OCCN2CCCC2)c1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257260365 LCOAJXPWHNXVEL-DYXWJJEUSA-N 465.558 1.720 0 40 JDAB COc1cccc(-n2nccc2-c2nc(C(=O)NCCCN3CCN(C)CC3)c3cnccn23)c1 306130913 JSKJXVMALUCQOU-UHFFFAOYSA-N 474.569 1.958 0 40 JDAB COC(=O)C[C@@H](c1oc(CN2CCN(C=O)CC2)cc(=O)c1O)c1coc2ccccc2c1=O 524730398 HZMRESKWHVNSKK-QGZVFWFLSA-N 468.462 1.421 0 40 JDAB biogenic Cc1ccc(CCCC(=O)N[C@@H]2CO[C@H](Cn3c(=O)nc(O)c4ccccc43)[C@@H](O)[C@H]2O)cc1 1615122073 XDJSPZYGPIQFAM-WENLIBGGSA-N 467.522 1.039 0 40 JDAB CN(C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 3347728 DBVOPXNWHSCXQT-KBPBESRZSA-N 456.615 1.923 0 40 JDAB COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O 4766418 KAHKTMSFPDPQTK-UHFFFAOYSA-N 450.495 1.501 0 40 JDAB CCOC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 8750096 DFAYGXGYXGTXSM-UHFFFAOYSA-N 469.299 1.444 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1OC 9223865 YWRTZHADUQCCLK-UHFFFAOYSA-N 455.558 1.303 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCN(Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 9313910 LXUNEVUPUAYQOK-QFIPXVFZSA-N 486.576 1.819 0 40 JDAB O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9403338 YQVBDMPWRRFHEA-APWZRJJASA-N 464.927 1.596 0 40 JDAB CC(=O)N[C@@H]1[C@@H](Oc2ccc3ccccc3c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9636790 CHHFGHQMWZQINE-FCUGFLGKSA-N 473.478 1.875 0 40 JDAB CSc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)c1 10265256 UBQHKWMUMYNDKP-KGLIPLIRSA-N 477.564 1.979 0 40 JDAB CCc1cccc(OC[C@@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10385126 JYIOMCXGVZEDQQ-SFHVURJKSA-N 455.559 1.672 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCC[C@H](c2nnc3ccccn23)C1 12391796 KGGIZAMLKSAYKF-KRWDZBQOSA-N 482.566 1.541 0 40 JDAB CC[C@@H](C(=O)Nc1cc(C)on1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12990768 CEPIHCJNMUQGJU-KRWDZBQOSA-N 464.544 1.868 0 40 JDAB O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 13561649 LMDDWEOAILQKMT-OAHLLOKOSA-N 454.526 1.351 0 40 JDAB Cc1cc(C(=O)CN(C)CC(=O)N2CCOCC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 14184941 VXLTWQSXOHDGRO-UHFFFAOYSA-N 479.581 1.865 0 40 JDAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2 14197892 YOQSNHYWVYTGNP-OWCLPIDISA-N 454.545 1.847 0 40 JDAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14246451 AOMPTLUHCWAKSV-UHFFFAOYSA-N 470.551 1.966 0 40 JDAB O=C1NC[C@@H](CCC(=O)N2CCOCC2)N2C[C@@H](NC(=S)Nc3ccc(Cl)cc3)C[C@@H]12 15708281 UEDDLYKWIJKNKT-KSZLIROESA-N 466.007 1.207 0 40 JDAB biogenic,in-vitro COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1 20455178 VWMNZRMUWUHOJE-INIZCTEOSA-N 496.611 1.953 0 40 JDAB COc1cccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)c1 20487847 AAHJNRHVMYHXKC-UHFFFAOYSA-N 485.584 1.795 0 40 JDAB CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)ccc21 23298386 GOZUWUKULBPYGY-KRWDZBQOSA-N 463.556 1.553 0 40 JDAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 23866538 IIUVYTZOAOYCDA-UHFFFAOYSA-N 452.536 1.487 0 40 JDAB CCCCCn1nc(C(=O)O[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 32776078 YWDMJDOYYRCOSV-HOTGVXAUSA-N 463.556 1.778 0 40 JDAB O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(N2C(=O)CCC2=O)cc1 32910881 RDZOVFBQBJHOAK-UHFFFAOYSA-N 458.492 1.718 0 40 JDAB CN1CCN(C(=O)c2nnc3sc(-c4cccc(I)c4)nn23)CC1 57354675 FOQLTPTWHJPDNP-UHFFFAOYSA-N 454.297 1.845 0 40 JDAB O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@@H](O)[C@@H]1O 77286990 RRVPDCNRRXUDQK-VUSMWSEZSA-N 453.447 1.238 0 40 JDAB in-vitro CCN(C[C@@H](O)CN(c1ccc(F)cc1)S(C)(=O)=O)S(=O)(=O)c1ccc(NC(C)=O)cc1 95117195 GWYAAMCLURJLRF-LJQANCHMSA-N 487.575 1.622 0 40 JDAB CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]2[C@H](O)[C@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@H]14 100132369 XTLROSDJDZHIIK-XYVPQPDRSA-N 479.614 1.291 0 40 JDAB in-vitro CC(=O)OCC[C@]12C3C4[C@@H]5[C@@H]1n1c(=O)n(-c6ccccc6)c(=O)n1[C@@H]([C@H]45)[C@]32CCOC(C)=O 104287606 CQXVMXUXBKFUNN-SZTDEBEASA-N 451.479 1.295 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1 224431888 BTDKRLJWESLWRD-UHFFFAOYSA-N 455.558 1.641 0 40 JDAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1N1C(=O)CCC1=O 224588105 UDSKMMSCYYTGBV-UHFFFAOYSA-N 473.551 1.659 0 40 JDAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)cc1 408659974 UFFJFQRXOVWQKE-MRXNPFEDSA-N 469.494 1.941 0 40 JDAB CN(C)S(=O)(=O)CCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 524735369 XYLNDGHTCDQXQR-FQEVSTJZSA-N 456.524 1.199 0 40 JDAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575425911 IXZBSANEBKYMNQ-HNNXBMFYSA-N 467.009 1.948 0 40 JDAB COc1cccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)n1 643574390 UQXWMHLDBFSREK-LEWJYISDSA-N 483.565 1.518 0 40 JDAB COCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NC(C)C)[C@@H](C=CCOc3ccccc3C1)C2 958317773 MDFGFZMKYRCHBL-PMACEKPBSA-N 457.571 1.990 0 40 JDAB Cc1occc1-c1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C 3433950 DQIUDACEQOLPDH-UHFFFAOYSA-N 466.523 1.849 0 40 JDAB C[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)O 5706995 JQKDLXRWIRSXRG-ZRGWGRIASA-N 457.483 1.324 0 40 JDAB COC(=O)c1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)cc(C(=O)OC)c1 9126898 YAFBMAPUGMTCCB-UHFFFAOYSA-N 465.436 1.634 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)CC1 9449990 JQMCFAWSZULWLZ-INIZCTEOSA-N 499.636 1.717 0 40 JDAB O=C(CSc1nnnn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9662543 IPJMTDNJUCGDFE-UHFFFAOYSA-N 478.987 1.941 0 40 JDAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c(OC)c1 10109101 LZKAXBTVVWCNCK-UHFFFAOYSA-N 468.558 1.942 0 40 JDAB COc1cc(C(=O)NCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1OC 12880168 MVHWQCWCECVWRT-UHFFFAOYSA-N 470.438 1.674 0 40 JDAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O 12889569 YHSKDBFTQQMSQR-HBUWYVDXSA-N 491.397 1.798 0 40 JDAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12980154 XQUSLJBDSRBPCE-OAHLLOKOSA-N 467.569 1.700 0 40 JDAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 13096179 ZHVXZOZEMGBECQ-UHFFFAOYSA-N 474.583 1.833 0 40 JDAB CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565553 MDTFLBJOLGVLCP-QFIPXVFZSA-N 461.570 1.754 0 40 JDAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)cc1F 14226809 JGGFAOIMYLXNJA-IUODEOHRSA-N 458.508 1.921 0 40 JDAB CCOc1c(C)cnc2c1c(=O)n(CC(=O)NCCc1ccc(OC)c(OC)c1)c(=O)n2C 15880413 PBUAGWLEIWAASY-UHFFFAOYSA-N 456.499 1.178 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23011924 DLYJSKCCAISVED-HXUWFJFHSA-N 480.612 1.960 0 40 JDAB COCCCN(Cc1cc(=O)n2cc(C)ccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23357574 FHOGFLSQQXUBQB-UHFFFAOYSA-N 476.537 1.527 0 40 JDAB Cn1c(COc2ccc(Cl)cc2)nnc1SCCCn1c(=O)c2c(ncn2C)n(C)c1=O 24717588 ZRFFHULBPYAELQ-UHFFFAOYSA-N 475.962 1.977 0 40 JDAB CC(C)(N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC=O 28222511 UJVDJAPJQWZRFR-GOTSBHOMSA-N 474.565 1.845 0 40 JDAB CCN1CCN(C(=O)[C@@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)CC1 32666636 YWPLQWFZCHCGMN-CRAIPNDOSA-N 459.996 1.739 0 40 JDAB CC(C)c1ccc(-n2cnnc2SCC(=O)N(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 32926414 FTLPFUSDTMGIDK-MRXNPFEDSA-N 465.601 1.245 0 40 JDAB C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 33774551 MZVJXMIDKVLBPB-KPKJPENVSA-N 470.219 1.378 0 40 JDAB O=S1(=O)CC[C@@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)C1 48286468 VPRYIURYIIFSTI-CQSZACIVSA-N 488.525 1.745 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 101921733 YVKIFRYLURJFKP-OKILXGFUSA-N 485.946 1.247 0 40 JDAB CC(=O)C(=O)N[C@H]1/C=C(C)\C=C/[C@@H](O)C/C=C(C)\C=C/[C@@H](O)C[C@@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C 102985196 ATDILMLBOZKFGI-VBKCVOLVSA-N 459.539 1.718 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 226047676 MUFVHXICWFDAHQ-UHFFFAOYSA-N 475.976 1.824 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1 226075038 ZSEGEKWVWNUXTO-UHFFFAOYSA-N 481.596 1.951 0 40 JDAB Cn1c(CCCC(=O)N2CCC3(CC2)C[C@H](n2ccc(O)nc2=O)[C@@](C)(O)CO3)nc2ccccc21 257301369 RYFCSSRIAIBCQI-CPJSRVTESA-N 495.580 1.932 0 40 JDAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CN2C(=O)COCC2=O)n1 257303263 SGKZYZJIWBCFNQ-SFHVURJKSA-N 455.490 1.788 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1 408559488 MGBLWUGIKZSBSQ-INIZCTEOSA-N 469.560 1.405 0 40 JDAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)cc1 408651427 DMTPCLKZLOUCIZ-HNNXBMFYSA-N 455.467 1.769 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)c1 408666361 HMTCKCFBOHFEHI-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1 408713707 OYIVTPOZGFYWRO-ZDUSSCGKSA-N 471.532 1.521 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)NC4CCCCC4)[C@@H](O)[C@H]3O2)cc1 604381640 IUARBWFUSQOVBB-XCWFNORRSA-N 461.559 1.619 0 40 JDAB biogenic,in-vitro COc1ccccc1CNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(N)=O)N2C1=O 2968530 OEVKNTKYEMKLMG-INIZCTEOSA-N 451.508 1.579 0 40 JDAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc(NS(C)(=O)=O)cc1 6088969 DJTDPMTXJLPEOE-UHFFFAOYSA-N 475.552 1.991 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 9254000 HFBQKMZXWJXTRH-KRWDZBQOSA-N 468.553 1.130 0 40 JDAB COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3ccccc32)cc1OC 9319896 GHQRINWTWNJOON-UHFFFAOYSA-N 479.493 1.279 0 40 JDAB O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9403683 MLQMUZKNSNNTRH-UHFFFAOYSA-N 492.941 1.893 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)c1 9440808 GFRHVNGOTVNNFE-HNNXBMFYSA-N 484.461 1.803 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 9498104 NFLDMWJVQCDLNC-IBGZPJMESA-N 496.611 1.286 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2F)cc1 9576590 QKNBFEWCUQPKPN-IBGZPJMESA-N 465.503 1.004 0 40 JDAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9666456 ZJAGEKIQBVERJE-HXOBKFHXSA-N 455.536 1.785 0 40 JDAB Cc1nc(SCC(=O)Nc2ccc(Br)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 11758047 YEJDSGVSWAQLFF-UHFFFAOYSA-N 450.318 1.829 0 40 JDAB CC(=O)N/C(=C/c1ccccc1)C(=O)N1CCNC(=O)[C@H]1CC(=O)OCCOc1ccccc1 12137586 FCMOEMPZSQYJNH-QEQIRTOISA-N 465.506 1.503 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 12529209 KQAAKAGOEFEBKF-UHFFFAOYSA-N 477.564 1.953 0 40 JDAB NC(=O)c1c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2 12568433 IQMPHSNHKXBGSK-UHFFFAOYSA-N 465.553 1.374 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(CCNS(C)(=O)=O)cc1 12796028 DQEDKAZEXDVSEO-LJQANCHMSA-N 482.628 1.223 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1 12807902 JSJCDDUPQZAKDU-NTEUORMPSA-N 462.597 1.959 0 40 JDAB CN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 12921963 XKJYUFXKBJFQCB-UHFFFAOYSA-N 460.604 1.628 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(F)ccc3Br)CC2)cc1C(N)=O 12929077 HYWCNGQYFYOAFN-UHFFFAOYSA-N 473.324 1.172 0 40 JDAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)N1CCOCC1 15185775 XUJGASRQQQFSAO-GFCCVEGCSA-N 481.354 1.418 0 40 JDAB O=S(=O)(O)CCCOCCSc1nnc(SCCOCCCS(=O)(=O)O)s1 16136355 BFQWUBJMWRTVCZ-UHFFFAOYSA-N 482.649 1.311 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 19077393 UVDBXQWAPQMPBV-KRWDZBQOSA-N 497.624 1.001 0 40 JDAB CCOCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O 19941003 XGFXNCNMPHISKR-UHFFFAOYSA-N 462.616 1.972 0 40 JDAB O=C(CN1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1)Nc1cccc(F)c1 22919052 HBNZTYZUDCKOAJ-UHFFFAOYSA-N 453.518 1.913 0 40 JDAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 22930116 KZJOIRBDDBINLR-ZWKOTPCHSA-N 462.641 1.807 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCNS(=O)(=O)c2ccc(OC)cc2)ccc1OC 26189742 LWBNMYOQPRDRPD-UHFFFAOYSA-N 499.611 1.443 0 40 JDAB CCn1c(CN2CCc3cc(S(N)(=O)=O)ccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 27550572 JGYHRXYJOFZHSV-UHFFFAOYSA-N 463.585 1.517 0 40 JDAB CCOc1ccc(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)cc1S(=O)(=O)N1CCCC1 35300975 OKULECYXLIWGNZ-HXUWFJFHSA-N 486.594 1.721 0 40 JDAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 35343827 ZXNPFUNKFHJNBP-UHFFFAOYSA-N 462.597 1.929 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@@H]4CS[C@]5(C)CSCC(=O)N45)CC3)n2)cc1 40149069 QYDWAOPPKFFPGH-HTAPYJJXSA-N 489.623 1.796 0 40 JDAB COc1ccc(N2C[C@H](NC(=O)NCCN3CCN(c4ccccc4)CC3)CC2=O)cc1OC 56946403 URPVSZLTZSFLJI-LJQANCHMSA-N 467.570 1.931 0 40 JDAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc(-n2nnn(CC(=O)NCc3ccco3)c2=O)cc1 77100283 YKURIZCJGCCDSN-QRQCRPRQSA-N 490.476 1.505 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C)C(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)c2cc1OC 80356871 RFRXHZMJFNIKSE-CQSZACIVSA-N 495.511 1.898 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 101391481 RYBMSGIWMOKXAT-GKAYAJSDSA-N 457.435 1.553 0 40 JDAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 222895587 ARVODMHTNXZFTJ-HNNXBMFYSA-N 479.530 1.479 0 40 JDAB COC(=O)c1cccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224342198 MVHFEOLWMLIMMP-UHFFFAOYSA-N 468.553 1.615 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1 226079905 QTGSIOVLISZTJY-UHFFFAOYSA-N 479.624 1.592 0 40 JDAB CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@@H]2CC[C@H](O)[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)cc1 257216086 CTASJJKXFSAQAR-UKBAYJJMSA-N 497.556 1.289 0 40 JDAB Cn1c(COCC(=O)N2CCC3(CC2)C[C@H](n2ccc(O)nc2=O)[C@@](C)(O)CO3)nc2ccccc21 257302033 SBCJZOGZWCELBA-CYFREDJKSA-N 497.552 1.126 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc(C(=O)OC)c1 408584159 MNLNWHQTONWNAP-ZDUSSCGKSA-N 464.496 1.882 0 40 JDAB Cn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc2c1=O 3447138 XYRUWZJYRPFGPU-UHFFFAOYSA-N 463.519 1.399 0 40 JDAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3521190 NVKFYYBZUCRFJE-HNNXBMFYSA-N 459.524 1.825 0 40 JDAB CC(=O)N[C@@H]1[C@@H](O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O 4758390 BZGOJWNJJOAGMM-BONDPLATSA-N 463.530 1.939 0 40 JDAB CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c1 9346702 VGXXUBHLZSMPPK-UHFFFAOYSA-N 492.535 1.413 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 9516664 JELJPCNDBSYAJH-ZIAGYGMSSA-N 453.542 1.437 0 40 JDAB C[C@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 10734573 BAUGJGVNIHMGIM-HNNXBMFYSA-N 476.507 1.470 0 40 JDAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c2ccccc21 10747562 QCRDLULDPJMLFU-UHFFFAOYSA-N 456.568 1.973 0 40 JDAB COCC(=O)N1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666229 CAEZNHKKYGRPSV-LJQANCHMSA-N 479.537 1.249 0 40 JDAB COc1ccc(OC[C@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1 12289094 BRVADSKNAUXWHC-HZPDHXFCSA-N 457.531 1.119 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 12467512 XWDAIKKZNNRXCJ-GOSISDBHSA-N 487.538 1.885 0 40 JDAB COC(=O)c1cc(NC(=O)Cn2nnc(-c3ccc(Br)o3)n2)cc(C(=O)OC)c1 12915347 WDAKSILXEBTOQD-UHFFFAOYSA-N 464.232 1.908 0 40 JDAB CCOc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503170 FBKNOPIZRFAWGA-GOSISDBHSA-N 493.557 1.831 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 14673501 AGEQSMIEWJYTIJ-UHFFFAOYSA-N 468.841 1.015 0 40 JDAB O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 16040817 ZLKMMIWPGWHPAG-DLBZAZTESA-N 464.547 1.966 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(F)cc2)cc1 19943167 ZHHDGSHNGUZVCF-UHFFFAOYSA-N 465.547 1.868 0 40 JDAB Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 20267599 RTEOQJDXTSPWRE-UHFFFAOYSA-N 481.384 1.923 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C 21987353 BVPBXCACERDHDR-UHFFFAOYSA-N 497.508 1.109 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)CN2CCN(Cc3ccc(Br)s3)CC2)c1 22792474 BBXXZDIQMUNSFF-UHFFFAOYSA-N 473.418 1.914 0 40 JDAB O=C(Cn1c(S)nnc1-c1cccs1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 24628201 VQRIWSRZSSNMQF-MRXNPFEDSA-N 471.564 1.806 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C1 24775386 KNWNMAXEOPONRD-QGZVFWFLSA-N 454.545 1.060 0 40 JDAB COc1cc(Br)c(CC(=O)OCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)cc1OC 29503801 HIQFYIGEUUBNRT-SFHVURJKSA-N 493.310 1.832 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@@H](C)N3C[C@H](C)O[C@H](C)C3)c2c1 29879396 MVDDUEDJYQUFAW-ZACQAIPSSA-N 478.615 1.786 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)C1 35581173 AMJRAZWMOQMMDA-YPMHNXCESA-N 475.452 1.892 0 40 JDAB CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1 38772424 OZJYICLNSHUPFP-UHFFFAOYSA-N 457.040 1.636 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1cccs1 57416075 QHCYIEJXVLOJCH-IBGZPJMESA-N 475.615 1.725 0 40 JDAB COc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCCCC2)cc(OC)c1Br 58264082 SYCWANLZRSGMMM-UONOGXRCSA-N 461.378 1.848 0 40 JDAB COc1cc(OC)c(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)c(OC)c1 96114678 HUYNGOZFTIJCCI-UHFFFAOYSA-N 462.407 1.195 0 40 JDAB biogenic O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31 101174896 PJLYTVQEDZKMFE-WSGJDMOTSA-N 458.517 1.700 0 40 JDAB OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 205270208 OBWASQILIWPZMG-VGAXUYSNSA-N 450.915 1.613 0 40 JDAB in-vitro COC(=O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Cl 223308586 NFBVUOAPVVPACF-UHFFFAOYSA-N 458.945 1.822 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223439716 NVRMFHMRZWTTOK-SFHVURJKSA-N 459.524 1.393 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 225282651 JLNYEOLWYKMXJQ-UHFFFAOYSA-N 495.623 1.411 0 40 JDAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CC2)OC[C@]1(C)O 257289783 QADWOIIDTZCPMG-UGKGYDQZSA-N 459.522 1.708 0 40 JDAB CS(=O)(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)C[C@H](COCc2ccccc2)C1 257329563 XKMHIIPWDCDADF-FQEVSTJZSA-N 489.594 1.807 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1OC 260762173 GWCKWANZLADYJB-MRXNPFEDSA-N 491.566 1.872 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2 260864222 ZMAFBSPIZVPOOX-QGZVFWFLSA-N 475.567 1.777 0 40 JDAB O=C(NC[C@]1(O)CN(Cc2cccc(OCCN3CCCCC3)c2)C[C@H]1O)c1cscn1 585272957 NRHLNNWPCKFZBV-GGAORHGYSA-N 460.600 1.345 0 40 JDAB CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1CCN(c3ncccn3)CC1)C2 643576360 YVQLJPYKAJCGBX-UHFFFAOYSA-N 496.612 1.705 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 8777384 ZAXURFDLBJCXBH-XMMPIXPASA-N 463.494 1.899 0 40 JDAB Cc1ccccc1-n1c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nnc1N1CCOCC1 9217701 YBDBBWSJVQRJHA-UHFFFAOYSA-N 491.577 1.900 0 40 JDAB CC(C)OC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)cc1 9501323 FAHIDXXWHDAGAT-VLIAUNLRSA-N 496.513 1.601 0 40 JDAB O=C(NNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1n[nH]c2c1CCCC2 9896505 YZWBLANYZRYHTH-UHFFFAOYSA-N 477.451 1.423 0 40 JDAB COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@@H]1c1ccc(O)cc1 10273587 KPOLHMCNJJXXGD-LJQANCHMSA-N 462.480 1.664 0 40 JDAB CCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1=O 12537583 ADBCVXHNGGQURL-OAQYLSRUSA-N 466.560 1.455 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 13001893 QQPLCODLNNASRN-UHFFFAOYSA-N 483.930 1.129 0 40 JDAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 13097802 HCPNYBDNGBVERF-UHFFFAOYSA-N 497.957 1.901 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 13640073 ISJQGYYVTLCVDZ-RTWAWAEBSA-N 497.552 1.636 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c2ccccc2O1 14236447 LIICRPVEAWBKEL-NLFFAJNJSA-N 462.506 1.700 0 40 JDAB O=C1C[C@@H](C(=O)Nc2ccc(F)cc2)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=N1 14607003 WLLKKDGXZGJEHC-SFHVURJKSA-N 453.474 1.555 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1 16153366 SFISTJKEUVHQMG-UHFFFAOYSA-N 472.541 1.534 0 40 JDAB COc1cc2ncn(CCCC(=O)N3Cc4ccccc4C[C@H]3C(N)=O)c(=O)c2cc1OC 32847935 MVGZXJVRLZLEIH-IBGZPJMESA-N 450.495 1.633 0 40 JDAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)NC[C@H]2CCCO2)c2ccccc12 39556474 QMTXFUTYIWFRLT-DZGUVLCISA-N 470.551 1.509 0 40 JDAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)CC2=O)cc1 40012657 MSNGABRMGIWTHF-HNNXBMFYSA-N 464.565 1.927 0 40 JDAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2)cc1 40030593 OOCJPMRMYWGAME-UHFFFAOYSA-N 467.569 1.650 0 40 JDAB COCCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1C 40149773 VXDQHZXECZMYKZ-QHCPKHFHSA-N 489.594 1.751 0 40 JDAB COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1 100233540 PVGNDPBTWWLNIV-GBHCNSOCSA-N 489.488 1.636 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCCO)cc1 222715176 FXIHOQFAQDXEPI-LJQANCHMSA-N 475.611 1.833 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)N1C[C@H](C)C[C@@H](C)C1 585145807 OXDDORIXZKUNBF-NMJGRQMESA-N 486.590 1.373 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2C1=O 942863 OJBOOMQKBGEOBM-CYBMUJFWSA-N 451.464 1.901 0 40 JDAB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)cc2)c1 2413470 SIZHMYFBUFSRAN-OAQYLSRUSA-N 474.395 1.983 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)[C@@H]2COc3ccccc3O2)c(=O)[nH]c1=O 3324277 HHIHTTBQDOCSSH-KRWDZBQOSA-N 474.514 1.291 0 40 JDAB CC[C@H](C)N(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 8626423 ZBLVURSOFQBMLE-IRXDYDNUSA-N 459.586 1.516 0 40 JDAB CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 8690428 BVXNEKYHDIIXKT-UHFFFAOYSA-N 483.930 1.950 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)c1cccc(N2CCCC2=O)c1 8728883 YGWOALRBWYGJAP-UHFFFAOYSA-N 471.535 1.959 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 8777385 ZAXURFDLBJCXBH-DEOSSOPVSA-N 463.494 1.899 0 40 JDAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9390576 SFKSRUTVRYCMDD-LPTDTENNSA-N 457.552 1.997 0 40 JDAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)NC[C@H]1CCCO1)c(=O)n2Cc1ccccc1 9507300 WOPZYSODNSRNLV-LJQANCHMSA-N 453.543 1.749 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 9531615 OGPYGJIHFUYEFV-QMHKHESXSA-N 471.535 1.877 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 9789576 HLMUOUBUUHAADW-HNNXBMFYSA-N 463.512 1.296 0 40 JDAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031481 QNIRMFWVHHVRMC-AWEZNQCLSA-N 455.485 1.810 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 12581417 DMYWXGMORQQHTL-LJQANCHMSA-N 452.621 1.257 0 40 JDAB CSc1ccccc1NC(=O)[C@@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12972488 XTBNVUSOIFHLPN-CHWSQXEVSA-N 453.542 1.444 0 40 JDAB CSCC[C@H]1NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)C1=O 15912040 XRRYNWWMTUUKML-QGZVFWFLSA-N 468.601 1.863 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)CC1 20676510 LRTOLOZIPOZSCN-NRFANRHFSA-N 499.999 1.826 0 40 JDAB COC(=O)Cc1csc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)n1 23076436 BSBFLXMMFRPHLT-UHFFFAOYSA-N 492.583 1.357 0 40 JDAB O=C(c1cccc2cccnc12)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 24528336 AYQPNHQOKURPEL-UHFFFAOYSA-N 467.551 1.613 0 40 JDAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(c3ncnc4c3cnn4C)CC2)C1=O 25150774 UYJHFOSNPLVKKG-XMMPIXPASA-N 462.558 1.936 0 40 JDAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccccc2Cl)n(-c2ccccc2)c1=S 35590878 LOTOICNGVBFNOO-UNJWAJPSSA-N 490.969 1.840 0 40 JDAB NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 39936433 HUXYHCNIIYATOU-UHFFFAOYSA-N 470.473 1.749 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)NS(=O)(=O)Cc3ccccc3)CC2)s1 40156184 GYBIDVKQJMEFBW-MRXNPFEDSA-N 471.626 1.398 0 40 JDAB COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)c(OC)c1 48326368 GAYZACFAHGSSFX-UKRRQHHQSA-N 455.467 1.726 0 40 JDAB CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2ccc(O)cc2)c(N)n(Cc2ccccc2)c1=O 58003110 VSZZSWJAGKVGMK-UHFFFAOYSA-N 465.510 1.119 0 40 JDAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)N2CCCC2)cc1 61718316 OUEHGWDXEXGNGI-OAQYLSRUSA-N 451.527 1.777 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31 100922300 NZXXEJJDQVYQIM-BDPQLWMOSA-N 458.517 1.700 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCN(C)C 101477036 XDFGXKITMJUIPF-YESZJQIVSA-N 456.584 1.093 0 40 JDAB COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 106383530 RPHXBVOPPUTUES-VIYGXFRKSA-N 454.428 1.157 0 40 JDAB biogenic CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222956819 AWAYIMHAQPUHJH-LJQANCHMSA-N 464.563 1.992 0 40 JDAB CCn1c(C)nc2cc(C(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)ccc21 257242825 IEINAUBVPLJXMH-TWWFPWMWSA-N 464.530 1.286 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4cccnc4OC)[C@@H](O)[C@H]3O2)cc1 604381277 GOHIDTSEDKBAOJ-XCWFNORRSA-N 457.527 1.181 0 40 JDAB biogenic,in-vitro CC(=O)N1CCN(CC2CCOCC2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971365 XOAPIJFGSGGFOR-WXFUMESZSA-N 456.624 1.303 0 40 JDAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 3307882 BALLBLPZYBZCRR-KRWDZBQOSA-N 463.450 1.750 0 40 JDAB COC(=O)[C@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)c1cccn1C 3839101 VIXAPHJTGWMDNR-SXLOBPIMSA-N 473.574 1.404 0 40 JDAB biogenic,in-vitro O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8825957 IIIVTIQJQCYINI-UHFFFAOYSA-N 484.534 1.822 0 40 JDAB CN(Cc1ccccc1Br)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 8848948 RPXARUOZAVXSGK-UHFFFAOYSA-N 454.712 1.508 0 40 JDAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)C1=NNC(=O)CC1)CC2 9491926 JOIQZNMSEFEBDR-QHCPKHFHSA-N 451.479 1.987 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C 10069883 BBJMXXVQMNJYGJ-UHFFFAOYSA-N 480.495 1.284 0 40 JDAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 13128584 HDSSNOUARQHZQI-KKSFZXQISA-N 450.495 1.344 0 40 JDAB CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccccc1CN1C(=O)CNC1=O 14014308 IRXOHRCNBDKKNU-UHFFFAOYSA-N 466.494 1.555 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 15223422 RHGOOYRITJZDTD-UHFFFAOYSA-N 488.349 1.273 0 40 JDAB CCCN(CC1CC1)C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1 20822457 IHOGLLPWEOXOAO-ICSRJNTNSA-N 452.573 1.619 0 40 JDAB COc1ccc(S(=O)(=O)NCCCN2CCN(C)CC2)cc1C(=O)N1CCCCCC1 22935012 FSSCFMUDZLDVJF-UHFFFAOYSA-N 452.621 1.627 0 40 JDAB COc1ccc(C(=O)NCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC 25387335 IZGRORNZKDRFSL-UHFFFAOYSA-N 476.283 1.947 0 40 JDAB CC(=O)c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 31773005 GDKWBDFQCFZSNX-GOSISDBHSA-N 457.551 1.651 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 39995760 SFEGKMDXEHTHBE-ZWKOTPCHSA-N 475.567 1.643 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 105352348 DGURENURTFDDPW-YIOKGOHYSA-N 499.951 1.701 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222841536 MNZHOLWPJOVQBA-INIZCTEOSA-N 463.556 1.633 0 40 JDAB CCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1 224296755 XHEJQGVRIWXJDU-UHFFFAOYSA-N 460.559 1.607 0 40 JDAB CS(=O)(=O)N1CCN(CC(=O)N2CC(=O)Nc3ccccc32)C[C@@H](COc2ccccc2)C1 257325717 WUCVQLGVGZJCQG-GOSISDBHSA-N 472.567 1.244 0 40 JDAB O=C(CCc1ccccc1)N1CC[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)[C@@H](O)C1 585289045 CGXIAWHURGODOI-AHWVRZQESA-N 455.574 1.900 0 40 JDAB COCc1ccc(C(=O)N2CCC3(CC2)O[C@@H](C(=O)N2CCOCC2)Cn2ccnc23)cc1 2055794310 FFJSYIGZQSSKML-HXUWFJFHSA-N 454.527 1.419 0 40 JDAB COC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 918939 LTUDBVMRPXIHKL-UHFFFAOYSA-N 476.507 1.515 0 40 JDAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 922626 WVNMKTRUUVDNRZ-UHFFFAOYSA-N 469.560 1.358 0 40 JDAB CCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)N3CCN(c4ccccc4OC)CC3)nc12 1332650 AYCIJUCMYHDZQB-UHFFFAOYSA-N 462.510 1.188 0 40 JDAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC[C@H]2CCCO2)c1 4056655 ZKZXBLKRFDXFOT-MRXNPFEDSA-N 470.555 1.239 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)n1 6547385 QQDJTXULHLDFQN-UHFFFAOYSA-N 464.529 1.972 0 40 JDAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 9051337 BIWVZGKYOFYWQR-VXGBXAGGSA-N 476.584 1.529 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 9223405 HIVRXSZPUZHVEC-MRXNPFEDSA-N 465.572 1.836 0 40 JDAB CCn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 9377185 QNGWNHRTGFKZLQ-MRXNPFEDSA-N 457.622 1.185 0 40 JDAB Cc1ccc(CNC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)cc1 9409928 MMSJDAUUBZGWEW-UHFFFAOYSA-N 454.552 1.862 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 9539620 KQDXUJJHKDCBRR-UHFFFAOYSA-N 489.959 1.342 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)c(C)c1 9583980 KBNOZWBSGRTWOV-HTAPYJJXSA-N 495.623 1.134 0 40 JDAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9666181 KWHIHTCTBFFZCU-UHFFFAOYSA-N 492.561 1.575 0 40 JDAB COc1ccccc1N1CCN(C(=O)COCC(=O)N2CCN(c3ccccc3)CC2)CC1 9720545 UMPPUKNOMZOBSF-UHFFFAOYSA-N 452.555 1.709 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9951879 JVMKBFQGBXJMKL-SFHVURJKSA-N 455.540 1.541 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 10233463 FCSFDINREIDRIQ-UHFFFAOYSA-N 498.952 1.796 0 40 JDAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)C1 10248894 TWQULRRAIXVKCE-HNNXBMFYSA-N 481.586 1.818 0 40 JDAB Cc1cc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)no1 11024762 XEYKKNRBDAXPQJ-UHFFFAOYSA-N 456.459 1.861 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)Cc2cccc(OC)c2)c(=O)[nH]c1=O 11707592 PMZRXNIKEZLIGG-UHFFFAOYSA-N 460.531 1.702 0 40 JDAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCCO2 12681628 AQGQINNEFNAMFR-PSLXWICFSA-N 477.481 1.078 0 40 JDAB COCCN(C(=O)COC(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12937919 VYUKTWYVDANUAK-UHFFFAOYSA-N 496.520 1.159 0 40 JDAB COc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1OC 12976558 SHZAOCOMTZRKLZ-UHFFFAOYSA-N 481.958 1.620 0 40 JDAB COCCN(C(=O)CN[C@H](C)c1cccc(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13056865 PKDFHDUDMBYXIM-CQSZACIVSA-N 451.955 1.758 0 40 JDAB O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 14121932 XMGSPBMRZFKWNZ-NRFANRHFSA-N 480.590 1.879 0 40 JDAB C[C@]1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)CCS(=O)(=O)C1 14142104 OPMCADTVEXEDGY-NRFANRHFSA-N 497.618 1.202 0 40 JDAB COCc1cnc2c(c1SCC(=O)Nc1ccc(OC)cc1OC)c(=O)n(C)c(=O)n2C 15883771 MABQXZWAGOFBMX-UHFFFAOYSA-N 460.512 1.527 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 18149384 LMXBARVZFAFRCL-SFHVURJKSA-N 458.584 1.842 0 40 JDAB CCN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22054328 RHDCKTDQLCBNCS-LJQDGHHOSA-N 496.564 1.395 0 40 JDAB Cc1cccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1C 22406097 MTRLHBCVDWBBPN-UHFFFAOYSA-N 450.543 1.704 0 40 JDAB C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3ccccc3Br)CC1)CS2 24957449 IWNUAEASJBXZLF-RDTXWAMCSA-N 488.429 1.736 0 40 JDAB CN(C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)[C@@H]1CCS(=O)(=O)C1 25676258 LHVRMWGIJISWEL-MRXNPFEDSA-N 466.537 1.518 0 40 JDAB C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@@H](C)O1 35590523 FXZPDKURIHOQCM-IYBDPMFKSA-N 487.586 1.120 0 40 JDAB COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 35877375 WBDJROARNHITLS-UHFFFAOYSA-N 481.340 1.073 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CC(=O)C(C)(C)C)n(C)c1=O 56966691 JWUCFIGIOOSMJM-UHFFFAOYSA-N 470.549 1.510 0 40 JDAB O=C(CN1CCN(C(=O)c2sccc2S(=O)(=O)NCc2ccncc2)CC1)N1CCCC1 62595049 IRVQHLGVNVXKJX-UHFFFAOYSA-N 477.612 1.002 0 40 JDAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc21 224233210 DWPDWOVVDQWIJI-FQEVSTJZSA-N 497.595 1.049 0 40 JDAB CCNC(=O)N1[C@H]2CCCC[C@@H]2NC(=O)[C@H]1CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 227131504 ZPIUZRAREVCWNS-OKZBNKHCSA-N 474.514 1.430 0 40 JDAB O=C(NCCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 408595574 SGJNQMWHBCSVPG-MRXNPFEDSA-N 474.421 1.688 0 40 JDAB COCc1nnc(NC(=O)CN2CCO[C@@]3(CC=CCc4ccccc4OCCNC3=O)C2)s1 2037885100 YMOYNDDLXAYJIV-QHCPKHFHSA-N 487.582 1.392 0 40 JDAB C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 2632622 RAWGFLUMBXGBKL-NSHDSACASA-N 478.508 1.311 0 40 JDAB CC(C)(C)NS(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1Cl 3476638 SSYCLXUDXRUCRM-UHFFFAOYSA-N 459.977 1.994 0 40 JDAB Nc1nc(SCc2ccc(Cl)cc2Cl)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4801930 BRTBORDKPOJAEA-XQCUEUFKSA-N 458.327 1.619 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)cc2c1 6198559 AVWOKOIBFDSBPO-UHFFFAOYSA-N 461.632 1.497 0 40 JDAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)Nc1ccc(N2CCCC2=O)cc1 8980699 AMELQRJDTHZCNG-CYBMUJFWSA-N 450.542 1.904 0 40 JDAB O=C(c1ccc(Br)o1)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1 8993240 JOGDGRGXHROMLK-UHFFFAOYSA-N 458.334 1.742 0 40 JDAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@]12C(=O)N(C)c1ccccc12 9189929 MGASOEJWTGJDHH-RUZDIDTESA-N 458.474 1.598 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 9256412 MDFSNUKKQJFQTM-QFIPXVFZSA-N 473.507 1.403 0 40 JDAB Cc1ccccc1OC[C@@H](O)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 9434149 YDHFDJPJYKTSTM-IBGZPJMESA-N 463.538 1.818 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(C)ccc1C 9577759 VZRRXZRYSLTJTB-JOCHJYFZSA-N 489.594 1.524 0 40 JDAB COc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1 9714001 HJJHOGIVFOTGOD-UHFFFAOYSA-N 453.546 1.266 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1C1CC1 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BFQLUYJMBYELEF-UHFFFAOYSA-N 458.950 1.733 0 40 JDAB NC(=O)CCn1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nnc1-c1ccco1 22765246 TWCGAQKFRXUEGD-QGZVFWFLSA-N 454.556 1.896 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 26665424 BTSJXUDVWSSZIW-UHFFFAOYSA-N 465.597 1.490 0 40 JDAB COc1ccccc1[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1nccn1C 32843484 IZSOVCAHRXLFSY-FQEVSTJZSA-N 453.524 1.763 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1 32848191 WIVPPVHSIXAQKG-LJQANCHMSA-N 453.586 1.355 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCN(C(C)=O)CC1 33023644 PYUKPDVRPQVZAV-MRXNPFEDSA-N 451.973 1.570 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(OC)cc4)c(=O)c3s2)C1 33141223 JVKKEKKKUYYARQ-CQSZACIVSA-N 470.555 1.853 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33162296 BMDUIWCLIJQRDE-GOSISDBHSA-N 477.608 1.927 0 40 JDAB COc1ccc(NC(=O)CN2CCC(C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c(OC)c1 38488576 QSBLHPHTDRUMRJ-UHFFFAOYSA-N 465.514 1.969 0 40 JDAB Cc1nc2cc(C(=O)N3CCC[C@@H](c4c(S(C)(=O)=O)cnc5ncnn45)C3)ccc2n1C 57730094 HNFJYSXHXYNMSJ-OAHLLOKOSA-N 453.528 1.743 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222842002 UAYTVZOAGVKPLD-INIZCTEOSA-N 493.582 1.642 0 40 JDAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OCCN4CCOCC4)c3)CCN2C)c1 257238897 HMZQVNNLRUOJGU-DEOSSOPVSA-N 466.582 1.886 0 40 JDAB Cc1cn([C@H]2CC3(CCN(C(=O)c4cccc(OCC(=O)O)c4)CC3)OC[C@]2(C)O)c(O)nc1=O 257256605 KMEUPORYOWFNCL-MBSDFSHPSA-N 487.509 1.108 0 40 JDAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)CC1 408600598 BCQMFQXSYBGAGY-MRXNPFEDSA-N 454.545 1.277 0 40 JDAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCN3CCOCC3)CC2=O)cc1)Nc1ccccc1 408616226 XQKUKIGRORSXHB-IBGZPJMESA-N 466.538 1.505 0 40 JDAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408672406 ZAWPHLAFHBRCJC-TXDMSJPOSA-N 454.479 1.931 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12 408917837 BULSXQMQOGZROT-CUYVQJCZSA-N 497.241 1.557 0 40 JDAB OC[C@@H]1O[C@H](c2ccc(Cc3ccc(O[C@@H]4CCOC4)cc3)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O 521205732 AAHMWHSILVZIIK-VGAXUYSNSA-N 450.915 1.613 0 40 JDAB CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)O 575409798 NRLJITQFPLHTDR-UHFFFAOYSA-N 497.582 1.102 0 40 JDAB CNC(=S)N(Cc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccccc2F)C1=O 2746826 KCTRIMDBFAMNDG-MRXNPFEDSA-N 450.517 1.112 0 40 JDAB O=S(=O)(c1ccc(NC(=S)NNC(=S)Nc2ccccc2)cc1)N1CCOCC1 3310255 PKMBBFQHQPDPLA-UHFFFAOYSA-N 451.599 1.896 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3322598 GFFUQJBUUZWAOR-QGZVFWFLSA-N 486.550 1.642 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1)C2=O 3378306 JVKAQGZYMPHOHK-LAJNKCICSA-N 467.425 1.588 0 40 JDAB O=C(c1cc(=O)c2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3409569 UMAJPLNBJIWBNL-UHFFFAOYSA-N 456.476 1.711 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CC2(CCCC2)C1=O 9048609 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OVYKVLIOADXXIA-UHFFFAOYSA-N 470.961 1.882 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc(C(=O)OC)c1 22609981 AJSGTEOZAOCUKB-HNNXBMFYSA-N 483.481 1.398 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1C 23732820 PWKIHWXBAHPELW-MLGOLLRUSA-N 485.946 1.555 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1 23909362 AVCILIOZBXDSAQ-HXUWFJFHSA-N 481.582 1.744 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c(C)c1 25339498 AEUWJBGJTWTAGZ-UWJYYQICSA-N 451.614 1.899 0 40 JDAB CCCN(C(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 32967121 SWFXMGNGACGLNL-MRXNPFEDSA-N 492.063 1.706 0 40 JDAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 33028243 IIIHZQQKRAGIME-JRVGGCGHSA-N 485.562 1.478 0 40 JDAB CCS(=O)(=O)N(C)CCCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 40146729 PJMOEOBVDZEPSA-MRXNPFEDSA-N 497.643 1.378 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 90760372 DWFUJLNDNATWOD-BIRZXAFVSA-N 466.439 1.351 0 40 JDAB biogenic,in-vitro CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(F)c(F)c1 224558717 BEKLMRAZXXEPJQ-UHFFFAOYSA-N 453.511 1.879 0 40 JDAB CC(C)(Oc1ccc([C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O 256108354 MYNDGFQJJNDCJU-HDZJJSNZSA-N 496.896 1.580 0 40 JDAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCN1CCC(C(N)=O)CC1 257217160 CXUDLYXNCGVNNA-XMMPIXPASA-N 454.575 1.007 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)Cn3cccn3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1 257299621 RQVCHBPCHXDHRB-RXVVDRJESA-N 459.978 1.997 0 40 JDAB CN([C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1)S(C)(=O)=O 260841238 KWXVUEXKSGSMQE-IBGZPJMESA-N 451.570 1.152 0 40 JDAB COc1ccc(CCN2C[C@H](C(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)CC2=O)cc1OC 583652757 VWZIXYSAXLJJSS-MHTWAQMVSA-N 469.582 1.954 0 40 JDAB biogenic CNC(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3 2037879388 SWCGDNDWCQJTIR-YTFSRNRJSA-N 482.625 1.413 0 40 JDAB CNC(=O)[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2ccccc2O1 9209305 IWNCGENZGVOVRS-HSZRJFAPSA-N 498.605 1.022 0 40 JDAB Cn1cccc1C(=O)NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9634009 VHAXZSDHZNNQLB-HXUWFJFHSA-N 459.458 1.732 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1 9686035 QUEKNWOMZRTGFZ-UHFFFAOYSA-N 474.539 1.655 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O 9730327 DADIWRIJMWRULY-GQJIHHAPSA-N 474.583 1.632 0 40 JDAB COc1ccc(NC(=S)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 10339335 LNBKFOKFMNDQSN-NRFANRHFSA-N 467.595 1.931 0 40 JDAB NC(=O)N[C@@H](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl 12794674 CORVWYCNIGBRKI-IBGZPJMESA-N 480.974 1.777 0 40 JDAB CNC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c2ccccc2O1 12934348 GLGSTRWZMXCHOR-KXBFYZLASA-N 468.535 1.388 0 40 JDAB CCC(CC)[C@@H](CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCOCC1 12997267 XUKXBRBVUBKEBS-OAQYLSRUSA-N 473.661 1.886 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 13058836 PLSSSOIGAFTDEV-AOMKIAJQSA-N 462.572 1.654 0 40 JDAB C[C@@H](C(=O)NCc1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13121627 SWOIWPZKRIMQFO-INIZCTEOSA-N 465.597 1.921 0 40 JDAB O=C(Cn1ncc(=O)c2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14083784 BTMUDPRPTBDAGN-UHFFFAOYSA-N 476.924 1.945 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1OC 14867933 BGYILCIIHLVXKQ-UHFFFAOYSA-N 455.558 1.441 0 40 JDAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(COc2ccccc2Cl)n(C(C)C)c1=S 17113744 AWTOOBSHBPSCSV-UJCHZGTJSA-N 486.978 1.344 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1ccc2c(c1)OCCO2 19111037 WAHFOIISEBOKGW-UHFFFAOYSA-N 475.552 1.408 0 40 JDAB O=C(NCCN1CCN(Cc2ccc(Br)cc2)CC1)C(=O)NCc1ccccc1 19831122 HPBHBVQEPBKJMD-UHFFFAOYSA-N 459.388 1.999 0 40 JDAB CCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 20033479 UNYLANCVXFPQGW-UHFFFAOYSA-N 454.570 1.893 0 40 JDAB CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 20676709 QIXNPJVLKWBFCA-QHCPKHFHSA-N 463.582 1.727 0 40 JDAB O=S1(=O)C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@@H](S(=O)(=O)c2cccs2)C1 22923834 GAIUFDHFOPJGEZ-LPHOPBHVSA-N 484.621 1.234 0 40 JDAB CCOc1ccccc1C(=O)N[C@H](C(=O)N1CCN(c2ncnc3c2cnn3C)CC1)C(C)C 23462106 CPWJIJRBHBYFLP-FQEVSTJZSA-N 465.558 1.865 0 40 JDAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1C 25952753 QSKIEOZQWHTIIM-UHFFFAOYSA-N 474.522 1.399 0 40 JDAB COc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1S(=O)(=O)NC1CC1 62734767 MUMLLDQSFOOSPQ-UHFFFAOYSA-N 490.557 1.672 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225456808 TXFQHEUWCVLUKC-CYBMUJFWSA-N 494.367 1.757 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1C 260746325 RFUCGRZZOQMFFF-HNNXBMFYSA-N 453.590 1.739 0 40 JDAB Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)C3CCCCC3)C[C@@H]1CO2 1772594506 HALXVIVOSDOMFL-QGZVFWFLSA-N 474.587 1.462 0 40 JDAB COc1ccc(CCNC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)cc1OC 932498 XETGCKHYROBKGP-UHFFFAOYSA-N 457.512 1.902 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3-c3ccccc3)CC2)cc1 1465568 PZTCQTAQIOUSPO-UHFFFAOYSA-N 458.569 1.596 0 40 JDAB Cc1c(NC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C 2229597 TZWGNHQFROYIED-UHFFFAOYSA-N 457.512 1.489 0 40 JDAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccnc1Cl 3295464 UVYFDDCNDSGMLI-BONVTDFDSA-N 462.311 1.598 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c1)CC2 3358909 KLPGWZCKPMWTPA-UHFFFAOYSA-N 487.578 1.755 0 40 JDAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)cc1 3362800 NBLGHAKQWAMSKC-UHFFFAOYSA-N 451.435 1.298 0 40 JDAB CC(=O)SCCCn1c(=O)n(CCCSC(C)=O)c(=O)n(CCCSC(C)=O)c1=O 5519327 JZMSBNFUCLQRTP-UHFFFAOYSA-N 477.630 1.181 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9217460 YYEFTPWCKVGVLI-UHFFFAOYSA-N 480.562 1.694 0 40 JDAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)ccc21 9313866 GYOUSNHMCOOWIW-SJORKVTESA-N 489.571 1.872 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)cc2)C1=O 9589477 PLSLZVFEUUDGFA-QFIPXVFZSA-N 456.430 1.119 0 40 JDAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 9642051 MOSFDWJJSGTKIV-QGZVFWFLSA-N 465.553 1.367 0 40 JDAB O=C(CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 10109518 CAIKVEAFUZZHBV-HOTGVXAUSA-N 485.609 1.280 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(Br)cc1Cl)OCC(=O)N1CCCC1=O 10781085 DJJDZKAFRFRXKJ-UHFFFAOYSA-N 453.698 1.073 0 40 JDAB CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 12751928 JIABLDSVELCLEK-INIZCTEOSA-N 471.023 1.845 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)NCc3ccc(C)cc3)CC2)cc1 12767974 BBVZDMONDPYKDD-UHFFFAOYSA-N 460.556 1.336 0 40 JDAB CN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12777021 MBKQSYOLISWQAC-UHFFFAOYSA-N 452.964 1.837 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)NC(=O)N[C@H]1CC 13096469 ROJNFHWMMQBXPM-HNNXBMFYSA-N 472.514 1.180 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 14128586 VNHJYTMHWOEUKV-GAJHUEQPSA-N 460.600 1.940 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 14239953 CSCQBTBWNDVKHA-KRWDZBQOSA-N 480.612 1.366 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C(=O)N1Cc1ccccc1 16044945 DGYCRODKRWPMBV-LFIBNONCSA-N 468.535 1.553 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20031622 IOODFAOMBIYABM-OAQYLSRUSA-N 491.566 1.679 0 40 JDAB CS(=O)(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Cl)c1 20481610 LOEPEAYXTKRXFS-UHFFFAOYSA-N 457.961 1.858 0 40 JDAB COc1ccc([C@@H]2N=C3NCN(N4CCN(C)CC4)CN3c3nc4ccccc4n32)cc1OC 20638596 KYBKBTCAIPVOAS-JOCHJYFZSA-N 462.558 1.759 0 40 JDAB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Cl)c3c(c1)OCO3)n2CCN1CCOCC1 22813832 AOPWZIMJEGNVBD-UHFFFAOYSA-N 461.906 1.678 0 40 JDAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cccs1 23990024 ZIZIEPUSLDTBDE-RBUKOAKNSA-N 461.609 1.421 0 40 JDAB CN1CCN(c2ccc(NC(=O)[C@@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)cc2)CC1 29766041 RNBZRYLLFHGXDV-OAQYLSRUSA-N 484.578 1.476 0 40 JDAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2)c1nnc2n1CCCCC2 29893707 MWIDLFLNTOHPIJ-OAHLLOKOSA-N 463.560 1.664 0 40 JDAB CCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2CCOC)CC1 57530852 CMHQUJASCYSGGK-FQEVSTJZSA-N 454.531 1.834 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 222243004 NUGCCCLKBVSQEM-XTDOFWJNSA-N 497.241 1.557 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224267256 IENDBCVKMITPBX-MRXNPFEDSA-N 499.611 1.295 0 40 JDAB C[C@H](C(=O)O)[C@H](CCCCCCCCCCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 514288118 PKEIANRJWPKSML-KFOFGRILSA-N 478.623 1.954 0 40 JDAB biogenic,in-vitro Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sccc1C(N)=O 3366615 ATULODZNMCYNAW-VUDBWIFFSA-N 486.959 1.560 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)c1cccn1C 3441793 JDOUKPLAKULLGO-URWSZGRFSA-N 468.919 1.056 0 40 JDAB Cc1ccc(-n2c(SCc3nc4ccccc4c(=O)n3CC(N)=O)nnc2N2CCOCC2)cc1 8727360 PSRVILSTQGVCFP-UHFFFAOYSA-N 491.577 1.900 0 40 JDAB Nc1nnc(SCC(=O)NCCCCCCNC(=O)CSc2nnc(N)s2)s1 8767979 LQUYVWNWIPMHSK-UHFFFAOYSA-N 462.652 1.231 0 40 JDAB CCCCOC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](O)CN3c2ccc(OCC)cc2)n(C)c1=O 8926029 AJXBNSTZONWBHF-INIZCTEOSA-N 471.514 1.151 0 40 JDAB COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8966116 PEAXXMMOQHAMFV-KRWDZBQOSA-N 475.567 1.872 0 40 JDAB COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)N3CCCCC3)CC2)cc1 9052666 WLYQCFIFIQCIKG-UHFFFAOYSA-N 451.589 1.909 0 40 JDAB CCN(C(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 9477494 XKEIVUAVLBKEGM-NRFANRHFSA-N 483.590 1.798 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1 9764828 JSVXWUYEOUCKAP-DEOSSOPVSA-N 478.530 1.963 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9869032 KXWPZSFTFNZROT-RTBURBONSA-N 495.967 1.876 0 40 JDAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9948806 ONOCPCGMASLYNA-KSFYIVLOSA-N 461.540 1.175 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)c(C)c1 12080656 ZZSODZZMYZUMLQ-HXUWFJFHSA-N 459.568 1.434 0 40 JDAB COc1cc(C(=O)NCCNS(=O)(=O)c2cccc3nsnc23)cc(OC)c1OC 12390530 LLRURTWHLHITRX-UHFFFAOYSA-N 452.514 1.425 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 12660330 NTSAVLDATFYUQZ-YFBZVTLSSA-N 455.463 1.091 0 40 JDAB biogenic COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC 13096218 BPMVEZDFIMIVFF-OPAMFIHVSA-N 481.571 1.143 0 40 JDAB COc1ccccc1N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)CC1 13371907 KWMDYMSFMSKNRF-UNMCSNQZSA-N 482.599 1.904 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1 13720999 PFOKBDNGIZGKKY-UHFFFAOYSA-N 498.579 1.764 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(N2CCCC2=O)cc1 14168202 MAPKFWWCBJSMDA-QGZVFWFLSA-N 477.564 1.531 0 40 JDAB CN(C)C(=O)[C@@H]1CN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2O1 15201827 HKDLNASHCIEWDG-FQEVSTJZSA-N 482.562 1.730 0 40 JDAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)cc1OCC(N)=O 16740782 ZZDRKOOXZFMKPC-VTEZIWKCSA-N 493.541 1.148 0 40 JDAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(CC)CC3)cc2c1 19522980 TWIAWMZBLMYHRJ-DENIHFKCSA-N 451.575 1.983 0 40 JDAB CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 20803073 IANYQOZJZVKGNZ-NRFANRHFSA-N 495.580 1.517 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 23907681 SSCJNHQZWIVOMG-OAQYLSRUSA-N 492.579 1.250 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4N4C(=O)CC[C@]34C)CC2)cc1 31877133 OKIVMEYFXYDMKV-RUZDIDTESA-N 496.589 1.827 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)cc2)cc1 35338868 GVWUIEMHJAEYCT-UHFFFAOYSA-N 470.595 1.857 0 40 JDAB Cc1ccc([C@H](CNC(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)N2CCOCC2)o1 65564995 XFUYSCHFPYTIFX-INIZCTEOSA-N 479.584 1.987 0 40 JDAB O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCN(CCO)CC1 95613840 VHLDNFXBQYQKHU-UHFFFAOYSA-N 457.534 1.711 0 40 JDAB biogenic CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222911031 PSKVUYNSUBSSNG-QGZVFWFLSA-N 457.552 1.817 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1 223543143 VOACJRHMYODJQD-UHFFFAOYSA-N 472.570 1.385 0 40 JDAB COc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC 224433033 AWLQSWXWDMRBAT-UHFFFAOYSA-N 480.539 1.542 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c(C)c1 575425177 PSZOMNAWVQUGSV-MNOVXSKESA-N 463.792 1.234 0 40 JDAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)C(=O)N[C@@H](CN2CCOCC2)c2ccc(C)cc2)cc1 581731645 KABFDCRTHVXSED-UIOOFZCWSA-N 494.636 1.983 0 40 JDAB CC(C)NC(=O)N1CCN(C(=O)c2cccs2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 4277901 ASRGXVGZWGUWCS-ZWKOTPCHSA-N 477.631 1.933 0 40 JDAB biogenic,in-vitro COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)NCCc1ccccn1 6244243 QTEAIIGTXRCISX-UHFFFAOYSA-N 498.561 1.802 0 40 JDAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC(=O)NCc1ccco1 8825633 WIUXNNRFHRFEFD-JXMROGBWSA-N 487.490 1.934 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccco3)n2CC)c(=O)[nH]c1=O 9493383 KAJNQQPDIFAMMY-UHFFFAOYSA-N 491.574 1.562 0 40 JDAB CCOc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 9507322 HAEJKRCGARWSSJ-UHFFFAOYSA-N 459.532 1.135 0 40 JDAB Cc1cc(C)n2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)nc2n1 9614119 CQEIWKRSZRDUBD-UHFFFAOYSA-N 472.527 1.049 0 40 JDAB O=C(COc1cccc(N2CCCC2=O)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9951576 CLMFHJDABKTPTN-UHFFFAOYSA-N 459.524 1.852 0 40 JDAB COC(=O)Cn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 10830930 NWSKZYOZBONZOF-MRXNPFEDSA-N 493.607 1.620 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 11343696 MRHCUDZHSNFMMG-CYBMUJFWSA-N 469.541 1.029 0 40 JDAB CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12740717 HHPKZQCWPQAUDH-UHFFFAOYSA-N 452.964 1.837 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Cc1csc(-c2cccc(OC)c2OC)n1 13110222 DPWGUVZOOZNUIW-CQSZACIVSA-N 481.596 1.522 0 40 JDAB CN(C(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 13127910 XEDRBOCTESCIHL-FQEVSTJZSA-N 469.563 1.408 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2cc(C)cc(C)c2)cc1OC 13670536 OFTQZQKGCZHHPA-UHFFFAOYSA-N 475.567 1.817 0 40 JDAB CC(C)OC(=O)C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1ccccc1 14404169 HEUFWDKDPRVEEZ-IBGZPJMESA-N 463.556 1.859 0 40 JDAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 20032450 XMTCRTKFFSNNTK-CQSZACIVSA-N 455.558 1.106 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccccc2)n(-c2ccccc2)c1=S 35590868 OPAVXZAAPPZDMP-KKKDIUQISA-N 456.524 1.186 0 40 JDAB biogenic CC[C@@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 84397746 CXBGOBGJHGGWIE-LAVVCGCLSA-N 456.539 1.641 0 40 JDAB Cn1cc([C@@H](O)CNC(=O)C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c2ccccc21 96096551 FJIQNYARIHUVPY-NRFANRHFSA-N 470.551 1.897 0 40 JDAB COc1cccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)n2)c1 223892696 CPLIXZRBZGYAHD-UHFFFAOYSA-N 476.511 1.699 0 40 JDAB COc1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224428014 LNWDOJPUFSWENW-UHFFFAOYSA-N 450.513 1.290 0 40 JDAB Cc1cccc(CS(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224463598 DWTPJJGIVOTPFK-UHFFFAOYSA-N 454.570 1.514 0 40 JDAB Cc1ccc(N2CCNC2=O)cc1NC(=O)CCC(=O)Nc1ccc2c(n1)n(C)c(=O)n2C 1654519550 HQFLQUVCPURKFH-UHFFFAOYSA-N 451.487 1.467 0 40 JDAB COc1ccc(CCNC(=O)CSc2nnnn2Cc2ccc3c(c2)OCO3)cc1OC 1372397 WALPPDVSLKGJCK-UHFFFAOYSA-N 457.512 1.918 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 8407214 AQHGAVNMDKOWBI-JYWRCUDFSA-N 451.504 1.820 0 40 JDAB CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O 8790206 BSUTZRMEUIRFJE-HKUYNNGSSA-N 455.536 1.807 0 40 JDAB biogenic COCCn1cnc2c1c(=O)n(CC(=O)NCc1ccc(F)cc1)c(=O)n2Cc1ccccc1 9128303 PQLFOZHWVGQWHG-UHFFFAOYSA-N 465.485 1.510 0 40 JDAB O=C(CNCC1CCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9140760 UZPRTJNVVWUUSR-UHFFFAOYSA-N 480.631 1.653 0 40 JDAB COc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9494271 MBYNLAGQJUZLMD-CRSSMBPESA-N 454.428 1.157 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(=O)n(C)c1=O 9540222 VMXZXZNZALEVEK-UHFFFAOYSA-N 467.482 1.479 0 40 JDAB Cc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 10141451 JJFQQBZEQBFISW-UHFFFAOYSA-N 455.378 1.875 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2cc(F)cc3c2OCOC3)c1 12527526 INPQPOYEBXBWLM-UHFFFAOYSA-N 454.476 1.704 0 40 JDAB C[C@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12739728 NICAYJHTPJRHLQ-MGPUTAFESA-N 488.518 1.359 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13121160 DNCGOSYFTVNPCY-JOCHJYFZSA-N 491.635 1.354 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O 14624314 PCFFFFIFDMUCNW-SFHVURJKSA-N 471.558 1.255 0 40 JDAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 15306986 PSXZPEHOZXLZPU-FQEVSTJZSA-N 489.642 1.819 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1OC 15520412 OMGTYBIEHBYZDU-MRXNPFEDSA-N 488.566 1.384 0 40 JDAB Cc1cc(C)c2c(c1)[C@@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15969187 ZOBOOOFWKKFYKT-JKVZGMGYSA-N 463.490 1.334 0 40 JDAB O=C(COc1cccc(N2CCCC2=O)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16180019 VRKNWCCUYSDJII-UHFFFAOYSA-N 467.551 1.606 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 18119974 KBTHXHBHGYTKMM-HNNXBMFYSA-N 462.524 1.978 0 40 JDAB Cc1ccccc1Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C 20518897 YVUYRLYPJGYXHU-UHFFFAOYSA-N 476.537 1.341 0 40 JDAB CCn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)cc3)CC2)c(C)n1 22564143 LDHPFWYHHCDBTR-UHFFFAOYSA-N 457.503 1.758 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2 35626986 BRRKBVXNMAJZMQ-GFCCVEGCSA-N 468.509 1.215 0 40 JDAB CCOc1ccc([C@@H](C)NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1OCC 36758841 HNDUUZGHJCENHS-GDBMZVCRSA-N 451.545 1.827 0 40 JDAB CCOc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 40160683 AINSWPPFYGVXCA-GOSISDBHSA-N 478.567 1.603 0 40 JDAB COCCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952893 VCYBHSVTDJKMOD-UHFFFAOYSA-N 467.357 1.699 0 40 JDAB COCCCNC(=O)CN1CCN(c2ncc(C(=O)NCc3ccc(F)c(Cl)c3)c(N)n2)CC1 67336473 RACTVRLOSZGLSU-UHFFFAOYSA-N 493.971 1.056 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4C[C@@H]5CC[C@@H]4C5)CC3)nc21 100155121 GSRNCNYVXKLELZ-CKEIUWERSA-N 456.572 1.695 0 40 JDAB COc1cc(NC(=O)[C@@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)c(OC)cc1Cl 208532209 MFOUYSDERNCILJ-ZFWWWQNUSA-N 457.940 1.617 0 40 JDAB CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224455242 SSXUFWPSFVUNNP-UHFFFAOYSA-N 472.610 1.787 0 40 JDAB CCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(F)ccc1OC 226069791 HHUQYBZYMZVQRY-SFHVURJKSA-N 466.487 1.812 0 40 JDAB Cn1ccnc1[C@H](NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)c1ccc(Cl)cc1 245237694 REDGLDFJXCDWMG-ISARSNTHSA-N 479.990 1.687 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCOCC2)C1 408589405 FLLGXSPSCUWDJN-INIZCTEOSA-N 459.996 1.588 0 40 JDAB O=C(NCCCN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 408595567 SGJNQMWHBCSVPG-INIZCTEOSA-N 474.421 1.688 0 40 JDAB OC[C@@H]1O[C@H](c2ccc(Cc3ccc(O[C@@H]4CCOC4)cc3)c(Cl)c2)[C@H](O)[C@H](O)[C@@H]1O 521205726 AAHMWHSILVZIIK-UTZDURCISA-N 450.915 1.613 0 40 JDAB COc1cc(CN2CC[C@@](O)(CN3CCN(C)CC3)C2)ccc1OCCN1CCC(C)CC1 585271272 DSXBTFZHXVSBIM-AREMUKBSSA-N 460.663 1.990 0 40 JDAB Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 3234835 RWAAMZPVBGGUAU-UHFFFAOYSA-N 462.480 1.540 0 40 JDAB CSCC(=O)N1CC[C@H](NC(=O)NC2CCCCC2)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 3839165 CFICXHCMYQFXRO-ZVDOUQERSA-N 489.642 1.164 0 40 JDAB biogenic,in-vitro CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 8723630 NRXIAGDYQRQMPV-UHFFFAOYSA-N 451.593 1.078 0 40 JDAB N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 8762570 BSNGWBZBAHGPCR-MOPGFXCFSA-N 455.515 1.357 0 40 JDAB biogenic CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)CC1 8778682 JXZNWHOSLRWBHD-UHFFFAOYSA-N 469.571 1.509 0 40 JDAB CN(CCOc1ccc(Br)cc1)C(=O)CNC(=O)CNC(=O)c1cccs1 8935331 LPAOLNMGFJMBMI-UHFFFAOYSA-N 454.346 1.894 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)CNC(=O)c2cccs2)c(=O)[nH]c1=O 9127839 AJDUKVVKWSGTMH-UHFFFAOYSA-N 493.586 1.333 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnnn1-c1cc(C)ccc1OC 9166161 IBIYSCIGHWRSTJ-UHFFFAOYSA-N 492.583 1.969 0 40 JDAB CNC(=O)NC(=O)[C@@H](OC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F)c1ccccc1 9283236 VUMMOAMOFGHBGZ-AEFFLSMTSA-N 497.570 1.966 0 40 JDAB O=C(O)C[C@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O 9531704 MKLDEWFVEYBALZ-ROUUACIJSA-N 485.880 1.567 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@H]1COc2ccccc2O1 9583641 UREINHBAGNNNNV-JOCHJYFZSA-N 489.550 1.323 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc(C)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9592195 UHVHTJICRJOTIZ-AHJNKEMKSA-N 451.472 1.338 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 9764155 OHUANGALZNVTBY-QFIPXVFZSA-N 493.532 1.966 0 40 JDAB COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(OC)c(OC)c(OC)c4)nc32)c1 10045922 YYHIQSCPECHZOJ-UHFFFAOYSA-N 451.439 1.909 0 40 JDAB CC(C)CN(C(=O)CN1CCN(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12538616 ABZIPZSCAPKREV-UHFFFAOYSA-N 456.591 1.586 0 40 JDAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 12688662 ZOPAAUHJXSBTSZ-UHFFFAOYSA-N 473.580 1.389 0 40 JDAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(C(N)=O)cc1 12985803 BCLOPLTYZZPXOM-DZGCQCFKSA-N 453.451 1.480 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 13690553 KEABQVCYZDXDLV-OAHLLOKOSA-N 481.552 1.047 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)c(=O)[nH]c1=O 14655966 SZTQUPCTEGBXBR-LBPRGKRZSA-N 463.922 1.597 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15967761 IXDSTUKBLMMVOC-GGMMCWFTSA-N 496.907 1.173 0 40 JDAB biogenic COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2cc(OC)ccc2OC)cc(C(=O)OC)c1 16188071 QCNVPHPQAWQJPP-UHFFFAOYSA-N 480.495 1.536 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O 18414809 MJEYPNPIYJYWBZ-JOCHJYFZSA-N 474.514 1.126 0 40 JDAB COc1ccc(OC)c(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c1 19943753 UOLILLSLQBPCRL-UHFFFAOYSA-N 477.583 1.656 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20031470 DEVAZTFNIKIZAP-HNNXBMFYSA-N 469.585 1.319 0 40 JDAB Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)c1 20638872 CTIONYCJJFHGMC-JOCHJYFZSA-N 467.545 1.612 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1C(N)=O 22023977 SMRCCXUTNDRXFV-UHFFFAOYSA-N 494.017 1.527 0 40 JDAB CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1 22526779 WESPUYVVQYELLR-UHFFFAOYSA-N 467.573 1.339 0 40 JDAB CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)N(C)C)cc1 28817472 RJDPKTLYPWRMME-JOCHJYFZSA-N 489.642 1.506 0 40 JDAB CC(=O)N[C@H]1[C@@H](n2nc(-c3ccccc3)n(-c3ccccc3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O 35590872 OPAVXZAAPPZDMP-MERXZDIISA-N 456.524 1.186 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 36092083 YJFZFCJZWKCSLL-YGWSKSRPSA-N 461.518 1.898 0 40 JDAB O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCN(CC(=O)N2CCCC2)CC1 36384647 ZJFCBPJBOFCTNU-UHFFFAOYSA-N 490.548 1.531 0 40 JDAB O=C(Cc1ccc(-c2nn3c(CC(=O)N4CCOCC4)nnc3s2)cc1Cl)N1CCOCC1 41126991 CMMOARYGLWRAMX-UHFFFAOYSA-N 490.973 1.309 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)O2 44857177 SINLAIPTXBQNRF-IFXJQAMLSA-N 452.554 1.803 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NC[C@H]1CCCO1 101490677 SPZMRXFGXOOHEM-SOLBZPMBSA-N 472.007 1.836 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222810848 ZZAZRJAJKBMJLF-MRXNPFEDSA-N 480.562 1.610 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN([C@@H]4CCSC4)CC3)cc21 225576108 KQYGQOPNWZAELJ-LJQANCHMSA-N 480.656 1.671 0 40 JDAB CC(C)S(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)CC1 524732305 JABGDNVHKQAUCD-QFIPXVFZSA-N 482.562 1.684 0 40 JDAB Cc1nn(C)cc1CCC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585283040 AUJBRDPFTYEMIB-VWLOTQADSA-N 488.560 1.726 0 40 JDAB CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OC[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O 2037879670 KNVZRMYHMRLXON-WKCGWZECSA-N 471.982 1.797 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=O)CCc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 8775410 BULFBXGRPNQEHH-UHFFFAOYSA-N 486.576 1.763 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c(C)c1 9255088 CMQHKXZLMAOTHY-UHFFFAOYSA-N 494.591 1.397 0 40 JDAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CC(=O)OCc2ccccc2)n(C)c1=O 9291671 SMPFVNVJHDCCRZ-UHFFFAOYSA-N 458.478 1.401 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)NC(=O)N[C@@H]1C 9646709 BTEUZLGFOQIYAK-GGRMYQCBSA-N 459.524 1.639 0 40 JDAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ncccn2)CC1 9737499 JFKYEECAWIJAAN-NRFANRHFSA-N 450.543 1.405 0 40 JDAB CNC(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 9779782 YOIJJVXERIXUCJ-UHFFFAOYSA-N 472.523 1.767 0 40 JDAB CCn1c(CN2C[C@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 12547835 JXNDPOMILBHGKA-HXUWFJFHSA-N 457.556 1.820 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)NC(=O)N[C@H]1C 12752363 QWOLVLLUXFNROX-ZDUSSCGKSA-N 483.518 1.288 0 40 JDAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12882658 AEMKCJOUUUNURC-IRUWDQCASA-N 468.623 1.995 0 40 JDAB CC(C)(C)NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)CC1 12906813 CHBHSPHEIPXYFT-SANMLTNESA-N 479.581 1.666 0 40 JDAB COc1ccc(CNS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)cc1OC 13693433 QVFCUCZIESNAFR-CYBMUJFWSA-N 484.552 1.503 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CC1 14136540 YZPCLTAEXHLOQO-UHFFFAOYSA-N 474.627 1.957 0 40 JDAB CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccco1 18240486 RMMJTHJFMGFRPT-IBGZPJMESA-N 457.439 1.433 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C 20030957 KIGLTNBCDHGFPB-UHFFFAOYSA-N 495.623 1.725 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 20031282 WXOQJOZHSPWVKQ-UHFFFAOYSA-N 483.612 1.581 0 40 JDAB CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 20676713 QIXNPJVLKWBFCA-HSZRJFAPSA-N 463.582 1.727 0 40 JDAB Cc1ccc(CNC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1F 23174657 DVPZYXBXOYLULF-UHFFFAOYSA-N 477.562 1.582 0 40 JDAB CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1cccnc1 32124093 HNSXFCWLRGLQIV-NYHFZMIOSA-N 467.526 1.656 0 40 JDAB biogenic Cc1cccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)c1C 32945080 HNWCZJXVXQHNBZ-HZPDHXFCSA-N 459.524 1.874 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)c(OC)c2)C1=O)[C@H]1CCS(=O)(=O)C1 34896579 LCOOQRWVTFZZRZ-KHJUTWJGSA-N 481.571 1.285 0 40 JDAB Cc1cc(NC(=O)CN2CCN(C(=O)c3cccc(I)c3)CC2)no1 36407976 CNMDYNGOWSVEMG-UHFFFAOYSA-N 454.268 1.984 0 40 JDAB COC(=O)c1ccc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224493279 YOTSRLRBIAKYBI-UHFFFAOYSA-N 498.579 1.160 0 40 JDAB COCCn1cnc2cc(C(=O)N3CC[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)ccc21 257254467 KDDXQEGLDTXWAC-VGOFRKELSA-N 450.503 1.243 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2C(=O)C(Cl)(Cl)Cl)c1 575425974 JVWPRMXZOSNIME-APPZFPTMSA-N 499.177 1.669 0 40 JDAB CCOc1cc(CN(C)C[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCOCC1 585274381 VUOLQPGLSTZSTD-SANMLTNESA-N 485.629 1.968 0 40 JDAB CCOC(=O)C1=c2s/c(=C\c3ccccc3F)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccccc1F 1445569 BWRWOKHXSSNHOD-FSEPTYSPSA-N 498.507 1.828 0 40 JDAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)ccc23)cc1 8764753 ZKAIELXGYJZEOU-OALUTQOASA-N 459.476 1.122 0 40 JDAB biogenic CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O 8790955 DZQKKUFHQVZFLY-XPGWFJOJSA-N 480.521 1.204 0 40 JDAB biogenic C[C@H](O)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 8918417 JHRIZYALDVJKKK-SNRMKQJTSA-N 477.558 1.311 0 40 JDAB biogenic CN(C)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1 9156768 RWQWDYYDDCLAPW-UHFFFAOYSA-N 452.378 1.898 0 40 JDAB O=C(Cn1c(=O)n(CCC(=O)N2CCCCC2)c(=O)c2sccc21)Nc1ccc2c(c1)OCO2 9410269 AMTYUXNCZCHHOP-UHFFFAOYSA-N 484.534 1.995 0 40 JDAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)cc1 9419320 KDVJKIJVJGRMAQ-JOCHJYFZSA-N 488.422 1.928 0 40 JDAB CC(C)Cn1c(N)c(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(=O)n(C)c1=O 9492604 PIPYYCYZVHHCEM-UHFFFAOYSA-N 481.431 1.580 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9577951 ONUIIQFUFQZOND-LJQANCHMSA-N 481.958 1.518 0 40 JDAB Cc1ccc(NC(=O)Cn2nnn(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCCCC1 9671042 AVPWPPGAVAPEBI-UHFFFAOYSA-N 456.528 1.551 0 40 JDAB CCOc1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N(C)C 12690024 YLCHUEIGMGWUCW-HZPDHXFCSA-N 451.545 1.839 0 40 JDAB O=C(CSc1nnc(-c2ccc[nH]2)o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12862434 JFONJCPQYQUZLB-QGZVFWFLSA-N 455.496 1.668 0 40 JDAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1=O 13096058 UXCRJBWRPIFDHH-UHFFFAOYSA-N 480.587 1.845 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)cc1OC 13150540 SEPGBRWHSXRERH-OAQYLSRUSA-N 493.568 1.512 0 40 JDAB COCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14511317 OVUGWJVQWMTXBU-UHFFFAOYSA-N 477.521 1.587 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 16024913 DOFYAHSTBWILHC-ZHSNQQFMSA-N 455.898 1.655 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 16363734 GXZAJNAEYNQIJH-UHFFFAOYSA-N 462.529 1.943 0 40 JDAB Cc1nc2sc(C(=O)OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c(=O)[nH]1 17714805 MAVFSJRPGNYAFV-CQSZACIVSA-N 467.569 1.717 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)c(=O)[nH]c1=O 18415288 AWMLBXPUYQCHPX-HSZRJFAPSA-N 470.530 1.047 0 40 JDAB CCn1c(=O)c(=O)n(CC(=O)N(C)[C@H]2CCCc3ccccc32)c2cc(S(=O)(=O)N(C)C)ccc21 23267116 GSNBDAGFVCDIDB-FQEVSTJZSA-N 498.605 1.969 0 40 JDAB Cc1cc(I)ccc1NC(=O)Cn1cc(S(=O)(=O)N(C)C)ccc1=O 25132338 KEIUCUDZNAINGO-UHFFFAOYSA-N 475.308 1.650 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)Nc3cccc(O)c3)c(=O)c2cc1OC 32124129 SJASOPOFXITMSP-KRWDZBQOSA-N 486.550 1.996 0 40 JDAB biogenic O=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@@H](C(=O)O)[C@H]2C(=O)OCc2cccnc2)[C@H]1C(=O)OCc1cccnc1 33691114 UKHOJWHYTHWJTO-KYRVCDIISA-N 466.446 1.713 0 40 JDAB CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1nc2ccccc2c(=O)[nH]1 34872138 DIEXCSHQTXKWJE-UHFFFAOYSA-N 474.521 1.119 0 40 JDAB Cc1noc(CCCn2c(=O)c3cc4c(cc3n(CC(=O)Nc3nccs3)c2=O)OCO4)n1 62728296 QBGXFEVPDXISLX-UHFFFAOYSA-N 470.467 1.311 0 40 JDAB Cc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1 96306481 UYROJZMKCYZATD-IBGZPJMESA-N 475.505 1.461 0 40 JDAB COCCNC(=O)CN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)CC1 96997548 JOPDXSXHFOIWHC-UHFFFAOYSA-N 455.490 1.858 0 40 JDAB Cc1ccc(CC2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 100745216 PNQMKQHEWLVLHB-WOJBJXKFSA-N 462.550 1.855 0 40 JDAB CCOC(=O)/C=c1/s/c(=C\c2cc3ccccc3nc2O)c(=O)n1CC(=O)N(CC)CC 104571718 AHSMZCRKTJGPQO-KCAJXKFRSA-N 455.536 1.204 0 40 JDAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224208038 HHRJPSGXBNANRI-UHFFFAOYSA-N 483.612 1.515 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224315460 BMOPYZOSOPNSOS-BGYRXZFFSA-N 475.567 1.307 0 40 JDAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCCC2=O)cc1 224471261 DDSBMENEQIZGJX-UHFFFAOYSA-N 487.578 1.639 0 40 JDAB O=C(NCCSc1ncn[nH]1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 226082921 BZWJKKIRGJJBGA-LBPRGKRZSA-N 474.406 1.876 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 408701125 RWXGUMKENWTEDW-UHFFFAOYSA-N 481.958 1.989 0 40 JDAB C[C@@]12CCC[C@@](C)(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]1CC[C@]13CC(=O)[C@](C)(CC[C@@H]12)C3 1772591731 MXPANPFFHMVCBQ-RHUVTPSESA-N 480.598 1.702 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 711947 LQUOFIYDQCWQOO-CUYVQJCZSA-N 450.241 1.714 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)NC(=O)N[C@H]1CC 8735309 HZCMYHDTFNPGSI-FUHWJXTLSA-N 479.555 1.682 0 40 JDAB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)CC1 9001509 XXWGGEFOBPZFNH-UHFFFAOYSA-N 481.586 1.818 0 40 JDAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(c2ncccn2)CC1 9396722 VOIDMHCSXVHZEE-HXUWFJFHSA-N 469.542 1.854 0 40 JDAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2C3C=CC([C@@H]2C1=O)[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]31 9404782 QVTBAJCUTAIVEU-MJOCZKJESA-N 474.510 1.003 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9807309 PYGKWOPFIQYGAD-IBGZPJMESA-N 459.568 1.898 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 9963742 LVTSQEIIOJPPFM-UHFFFAOYSA-N 479.511 1.216 0 40 JDAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCCc1ccccc1 10459622 HSSJQOCBOYMCPS-UHFFFAOYSA-N 469.563 1.633 0 40 JDAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1c(OC)cccc1OC)CC2 10705567 SWTZTLGTBANRHK-UHFFFAOYSA-N 464.540 1.839 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1 12080677 CQTQRGGJXTVMTN-GOSISDBHSA-N 453.467 1.053 0 40 JDAB CCOc1ccc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2C)cc1 12573044 IGAOBYXZRHMKHU-UHFFFAOYSA-N 454.512 1.903 0 40 JDAB COc1ccc(/C=C/C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1S(=O)(=O)N1CCCCC1 12638893 XXGFNYRYDBWZLV-SOFGYWHQSA-N 486.550 1.720 0 40 JDAB O=c1cc(CN2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cn3)CC2)nc2sccn12 12676690 OOVLXKKZOGMZGT-UHFFFAOYSA-N 474.612 1.648 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12752845 JLPNGRKZXONDRU-JOCHJYFZSA-N 485.562 1.596 0 40 JDAB Cc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1S(=O)(=O)N1CCOCC1 13120960 PYTDDXSPURUTHA-UHFFFAOYSA-N 464.569 1.780 0 40 JDAB COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1C(=O)N1CCCC1 13631868 YONKUKVBLWGUCF-UHFFFAOYSA-N 493.607 1.933 0 40 JDAB NC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 14252587 MGQRWJBBBHOCGB-HKUYNNGSSA-N 473.551 1.071 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CCCn2c(=O)oc3ccccc32)c(=O)[nH]c1=O 14624432 PTZXQTNLUIGKBM-UHFFFAOYSA-N 459.503 1.287 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCC2)cc1 16954958 GPYMOWSSRMVLMJ-UHFFFAOYSA-N 456.528 1.348 0 40 JDAB CCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)CC1 19797273 RVYUFSCHFZUTOA-IRXDYDNUSA-N 464.993 1.490 0 40 JDAB COc1ccc2[nH]cc(CCNS(=O)(=O)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)c2c1 21010584 JTWGJWZYTNRGRR-MRXNPFEDSA-N 466.585 1.870 0 40 JDAB CCN(CC)C(=O)CSc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1N 21375912 ISIWZMBXVAPUMJ-UHFFFAOYSA-N 479.632 1.450 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1CCN1CCOCC1 22406470 QSXBHDOSOPSFLZ-UHFFFAOYSA-N 450.543 1.341 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 22511133 BFSVLBWMTVAVMC-FQEVSTJZSA-N 495.579 1.645 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 22924259 MDHRJONVBDNHIO-UHFFFAOYSA-N 483.535 1.721 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 22930113 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FYPKLJZUFDBZSY-VLFLLPOHSA-N 474.561 1.890 0 40 JDAB COC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]1[C@@H]1[C@@H](CCC16OCCO6)[C@@H]5[C@@]2(C(=O)OC)[C@H]4[C@@H]1[C@@H]3CCC12OCCO2 104293498 UGZMQGGKOONFSC-PIOIZXNZSA-N 472.534 1.609 0 40 JDAB CC[C@H](C)NC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2OC[C@H]2CCCCO2)CC1 516736283 BRFQNDJTXBYYLH-RBUKOAKNSA-N 460.575 1.632 0 40 JDAB O=C1CN(CC(=O)N2CCC(c3cncc(Nc4ncc(-c5ccccc5)s4)n3)CC2)CCN1 585263267 UEDLYDZAGCLMGF-UHFFFAOYSA-N 477.594 2.482 0 40 JDAB CN(C)S(=O)(=O)N1CCC2(CC1)O[C@H](C(=O)Nc1ccc(Cl)cc1)Cn1ccnc12 2055795792 ZIFBVMVRLMFFIR-INIZCTEOSA-N 453.952 1.672 0 40 JDAB CCCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2cc(S(N)(=O)=O)ccc21 9314679 MGNOBAAKIOKLGN-UHFFFAOYSA-N 494.599 1.472 0 40 JDAB O=C(COc1ccccc1)NCC(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9388151 ZYXZRTIYAUBFKT-UHFFFAOYSA-N 474.535 1.782 0 40 JDAB CCN(C(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 9477493 XKEIVUAVLBKEGM-OAQYLSRUSA-N 483.590 1.798 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9577828 VMDPFSQSVQLXEU-FQEVSTJZSA-N 463.531 1.612 0 40 JDAB Cc1c(C)c2ccc(OCC(=O)NCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)cc2oc1=O 11867027 WXQMVDVSDYDVFE-HFJWLAOPSA-N 499.564 1.175 0 40 JDAB CN1C(=O)c2ccc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cc2C1=O 12978419 SGEHQADIKNKNNW-UHFFFAOYSA-N 452.492 1.712 0 40 JDAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1C 13117074 LFNFLELJROPOJE-WMZHIEFXSA-N 455.536 1.402 0 40 JDAB COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 14234297 WIBKDOVKTSOYLG-UHFFFAOYSA-N 473.551 1.314 0 40 JDAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16013137 VSKSPZHWNJAIFH-XNGFIGEISA-N 456.861 1.275 0 40 JDAB CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20033013 KIVZPAAXAWNADJ-UHFFFAOYSA-N 467.613 1.874 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c(=O)n(C)c1=O 21543318 PIEVEVXCYIIQBD-SFHVURJKSA-N 463.446 1.160 0 40 JDAB Cc1ccc(C(C)C)c(OCc2nnc(S[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n2N)c1 21605450 VFMMKFXLPZMWPE-LSDHHAIUSA-N 467.617 1.787 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)C1=O 22779734 LUVFLRQSGWBTTQ-RUZDIDTESA-N 496.543 1.270 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)cc1 22797767 MRBKHPWSFGBOKI-UHFFFAOYSA-N 466.607 1.964 0 40 JDAB COC(=O)c1ccc(NC(=O)COc2coc(CN3CCN(C(=O)c4ccco4)CC3)cc2=O)cc1 22852806 MGFFTHIQACGJDF-UHFFFAOYSA-N 495.488 1.995 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O 23079011 RQJLDXOKFGOXTD-JOCHJYFZSA-N 480.506 1.683 0 40 JDAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cccc(S(=O)(=O)NC(C)C)c1 23893266 OHWTWSMAJZKVAP-UHFFFAOYSA-N 460.556 1.963 0 40 JDAB CC[C@H](C)N(C(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 24820971 XIKYRBPULOBSIG-WMZOPIPTSA-N 467.588 1.532 0 40 JDAB C[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 24970510 QKAPURMGJXPJIS-MAUKXSAKSA-N 476.555 1.779 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)C1 31807052 XQYZYKMFMKAEIE-CYBMUJFWSA-N 489.381 1.438 0 40 JDAB CCCn1c(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)c2c1nc(C)n2CCOC 32958124 NPLWGWBUZOUCGF-UHFFFAOYSA-N 484.557 1.200 0 40 JDAB O=C1C(=O)N(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)c2cc3c(cc21)OCCO3 40149177 LHQFUVLDSBRCRT-UHFFFAOYSA-N 461.474 1.953 0 40 JDAB CCCn1cc(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1 67337040 SJJOYJXAESNYCB-UHFFFAOYSA-N 491.614 1.675 0 40 JDAB CCCCNC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)cc(OC)n2)cc1 199425848 YTNNNCHFWKZNPF-UHFFFAOYSA-N 465.532 1.930 0 40 JDAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cccc(OC)c1)S(C)(=O)=O 225290394 SLDVGRUUNQJBNY-CYBMUJFWSA-N 474.586 1.995 0 40 JDAB Cc1nc2ccccc2n1CCC(=O)N1CCC[C@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2 257260109 LBIMBXVHTTWTCX-DEOSSOPVSA-N 451.527 1.519 0 40 JDAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2cccc(CNC(=O)COC(C)=O)c2)cc1 257271496 MYOUJVIRGLYLPH-DNQXCXABSA-N 467.566 1.879 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)[C@@H]21 604419469 YKZAAVVHFVMERA-YEJXKQKISA-N 485.518 1.122 0 40 JDAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)CNS(C)(=O)=O)Cc2ccc(Cl)cc21 643588661 GQCBBPTUOPVBRJ-UHFFFAOYSA-N 459.012 1.685 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1 2133786 QYQWWRVZUNYMAM-NQTMHUJASA-N 492.525 1.703 0 40 JDAB biogenic CCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](NC(=O)CC)(C(F)(F)F)C(=O)N3)cc1OCC 2192244 RYURQAPMUWNHHE-OAQYLSRUSA-N 498.458 1.813 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C[C@H](C)O1 3006953 VGKHOORPLZDJIR-KBPBESRZSA-N 492.623 1.885 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)Cc1ccc(OC)c(S(=O)(=O)N3CCOCC3)c1)CC2 3456162 WGZPGDZPFCKYQM-UHFFFAOYSA-N 490.578 1.861 0 40 JDAB COc1ccc([C@@H](C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1 6134548 IRLQHQSYXGBNKQ-KRWDZBQOSA-N 463.560 1.171 0 40 JDAB COc1ccc(CCNC(=O)COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 6162685 IFNXLPIHAPLRPE-UHFFFAOYSA-N 490.509 1.362 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 8728113 UTSLMGYUKFRJGC-OXJNMPFZSA-N 455.964 1.779 0 40 JDAB COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3cccnc3)S(C)(=O)=O)cc12 8870506 SOMMWSQDJSRDCI-UHFFFAOYSA-N 465.509 1.545 0 40 JDAB CC(C)C[C@@H](C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 9206636 FJJBEYMJYOMHMZ-JZXOWHBKSA-N 474.535 1.740 0 40 JDAB CCOc1cc(C(=O)O[C@@H](C(=O)NC(=O)NC)c2ccccc2)ccc1OCC(=O)N1CCOCC1 9284177 VODVRICNIHVYBJ-JOCHJYFZSA-N 499.520 1.677 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)NCc3cccc(OC)c3)C2)cc1 9418968 CNGZEEPESLWRBV-HKUYNNGSSA-N 489.594 1.926 0 40 JDAB C[C@H](NC(=O)CN(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccc(F)cc1 9442127 AOJJAUCZSSWLTO-INIZCTEOSA-N 496.543 1.078 0 40 JDAB Cc1cn2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 10233467 DKVSSMBJDVQZLD-RMKNXTFCSA-N 490.545 1.808 0 40 JDAB O=C1CCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12567718 HFLRZVSAJOKTKP-UHFFFAOYSA-N 453.870 1.814 0 40 JDAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1 12856242 GBZVOSLBZMQJIB-WMZOPIPTSA-N 495.941 1.033 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1 13112895 SZDPDCDALAKXDD-UHFFFAOYSA-N 499.593 1.438 0 40 JDAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 13567088 ADCFHZUUYWGXCQ-UHFFFAOYSA-N 477.558 1.883 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 13575291 DOFYAHSTBWILHC-PRHHBONVSA-N 455.898 1.655 0 40 JDAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1ccccc1 13624906 KLCNQPOBTVRNNX-UHFFFAOYSA-N 487.607 1.915 0 40 JDAB COc1ccc(C)cc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O 13673011 ZVNCIWMSVCBRBR-UHFFFAOYSA-N 495.623 1.611 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 14401830 ILVNIADQISQLEX-UHFFFAOYSA-N 463.556 1.862 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)C(=O)c2cc3c(cc21)OCCO3 16875429 FSHFUIHOHSQNLS-OAHLLOKOSA-N 474.539 1.250 0 40 JDAB O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 17170337 XGGOEJVWCIVDOB-UHFFFAOYSA-N 469.519 1.397 0 40 JDAB CN(C)C(=O)COc1ccccc1C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 22135041 MHNMWKJPAPOXEV-UHFFFAOYSA-N 461.540 1.105 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)C1 22790098 OXEIEKNJOZPTNX-DHIUTWEWSA-N 485.673 1.257 0 40 JDAB CCn1c(CCC(=O)NCc2ccccc2CN2CCOCC2)nc2cc(S(N)(=O)=O)ccc21 23936703 DPWKONXVDPHTJB-UHFFFAOYSA-N 485.610 1.785 0 40 JDAB COCCN(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1nc2ccccc2c(=O)[nH]1 32751406 VWDXPFFJOQLPDW-UHFFFAOYSA-N 472.567 1.593 0 40 JDAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CN(C)S(=O)(=O)c1ccccc1 32824890 PSHYPKBQNPHMDG-UHFFFAOYSA-N 474.539 1.610 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 35343994 TUYDBAWMAASBOM-FQEVSTJZSA-N 468.466 1.048 0 40 JDAB C[C@H](C(=O)NCc1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 35400265 SWOIWPZKRIMQFO-MRXNPFEDSA-N 465.597 1.921 0 40 JDAB CCOc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)ccc1OC(F)F 36007862 NWUGVLCKJQIUFF-UHFFFAOYSA-N 487.529 1.674 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 38756040 WXTCLBQFDDFQMR-UHFFFAOYSA-N 472.504 1.666 0 40 JDAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3cnc(-c4cccc(F)c4)nc3)cc21 40156804 CZPDQCFOQYAJHK-UHFFFAOYSA-N 458.427 1.894 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(NC(C)=O)cc4)c(=O)c3s2)C1 67226365 JSHOKQRMMGIDRA-OAHLLOKOSA-N 497.581 1.803 0 40 JDAB CS(=O)(=O)c1ccc(-n2nnnc2COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1 95537689 NJQXQIJVPJSXAP-UHFFFAOYSA-N 491.448 1.520 0 40 JDAB COc1ccc2cc([C@H](CC(=O)N3CCOCC3)c3oc(C)cc(=O)c3O)c(=O)n(C)c2c1 96114397 LWYUNDZNCBEYHT-KRWDZBQOSA-N 454.479 1.895 0 40 JDAB biogenic COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)C=C2 96231796 ZNBOUAAPSMHVRV-UHFFFAOYSA-N 499.589 1.901 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccnc1 101488045 BLZCUWQPFCCKNP-MAEOIBBWSA-N 462.547 1.738 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222383714 NPGPXLZECHLQHR-KRWDZBQOSA-N 464.563 1.910 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225422394 JDMWYDURUBDMIE-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB NC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 524729878 MTTLFXVCVZPJHU-SYNHAJSKSA-N 477.517 1.839 0 40 JDAB biogenic COc1ccccc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1889249486 MBYNLAGQJUZLMD-TXVWBRJLSA-N 454.428 1.157 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1)C2=O 3378308 JVKAQGZYMPHOHK-XUSGNXJCSA-N 467.425 1.588 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)CC2)cc1 3477693 SGRGDZVHINYMTG-DEOSSOPVSA-N 498.561 1.058 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)n1 6547384 UBYXCKVXPODYHP-UHFFFAOYSA-N 464.529 1.972 0 40 JDAB CCOC(=O)[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)O[C@@H]1C(=O)OCC 6576959 WMTMXUWRLUWLAX-UGSOOPFHSA-N 450.419 1.721 0 40 JDAB CCOC(=O)CSc1nc(SCC(=O)OCC)c2cnc(N3CCN(C)CC3)nc2n1 8453267 UPZBVNOQRNAXPN-UHFFFAOYSA-N 466.589 1.482 0 40 JDAB CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2ONC3(C(=O)CC(C)(C)CC3=O)[C@H]2C1=O 8781660 FOPPSMAMRPSTSJ-CHWSQXEVSA-N 474.823 1.690 0 40 JDAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1C 8881469 WNNGDYUGZXIBRB-UHFFFAOYSA-N 452.467 1.365 0 40 JDAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 9119711 LHZAZVPDUDQOCO-HSZRJFAPSA-N 460.531 1.980 0 40 JDAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3nnc(C)s3)n2C)cc1 9328688 BLVZFEARHYEPHD-ZDUSSCGKSA-N 463.545 1.178 0 40 JDAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(C(=O)C2CC2)CC1 9386157 DVSWFXWSRKRPKZ-MRXNPFEDSA-N 455.964 1.492 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O 9386331 RGJKYXUBCFRRRU-RUZDIDTESA-N 476.537 1.855 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)n(CCO)c(=O)c3c4c(sc32)COC(C)(C)C4)cc1 9435304 FGWSWSUQFBMHPF-UHFFFAOYSA-N 459.524 1.716 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c(=O)n(C)c1=O 9540421 HVHVHFHYRQNBNW-CYBMUJFWSA-N 495.565 1.560 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9544523 LPXDGISTUUNGPN-KRWDZBQOSA-N 489.550 1.316 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1 9576462 YBIWZGUMDJJSRX-FQEVSTJZSA-N 495.985 1.561 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9577727 PVSHOPZNJXKIMD-NRFANRHFSA-N 459.568 1.782 0 40 JDAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCN3CCC(C)CC3)c(=O)[nH]c2c1 9589684 XKVWEWLZMAXJSU-UHFFFAOYSA-N 458.559 1.885 0 40 JDAB COc1ccc(Cn2nnnc2SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1 9605073 OOGRUOFNZOKUKI-NRFANRHFSA-N 467.511 1.321 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)NC(=O)N[C@@H]1C 9637096 MCMYAWIIDWFOAR-NEPJUHHUSA-N 465.890 1.763 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 10040395 ZYQZCOGCBDIUDK-DODNOZFWSA-N 475.450 1.697 0 40 JDAB biogenic CCOC(=O)[C@H]1CCCN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1 10257085 DDAATTQHCHNQOF-KRWDZBQOSA-N 455.511 1.485 0 40 JDAB CCOC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 10694054 QNOPRTUUURTDFM-UHFFFAOYSA-N 475.523 1.945 0 40 JDAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1NS(C)(=O)=O 12825071 VMLDVGANURPRBR-UHFFFAOYSA-N 469.541 1.340 0 40 JDAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O 12947876 YDYVHBAUAMADOD-PUAOIOHZSA-N 464.522 1.908 0 40 JDAB COc1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1NC(C)=O 13028154 QZXDDYQMRXGHCJ-UHFFFAOYSA-N 465.503 1.948 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 13028758 PXAUITGFFCCNGQ-QHCPKHFHSA-N 454.552 1.976 0 40 JDAB CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C(=O)NCCc1ccccc1 13128207 CVJGRFUQULTOSU-UHFFFAOYSA-N 464.526 1.014 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(OC)c(OC)c1)N(CCOC)C(=O)Cn1nnc2ccccc21 13509242 QECNFVGVQYIYFR-HSZRJFAPSA-N 485.541 1.427 0 40 JDAB CCc1ccc(OC[C@H](O)Cn2c(OC(=O)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 13563606 CVJKYAWFXMHVOQ-QGZVFWFLSA-N 464.478 1.645 0 40 JDAB CCN1C(=O)[C@@H](NC(=O)C(=O)NC[C@@H](O)c2ccc(O)cc2)c2cc(Br)ccc21 13684396 PTBJSAPOQBJMGE-SJORKVTESA-N 462.300 1.528 0 40 JDAB O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 15186610 QRWYJFURUJUGIU-UHFFFAOYSA-N 491.541 1.352 0 40 JDAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 19867493 OWTVYCJWKMWMBG-UHFFFAOYSA-N 466.585 1.966 0 40 JDAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(Cc2ccccc2)CC1 20728320 YKCCDXVUFINELW-IBGZPJMESA-N 450.495 1.775 0 40 JDAB Cn1cccc1C(=O)NC(=O)CSc1nnc(SCC(=O)NC(=O)c2cccn2C)s1 20822931 HBPOOWALTUVJJG-UHFFFAOYSA-N 478.581 1.313 0 40 JDAB COc1ccc([C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 22795266 XTNGWZUWARGXGB-FQEVSTJZSA-N 454.527 1.145 0 40 JDAB CCc1nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c2c(n1)c(C)nn2C 28557573 IWQIUPSSFSRFOS-UHFFFAOYSA-N 457.560 1.703 0 40 JDAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC 33047877 PZPHAMGTWBOYHG-UHFFFAOYSA-N 460.512 1.727 0 40 JDAB COC(=O)c1ccc(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)cc1 33939996 BUQOPWHNKSCMEU-WGUDDOKHSA-N 481.549 1.712 0 40 JDAB CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC(C)C 36569480 LGHADUOZEVDLTD-GOSISDBHSA-N 459.609 1.989 0 40 JDAB CCCS(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(OC)cc4)sc3n2)CC1 41085913 NWRNHNSCZNJUMW-UHFFFAOYSA-N 463.585 1.684 0 40 JDAB O=C(NCCN1CCOCC1)[C@@H]1C[C@]2(CO1)CN(C(=O)c1ccc(F)cc1)c1ccccc12 96143974 WURAKAULSFSEHZ-WIOPSUGQSA-N 453.514 1.961 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)c1 96302101 OJATXKDBEIFFKM-HXUWFJFHSA-N 481.553 1.010 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100876629 CBCBJHGQCVLVMU-XDOYNYLZSA-N 495.535 1.290 0 40 JDAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC 214650387 XXCRURZDBPJHQS-LDADJPATSA-N 478.523 1.922 0 40 JDAB CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@@H]2C[C@@H](O)CN23)cc1 225398525 SFRJVSCLQLJHJA-CTNGQTDRSA-N 452.511 1.105 0 40 JDAB biogenic,in-vitro COc1ccc([C@@H](CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)NS(C)(=O)=O)cc1 225953224 KWDJUGMRJQNRNR-LJQANCHMSA-N 469.585 1.079 0 40 JDAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCc1ccc(S(N)(=O)=O)cc1 257227264 FOJXCUSHRHVFCP-XMMPIXPASA-N 483.594 1.700 0 40 JDAB NC(=O)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408655718 LMSUIFYDXVGACX-NSFRYCMZSA-N 459.285 1.908 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCOCC1 408693413 SPZKUTLMCDHZMY-UHFFFAOYSA-N 459.568 1.674 0 40 JDAB O=S1(=O)CC[C@H](NN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575425437 YXWJISGYZHEAPN-OALUTQOASA-N 490.669 1.604 0 40 JDAB COc1cc(CNC[C@@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCOCC1 585273030 OTARIHRDIOHSLN-DEOSSOPVSA-N 457.575 1.317 0 40 JDAB Cc1ccc(-n2nc(C(=O)N3CCC4(CCCCOCCNC(=O)[C@H](C)NC4=O)CC3)nc2C)cc1 643564219 ZHWUDQCLPLLPOI-IBGZPJMESA-N 496.612 1.928 0 40 JDAB CN1CCC2(CCOc3cc(C4CCOCC4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1 1548890325 OGVXDMZZAVRZFO-UXHICEINSA-N 493.626 1.068 0 40 JDAB CS(=O)(=O)CCC(=O)N1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)NC4CC4)n3C[C@H]12 1565556716 ZEBOFFGUIHDZIZ-MBSDFSHPSA-N 471.583 1.090 0 40 JDAB O=C(CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1)NC[C@@H]1CCCO1 887624 KABPXOPMYUMHMH-INIZCTEOSA-N 458.519 1.865 0 40 JDAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 2632142 JGMODUKNAKFPOX-UHFFFAOYSA-N 481.958 1.929 0 40 JDAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/NCCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 8788782 KRTLUNZEHYQHDL-RNBMDMPNSA-N 462.587 1.267 0 40 JDAB biogenic O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccc(F)cc1 9317162 IUCKAWWUAIQUOM-UHFFFAOYSA-N 468.478 1.501 0 40 JDAB CCc1cccc(OC[C@@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1 10385212 MILMGLOOXDAZCJ-INIZCTEOSA-N 453.499 1.641 0 40 JDAB CCOC(=O)C1=C(CSc2nnnn2C[C@@H]2CCCO2)NC(=O)N[C@H]1c1cccs1 10422000 FTBAROAODIUJNR-NHYWBVRUSA-N 450.546 1.877 0 40 JDAB CNS(=O)(=O)c1ccc(C(=O)NCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1 12678299 KANWMCSLSMFZCS-UHFFFAOYSA-N 469.567 1.786 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)Cc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12858276 LMFFUMLSUAYEFL-UHFFFAOYSA-N 461.538 1.604 0 40 JDAB CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc12 16872771 QKPVPHCQYMYQBU-UONOGXRCSA-N 463.585 1.580 0 40 JDAB Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 20080766 COVBOEYSKYIGCO-UHFFFAOYSA-N 456.934 1.729 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 21136073 DURRZSWOEXWHHW-UHFFFAOYSA-N 479.511 1.235 0 40 JDAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1 22513914 XXWBFACWOKWQJO-UHFFFAOYSA-N 475.552 1.991 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)CC1 22788366 IONZAAKRPGOLKQ-UHFFFAOYSA-N 479.647 1.332 0 40 JDAB COCCn1c(N)c(C(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c(=O)[nH]c1=O 24786809 CXOHXPRFCVVABR-UHFFFAOYSA-N 481.332 1.288 0 40 JDAB COc1ccc(C(=O)NCc2cccnc2-n2cccn2)cc1S(=O)(=O)N1CCOCC1 24793499 LIUAVFGAOWZKNJ-UHFFFAOYSA-N 457.512 1.227 0 40 JDAB CC(=O)Nc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 31773014 FJWPVISDVIXHIV-GOSISDBHSA-N 472.566 1.407 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1cccnc1 32124092 HNSXFCWLRGLQIV-QRQCRPRQSA-N 467.526 1.656 0 40 JDAB biogenic COc1ccc(N2Cc3nn(CC(=O)N4CCN(c5ccc(C)cc5)CC4)c(=O)n3C2=O)cc1 66091307 LIGJAORTIUDQFI-UHFFFAOYSA-N 462.510 1.699 0 40 JDAB COc1ccccc1N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(O)nc3n2)CC1 67262785 MZFIZPSTCYIDBG-UHFFFAOYSA-N 474.477 1.945 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(N2CCCS2(=O)=O)cc1 105291805 HWASVDOXGGQFIQ-UHFFFAOYSA-N 465.553 1.969 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222413940 MWUISCHZYIHZAG-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(F)c4)C3)C2=O)cc1 225395876 YUABQUINWQDNNF-RTWAWAEBSA-N 467.497 1.171 0 40 JDAB biogenic,in-vitro COCCCNC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225561368 RJSGOPOOBLJZND-UHFFFAOYSA-N 461.540 1.726 0 40 JDAB COc1ccc([C@@H](CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)NS(C)(=O)=O)cc1 225953961 AMUKURUIMYESGB-LJQANCHMSA-N 469.585 1.873 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)CC2)C[C@@H]1NS(C)(=O)=O 257332390 XXCXIBQGUPKHSQ-GMAHTHKFSA-N 495.642 1.225 0 40 JDAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409164372 HPSCDLDROPRFEQ-REZTVBANSA-N 455.448 1.954 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4c(C)nn(C)c4C)[C@H]3SC2)s1 2782827 JCJSGYYIOAZHCK-BLLLJJGKSA-N 480.597 1.341 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 3215940 ZOEWYPFQVLVATC-UHFFFAOYSA-N 453.542 1.830 0 40 JDAB COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1 6973599 OTTZYHDLAHCLEH-UHFFFAOYSA-N 457.487 1.935 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3cc(Cl)cnc3[nH]2)c(=O)[nH]c1=O 8825882 TZMTWRNPWJUYBN-UHFFFAOYSA-N 481.966 1.615 0 40 JDAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1 9517940 HJACPPNAGWBJKH-ZDUSSCGKSA-N 477.568 1.489 0 40 JDAB CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1 9540174 UEONTCIOOSWJHV-UHFFFAOYSA-N 499.998 1.849 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9577897 TVFXQBFMCNVBET-NRFANRHFSA-N 493.557 1.355 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nnc(-c3ccccc3)n2)c(=O)[nH]c1=O 9865957 OBNLCPREYJHDOU-UHFFFAOYSA-N 474.525 1.806 0 40 JDAB CCCCN(C(=O)CSc1nc2ncccn2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9884867 ZLGFASRRQUWNQF-UHFFFAOYSA-N 480.554 1.530 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)ccc1Cl 12311865 PIFHOOKAYBAVJX-UHFFFAOYSA-N 478.914 1.633 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCOCC3)CC2)cc1C(N)=O 12563259 XQENUWXZHFXXCP-UHFFFAOYSA-N 475.571 1.000 0 40 JDAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(CC(=O)N5CCCC5)CC4)c(=O)c3s2)cc1 12786357 MCCCHZNDHPSILL-UHFFFAOYSA-N 495.605 1.900 0 40 JDAB Cc1c(CC(=O)N2CCC(C(=O)NCCC(=O)O)CC2)c(=O)oc2cc(O)c(Cl)cc12 12885861 IONXIXRVJSSVCH-UHFFFAOYSA-N 450.875 1.832 0 40 JDAB biogenic O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCC1 13503093 HITDKKWWRLUYJI-UHFFFAOYSA-N 491.541 1.920 0 40 JDAB O=C([C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCOCC1 14022843 NHFOMNQNVCZGPT-HSZRJFAPSA-N 487.578 1.364 0 40 JDAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1 19961045 YXOFRVNXQZEBEW-MRXNPFEDSA-N 469.498 1.628 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)C1 20037528 RXRFQHNRPVAGNC-INIZCTEOSA-N 466.585 1.944 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1 22535021 BSBPYBATNLZQJV-UHFFFAOYSA-N 461.525 1.682 0 40 JDAB CN1CCN(CCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1 22829592 JWGLLKTVPDQRFJ-UHFFFAOYSA-N 470.945 1.879 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2CC(=O)NC[C@H]2CCCO2)CSC3)cc1 23139139 ZGTPTBQBDVGPRQ-OAHLLOKOSA-N 493.611 1.428 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)cc1OC 28556195 MGRRBGZAATZSDP-UHFFFAOYSA-N 472.523 1.929 0 40 JDAB O=C(CSc1nnnn1-c1cccc(F)c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 29990457 XVHYWSYCEIBYEZ-LJQANCHMSA-N 484.513 1.404 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1 32882393 NSXLKYRGLRHEIP-UHFFFAOYSA-N 451.593 1.661 0 40 JDAB COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C 32926246 MQBQKHOFPLMUKN-INIZCTEOSA-N 496.563 1.728 0 40 JDAB COc1cc(C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC 35334667 ZUNLNJJKCBKLLL-UHFFFAOYSA-N 463.556 1.449 0 40 JDAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)NC(C)(C)C 36576157 AGGQQJJLYBBDQQ-CHWSQXEVSA-N 453.590 1.511 0 40 JDAB Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)s2)no1 70634921 SDCJTZJAEOQCDR-UHFFFAOYSA-N 460.563 1.175 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1 223296268 JWGBXQQBMQAWRK-UHFFFAOYSA-N 451.570 1.871 0 40 JDAB C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 224291198 JNBZUVYUIUHOID-GOSISDBHSA-N 495.623 1.821 0 40 JDAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224614826 WGOAECCGJHRSGF-IBGZPJMESA-N 457.552 1.817 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1 225813305 FOTBPHSFWIUUTJ-UHFFFAOYSA-N 450.469 1.673 0 40 JDAB CCOC(=O)CNC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5 253504010 BZFQPXQZBYDBBG-UFMDDPDCSA-N 468.550 1.595 0 40 JDAB biogenic,in-vitro COC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 408643626 AZQSWXJYFITBLY-UHFFFAOYSA-N 462.480 1.777 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@@H](C)SCC(=O)Nc2ccc(F)cc2)c(=O)[nH]c1=O 8724327 SQJNILLMTCGTRA-LLVKDONJSA-N 466.491 1.154 0 40 JDAB C[C@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 8966245 CVXHRYIMIHGEGQ-SFHVURJKSA-N 450.605 1.978 0 40 JDAB O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 9332786 OSDRGYHAAJZKRC-AEFFLSMTSA-N 450.838 1.413 0 40 JDAB C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9612869 SPNICQMLNQWDJZ-ZHHULCEESA-N 463.556 1.537 0 40 JDAB Cc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C 9633504 LGKYEYXSLSCHOE-BEFAXECRSA-N 461.540 1.967 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CCCC1 9739124 ZGZKLSSISWMRLT-UHFFFAOYSA-N 466.589 1.848 0 40 JDAB COc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)N4CCOCC4)cc3C[C@H]2C)cc1 10119348 AHUNMMXIOMKPGM-OAHLLOKOSA-N 452.554 1.856 0 40 JDAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NOCc1ccccc1 12982187 MVDUDGKNYRTXPI-OAQYLSRUSA-N 475.567 1.710 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C1=O)CC2 13128165 OMTSRQUZWHUOHY-DEOSSOPVSA-N 491.508 1.031 0 40 JDAB COc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1S(=O)(=O)N1CCOCC1 13149871 VUIDJXBRJDSNOB-UHFFFAOYSA-N 479.580 1.546 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1=O 14241510 RTZGWRGDXAASJB-WNSKOXEYSA-N 481.534 1.346 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1OC 19819819 PCBUIYXOOMUYRI-KRWDZBQOSA-N 450.513 1.784 0 40 JDAB O=C(CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1)NC[C@H]1CCCO1 20720691 ZGEKNHFCSAVDLX-FOIQADDNSA-N 479.375 1.969 0 40 JDAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21 22610526 VUJGAEQKKYZAIR-GFCCVEGCSA-N 458.906 1.498 0 40 JDAB COc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 22933800 XEVMOMWNOKTQJF-UHFFFAOYSA-N 474.627 1.953 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)C(=O)N2CCN(C)CC2)cc1 22996637 UGFPPURTDROVID-UHFFFAOYSA-N 456.568 1.942 0 40 JDAB CSc1nc2nc(C)c(CC(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c(C)n2n1 23865931 KTPKJFXORDIZPE-UHFFFAOYSA-N 484.611 1.419 0 40 JDAB CC[C@H](C)N(C(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 24820963 XIKYRBPULOBSIG-FUHWJXTLSA-N 467.588 1.532 0 40 JDAB Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)n1 25014859 ZWVAVPBZZJBROX-UHFFFAOYSA-N 453.524 1.862 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c1 32927665 OYOWZATYYONTKF-KRWDZBQOSA-N 473.569 1.770 0 40 JDAB Cn1c(=O)c(C(=O)CN2CCN(c3ccc(F)cc3)CC2)c(N)n(Cc2ccccc2)c1=O 36379494 GIJQKDLPUVKRNH-UHFFFAOYSA-N 451.502 1.322 0 40 JDAB CC1=NN(CCN2CCN(c3ccc(F)cc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 56979798 QDBAJWSIYYDIFA-INIZCTEOSA-N 468.537 1.152 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689589 WMOCMOQBNALHMQ-QFIPXVFZSA-N 498.536 1.926 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31 100922303 NZXXEJJDQVYQIM-MSXXSLDFSA-N 458.517 1.700 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@H]1CCCO1 101467965 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O=C(O)CNC(=O)CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 5028462 CGRYFDUUNKPVDL-IBGZPJMESA-N 485.493 1.122 0 40 JDAB COC(=O)c1sc2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)[nH]c(=O)c2c1C 8896875 NNQASZTXKDIBTA-UHFFFAOYSA-N 468.582 1.648 0 40 JDAB COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)cc1 8908183 AHWACOCCGUWVDM-CJNGLKHVSA-N 491.595 1.926 0 40 JDAB COc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)C(C)C)cc1 8918519 BJDRRNWYCYYLQV-LEWJYISDSA-N 478.659 1.771 0 40 JDAB biogenic COCCNC(=O)NC(=O)COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(C)(C)C)cc1 9129390 NXYYFBJIEJPOGQ-KRWDZBQOSA-N 467.588 1.851 0 40 JDAB CCNC(=O)NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9545947 ZNPZJKCMKXEXGQ-LBPRGKRZSA-N 479.477 1.884 0 40 JDAB O=C(NCc1ccccc1F)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577378 PEWHOVSKAYNTLG-SFHVURJKSA-N 471.457 1.274 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c(C)c1 9583972 KBNOZWBSGRTWOV-JTSKRJEESA-N 495.623 1.134 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 10386650 YGTUWJCLVGOJSU-UHFFFAOYSA-N 454.526 1.372 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11859890 SQBVBQXRQDPFLU-QSUVIHHLSA-N 478.454 1.171 0 40 JDAB Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12977189 IWIVLGGHRVEHBC-UHFFFAOYSA-N 489.959 1.074 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCN(c2ccccn2)CC1 13038348 SYEYUVCZUPDHJJ-UHFFFAOYSA-N 486.594 1.992 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 13108120 KHKWJTOBDCTMDW-FQEVSTJZSA-N 459.568 1.991 0 40 JDAB Cc1c(NC(=S)NNC2=c3cc(Br)ccc3=NC2=O)c(=O)n(-c2ccccc2)n1C 13125604 QUKNAXSNBAXBAR-UHFFFAOYSA-N 485.367 1.006 0 40 JDAB COc1ccc(C(=O)NC[C@H](c2cccs2)N(C)C)cc1S(=O)(=O)N1CCOCC1 14248029 CFEXQIAPIZXURE-MRXNPFEDSA-N 453.586 1.810 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccco1 15409705 ICMKNIYTGVYSRL-OAQYLSRUSA-N 488.566 1.766 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959758 MIOWLQZLZJKGOI-JKVZGMGYSA-N 463.490 1.334 0 40 JDAB CC[C@H](C)N(C(=O)COC(=O)Cc1c(C)nc2nc(SC)nn2c1C)[C@H]1CCS(=O)(=O)C1 19614977 XRLPWKJGISLLMH-WFASDCNBSA-N 483.616 1.363 0 40 JDAB O=C(NCC(=O)N1CCC(C(=O)N2CCN(CCc3ccccn3)CC2)CC1)c1ccccc1 20622495 HYZUCIFLPLCNTG-UHFFFAOYSA-N 463.582 1.437 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1S(=O)(=O)N1CCOCC1 35379952 ORNMCKXOSXXAJJ-UHFFFAOYSA-N 492.623 1.474 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1 101312755 NWLUWKXAUIBISN-UGKGYDQZSA-N 493.516 1.479 0 40 JDAB Cc1ccccc1Cn1ccc(NC(=O)[C@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)n1 208532538 MVVDQEBPAONHAU-RTBURBONSA-N 457.560 1.500 0 40 JDAB Cc1ccc(Cl)c(OCC(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)c1 257271529 MYRAUTPAUPNAFU-HKUYNNGSSA-N 460.980 1.478 0 40 JDAB CC(=O)NCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257307797 TUEBZWWMKKMBOO-QFIPXVFZSA-N 451.951 1.713 0 40 JDAB Cc1ccc(=O)n(CC(=O)N2CCC[C@@H]3[C@H]2C/C=C/Cc2ccccc2OCC(=O)N3C)n1 257319476 VSSSQOWHESVANQ-FEVQIYFRSA-N 450.539 1.951 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408607074 PXWSQJCFJIVYSH-UHFFFAOYSA-N 491.566 1.063 0 40 JDAB CNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCCN(C)C)c(OC)c3)C2)ncn1 585272480 LSWDDVKMFYGHKL-XMMPIXPASA-N 458.607 1.979 0 40 JDAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2cncnc2)CCO1)N1CCOCC1 585285484 KUDYDBBDZHENKH-JOCHJYFZSA-N 460.918 1.669 0 40 JDAB CC[C@H](C)[C@H](NC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)nc2ccccn2c1=O)C(N)=O 2049252016 CVGFFHIUTRZWLW-LFRPXUGBSA-N 452.511 1.947 0 40 JDAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1 6073908 KBVJXIUSKWAASH-AQNXPRMDSA-N 452.460 1.049 0 40 JDAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O 9113797 CWZHFTJLTDRRTO-OZOJFGJPSA-N 472.523 1.192 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)[nH]c1=O 9593950 HTDYCXLKIQLKRO-UHFFFAOYSA-N 488.570 1.664 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(C(F)(F)F)n2N)cc1 9691826 KCQSFZZCDPXSDL-SECBINFHSA-N 452.484 1.817 0 40 JDAB CN(C)CCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747471 ZQFVRKMAPVIOCR-KRWDZBQOSA-N 459.012 1.457 0 40 JDAB CN(CC(=O)Nc1ccc(NS(C)(=O)=O)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 11144714 QWISLUAPMKELSX-UHFFFAOYSA-N 455.514 1.089 0 40 JDAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(N4CCCS4(=O)=O)c3)cc2)C1=O 11904031 XOFVBFBGAOPWRZ-AWEZNQCLSA-N 499.592 1.340 0 40 JDAB CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)cc1 12031421 FGDMCMKWWUTNKI-MRXNPFEDSA-N 454.501 1.997 0 40 JDAB CCCn1c(CCC(=O)N2CCC[C@@H](C(N)=O)C2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12520055 ITXZHPRKKQRYEX-QGZVFWFLSA-N 475.615 1.887 0 40 JDAB Nc1c(N(CCO)Cc2nc3ccc(Cl)cc3n2CCO)c(=O)[nH]c(=O)n1Cc1ccccc1 12548243 DGSBXWJELOHVBE-UHFFFAOYSA-N 484.944 1.161 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 12681097 YYTHXWAKJUZVPU-IBGZPJMESA-N 463.556 1.876 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CSc3nnc(NC4CC4)s3)CC2)c1 12755152 AOSLSEYZBHEGSK-UHFFFAOYSA-N 499.640 1.755 0 40 JDAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2cc(C)ccc2C)CC1 12771009 OALLGVVJTOVNLP-GOSISDBHSA-N 491.701 1.634 0 40 JDAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12938402 WCWOVMJBCIJTHL-AWEZNQCLSA-N 450.536 1.883 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1 13129557 PXDQCRVBJZRBDM-UHFFFAOYSA-N 494.522 1.529 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2)C[C@H](C)O1 14245414 CTHPCWURYWZPCJ-GJZGRUSLSA-N 464.544 1.384 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c1 15436522 HFQJDQHWBLJWBK-UHFFFAOYSA-N 464.569 1.784 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 15958588 WRKDYLMLFCNVHJ-VGHKVXAASA-N 468.897 1.145 0 40 JDAB biogenic COc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22227937 WXQCSHICVOVHFW-UHFFFAOYSA-N 474.988 1.891 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(N)=O)CC1 22246864 HEACPHJQNLJHPB-IBGZPJMESA-N 459.568 1.617 0 40 JDAB C[C@@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 32753319 IXVCXQJDXVWYDR-NSHDSACASA-N 468.885 1.605 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 33624129 DSHJWHAVPUFTAP-PYNJKCCGSA-N 462.593 1.099 0 40 JDAB O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCC1(N2CCOCC2)CCCCC1 84405652 FJMZBHOXPIJILL-UHFFFAOYSA-N 475.609 1.533 0 40 JDAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2OC)CC1 96305318 ICMANLUIMDUMFT-OAQYLSRUSA-N 495.580 1.182 0 40 JDAB COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(CCc4ccc(OC)cc4)CC3)C2=O)cc1 100211136 NWGPDALHWGJNRU-JOCHJYFZSA-N 451.523 1.974 0 40 JDAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(CCCc2nc(Cc3ccccc3)no2)CC1 103072988 FWJRJGDWOFMBIS-NHCUHLMSSA-N 477.565 1.688 0 40 JDAB C[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223854909 IVFWANJQTAKBKL-LSDHHAIUSA-N 482.580 1.893 0 40 JDAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)C(=O)N1CCOCC1 408611992 XRUNLTNYIYCUCC-HXUWFJFHSA-N 473.595 1.819 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCOC)c1ccc2c(c1)OCCO2 408702990 LSFDXGLUICYRNY-UHFFFAOYSA-N 477.539 1.629 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(CO)o1)C2 1549168666 XOMGUXUPIVFJIW-JOCHJYFZSA-N 453.539 1.833 0 40 JDAB CCc1ccccc1O[C@@H](C)C(=O)N1CCN(C(=O)c2cnc3nc(O)nc(O)c3c2)CC1 1627855311 YHKQPDYVUNDMRD-AWEZNQCLSA-N 451.483 1.750 0 40 JDAB CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C 922308 HLEYIVCPRDDNPT-UHFFFAOYSA-N 453.590 1.464 0 40 JDAB C/C=C/c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1 8818492 ITTIPPGAZMQUQE-QAHGIBSJSA-N 493.509 1.763 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 8861044 HGQCJLYKJKDBTO-XXBNENTESA-N 455.536 1.982 0 40 JDAB CCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(S(N)(=O)=O)c3)c(=O)c2c1C 9630709 LPVSWGXYDJCHIL-UHFFFAOYSA-N 450.498 1.229 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccccc1OC 10157516 HSDOEYWFFOZTEN-RBUKOAKNSA-N 454.483 1.452 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1 11904105 YGZXDVHIRWIYHM-UHFFFAOYSA-N 485.565 1.094 0 40 JDAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)c1 12031434 NKVOXJIOXQPCAP-OAHLLOKOSA-N 455.485 1.825 0 40 JDAB CN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12903971 MOWYYQMPRBHRAM-UHFFFAOYSA-N 478.505 1.241 0 40 JDAB CCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)Nc2cccc(N3CCCC3=O)c2)c1=O 13009716 XLHCARYEJKKGCK-UHFFFAOYSA-N 468.539 1.810 0 40 JDAB CN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13117342 KMDINHWPVVPSMU-AUSIDOKSSA-N 455.536 1.322 0 40 JDAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)cc(OC)c1 13565698 XLOGFWUVBKKWIE-QFIPXVFZSA-N 455.559 1.943 0 40 JDAB CCOC(=O)c1ccc(NC(=O)C[C@H]2N=C(N3CCN(c4ccccn4)CC3)NC2=O)cc1 13727924 HHLLJJLXROUNEY-GOSISDBHSA-N 450.499 1.264 0 40 JDAB CSc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2=O)c1 14242856 ICFKINCHUDPHPH-KGLIPLIRSA-N 477.564 1.979 0 40 JDAB CCOC(=O)N1CCN(C(=O)NCCCCCCNC(=O)N2CCN(C(=O)OCC)CC2)CC1 19015569 TYZUHEWEBUXYKT-UHFFFAOYSA-N 484.598 1.514 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)c1 19821024 IXATTZKLLCVKSR-OAQYLSRUSA-N 464.570 1.176 0 40 JDAB COc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 21817332 HILXRRMXESEBBW-OAQYLSRUSA-N 457.552 1.372 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 22537755 FWUOLVFEEXIWFJ-XLIONFOSSA-N 455.898 1.956 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@H](Cc1ccccc1)c1ccccc1 23248558 GMQMAFWKSPMHFY-XMMPIXPASA-N 450.583 1.563 0 40 JDAB O=C(OCC(=O)N1CCNC1=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 24964124 SWRPFMHRFOMCCX-UHFFFAOYSA-N 464.544 1.170 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(CC(=O)c3ccc(F)cc3)CC1)C2=O 32809748 HPQPDSPVWADGQM-UHFFFAOYSA-N 459.522 1.158 0 40 JDAB COc1ccc([C@H]2CC(=O)c3cnc4nc(NCCN5CCOCC5)[nH]c(=O)c4c3C2)c(OC)c1 38829516 ALSWLNYWIJCTNK-OAHLLOKOSA-N 479.537 1.992 0 40 JDAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)C4CCOCC4)CC3)O2)c1 96036678 XPNFHVTYZUFYGW-NRFANRHFSA-N 468.554 1.851 0 40 JDAB O=S(=O)(N[C@@H]1CN(Cc2ccccc2)C[C@H]1NS(=O)(=O)C(F)(F)F)C(F)(F)F 97758872 GUZGKWARJHCAQB-GHMZBOCLSA-N 455.402 1.118 0 40 JDAB CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1 101169393 KBVJXIUSKWAASH-SLFFLAALSA-N 452.460 1.049 0 40 JDAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)n1 140125220 RIQZJTMVLWRCDP-HDICACEKSA-N 469.523 1.866 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 224462271 PSNIAESYHMFNLA-QGZVFWFLSA-N 475.567 1.923 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225680077 RMJWJXWRDUWQRR-UHFFFAOYSA-N 499.592 1.430 0 40 JDAB Cc1cc(C)c2[nH]c(CCC(=O)N3CCC[C@]4(CC3)Cc3c(n(C)c(=O)n(C)c3=O)O4)nc2c1 257253585 JZMBTEQSAHYBTF-VWLOTQADSA-N 465.554 1.896 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 408702016 JLMARUSFIIENFI-UHFFFAOYSA-N 467.569 1.664 0 40 JDAB COc1ccc(NC(SCC(=O)NC[C@H]2CCCO2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377469 ILTKNELNBREJHK-OAHLLOKOSA-N 462.528 1.398 0 40 JDAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H](CO)c3ccccc3)C2=O)cc1OC 504566986 QFNSRFPXSTUJCU-OALUTQOASA-N 455.511 1.797 0 40 JDAB biogenic COC(=O)C[C@H](c1oc(CN2CCN(C=O)CC2)cc(=O)c1O)c1coc2ccccc2c1=O 524730397 HZMRESKWHVNSKK-KRWDZBQOSA-N 468.462 1.421 0 40 JDAB biogenic CN1CCN(CC(=O)NC2CCOCC2)CCOc2ccccc2Oc2ncccc2C1=O 643575566 LAUBWVGWLILALH-UHFFFAOYSA-N 454.527 1.936 0 40 JDAB CC[C@@H](Cn1c(COc2ccccc2OC)nnc1N1CCN(c2cnn(C)c2)C(=O)C1)OC 1546015236 WRXQPWLZTIGLSF-SFHVURJKSA-N 469.546 1.877 0 40 JDAB Cc1cc(F)cc2c1S(=O)(=O)N(CC(=O)NCC(=O)N[C@@H](C)c1ccc(F)cc1)C2=O 1613767350 XILRRKMLBIJGTP-LBPRGKRZSA-N 451.451 1.411 0 40 JDAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 3422985 JHRPFTLDIHHEGU-MRXNPFEDSA-N 489.525 1.483 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 9134485 XGDVNKNAUFTFAA-PKOBYXMFSA-N 489.594 1.926 0 40 JDAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)NC[C@H]3CCCO3)CC2)cc1 9420337 RCFLQXKVMGVMHX-CTWPCTMYSA-N 451.589 1.491 0 40 JDAB CC[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C 9431624 ZHQZTOVPVWKESO-UVBSCNOISA-N 470.935 1.406 0 40 JDAB C[C@]1(NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CCS(=O)(=O)C1 9500527 DMWHPCHQEUKEEO-XZOQPEGZSA-N 455.536 1.370 0 40 JDAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9514041 KNAJXJXBYFCPAQ-QKAYDNCFSA-N 478.600 1.089 0 40 JDAB C[C@@H]1CN(C(=O)Cn2cnc3c(nnn3-c3ccc(OC(F)(F)F)cc3)c2=O)C[C@@H](C)O1 9517800 NBUDBIZIYLPOBT-VXGBXAGGSA-N 452.393 1.512 0 40 JDAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1cccs1 9591366 CGKLEBUCDAHTRK-UHFFFAOYSA-N 459.571 1.028 0 40 JDAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2C1=O 9960508 YLKQABFVLXZTGW-OAHLLOKOSA-N 450.513 1.131 0 40 JDAB COC(=O)c1sc(NC(=O)CCN2CCN(C(=O)c3ccccn3)CC2)c(C(=O)OC)c1C 12947818 KGOUFFDGUKRQHQ-UHFFFAOYSA-N 474.539 1.811 0 40 JDAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)cc(OC)c1 13565694 SVFVDGDKVDAWPI-NRFANRHFSA-N 481.557 1.282 0 40 JDAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 13636445 SIJUSESDKZWDED-QFIPXVFZSA-N 499.999 1.826 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)cc1 14161713 XRXKYLALTBQZCW-HXOBKFHXSA-N 492.598 1.419 0 40 JDAB Cc1nc2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 15136091 FGBWHEHGWZBSOI-UHFFFAOYSA-N 471.583 1.862 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2)C[C@H](C)O1 15182597 PBLICBPHKGCVAP-HOTGVXAUSA-N 472.519 1.938 0 40 JDAB COCCN(C(=O)COC(=O)Cc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21945072 SWPGOMUONSIAMZ-UHFFFAOYSA-N 484.484 1.072 0 40 JDAB Cc1ccc(Cn2c(=O)c3c(nc4n(CCCN5CCOCC5)c(C)cn34)n(C)c2=O)cc1 22406116 JALPQLMNADQXND-UHFFFAOYSA-N 450.543 1.537 0 40 JDAB Cc1c(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(=O)n(-c2ccccc2)n1C 22799581 UNBVDBPFFNMHKA-UHFFFAOYSA-N 480.544 1.818 0 40 JDAB COC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1 22908865 QGQOWTIRHTWSCF-UHFFFAOYSA-N 472.567 1.582 0 40 JDAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2nc(N)nc(N(C)C)n2)c1 23076149 BNQCKSIWVMASAC-UHFFFAOYSA-N 458.500 1.686 0 40 JDAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1 23141870 JLCGDZPFEKTREW-UHFFFAOYSA-N 457.528 1.633 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1 23865223 MHJYLIQBRMQWST-RIYZIHGNSA-N 474.564 1.615 0 40 JDAB CCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Oc2ccccc21 26112613 AFNPOOUNEIHTAP-QFIPXVFZSA-N 473.551 1.677 0 40 JDAB COC(=O)c1occc1CN1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 32894929 ZXVQGAZTJPSSJR-UHFFFAOYSA-N 469.903 1.557 0 40 JDAB O=C(O)CCn1cc([C@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21 36365455 CGIDWRLEKBXLTF-FOIQADDNSA-N 467.519 1.186 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@@H]1C[C@@H]1c1ccco1 69972939 HHDVTOJHEDGAOF-ZWKOTPCHSA-N 461.540 1.879 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 71892552 PHNHLYUFANMYHZ-RTWAWAEBSA-N 483.656 1.171 0 40 JDAB O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 96221558 YPEAPJYRZDIADT-HFTRVMKXSA-N 454.914 1.958 0 40 JDAB biogenic O=C(COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 101753086 DJYRJWOQLSIBBS-IYBDPMFKSA-N 495.454 1.975 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1N1C(=O)CCC1=O 223919699 OLALYEYTJRNRES-UHFFFAOYSA-N 473.507 1.622 0 40 JDAB O=C(COc1cccc(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224491342 LFDQKGZPQVOWNX-UHFFFAOYSA-N 454.932 1.935 0 40 JDAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OCc1cccc(Br)c1 239274989 BAWKASVQYQUJCP-NXNFSMPISA-N 516.341 1.622 0 40 JDAB biogenic Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 408616414 YWISCTHGDLQLEW-HXUWFJFHSA-N 451.523 1.902 0 40 JDAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)no1 408672692 ZLGHDQJAEPQNAO-MXXWWZHRSA-N 471.469 2.357 0 40 JDAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1 575424267 ULYPYRSJVLVNMS-IBGZPJMESA-N 459.634 1.232 0 40 JDAB CC(C)c1cc(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)n[nH]1 643566121 PJAZEPMMYLEUTI-LEWJYISDSA-N 470.570 1.619 0 40 JDAB Cc1cn([C@@H]2CO[C@H](CNC(=O)CCc3cc(Cl)no3)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O 1615118353 BPJVQTWSWILDJT-UTJXIGIESA-N 468.894 1.108 0 40 JDAB CCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O 828014 ISXQBDYEQMFBMP-UHFFFAOYSA-N 455.696 1.924 0 40 JDAB COc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1 4035343 MREXBEJASNJGDI-UHFFFAOYSA-N 464.507 1.974 0 40 JDAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3ccccc32)c1 8593614 PPYBRQKRYYHPHN-UHFFFAOYSA-N 451.439 1.559 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 8772917 MEIZBYZWSXGEBB-MRXNPFEDSA-N 461.500 1.465 0 40 JDAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8880214 KTMCNNPHLKPMRD-FQEVSTJZSA-N 493.538 1.237 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 9223543 WWCQNHMREUKNMJ-JOCHJYFZSA-N 494.570 1.154 0 40 JDAB CCn1cc(C(=O)NCC(=O)Nc2ccc(Cn3cncn3)cc2)c(=O)c2cc3c(cc21)OCO3 9304270 GEWWJRXORRBOAR-UHFFFAOYSA-N 474.477 1.758 0 40 JDAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)/C=C/c2ccccc2)cc1 9316002 JJNHUYZKMDOMEI-XTZCOPOCSA-N 451.526 1.429 0 40 JDAB COc1cccc2c1Oc1[nH]c(=O)n(C(C)C)c(=O)c1[C@H]2c1c(O)n(C(C)C)c(=O)[nH]c1=O 9319302 RUNKJYRHMGQNLC-CYBMUJFWSA-N 456.455 1.549 0 40 JDAB CC(=O)Nc1nc(SCC(=O)NC[C@H]2CCCO2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518268 HVALWLGNEKOVBZ-CQSZACIVSA-N 463.491 1.507 0 40 JDAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 12601362 NNEAUYQMXXCLJK-QFIPXVFZSA-N 491.585 1.958 0 40 JDAB NC(=O)c1nn(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)c2ccccc12 12686478 ZXDAHJWCEQPWSQ-UHFFFAOYSA-N 483.550 1.699 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(C(N)=O)cc1 12985800 BCLOPLTYZZPXOM-UKRRQHHQSA-N 453.451 1.480 0 40 JDAB C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 14200789 RYDZKAZFJVDANY-MNOVXSKESA-N 483.641 1.561 0 40 JDAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 14307413 AMFWCKWBHNJDFR-LJQANCHMSA-N 457.552 1.915 0 40 JDAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccco2)cc1 17315159 SOTBCJHHLPOVDZ-UHFFFAOYSA-N 482.522 1.635 0 40 JDAB CN1CCN(C(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 19841067 JTENCZZKQDUTNJ-UHFFFAOYSA-N 450.583 1.711 0 40 JDAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(OC)c3)c2N)c1 20575017 ZOOBBMFZRPYZRE-UHFFFAOYSA-N 456.459 1.786 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2nn(C)cc21 21713958 GRHOHWGGYFKVRW-UHFFFAOYSA-N 461.478 1.760 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)C1 22790094 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CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)cc1 257254171 KCAKFTSRQQUREC-PSBWJHGTSA-N 497.556 1.289 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(S(=O)(=O)c1cn(C)cn1)C2 1549167553 PXTRWHMEUKLJTR-FQEVSTJZSA-N 471.583 1.434 0 40 JDAB CC[C@H](C)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)[C@@H](C)O)[C@H](C)CC 2356096491 LGIMTMVYELFFPP-CPCBPHCTSA-N 470.655 1.486 0 40 JDAB Cn1ccc(-c2nnc(S[C@@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)n2C[C@H]2CCCO2)n1 2781914 KVBFLEASTBHZIS-NVXWUHKLSA-N 482.522 1.980 0 40 JDAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)N3CCOCC3)nc1[C@H]2CC(=O)O 4222289 DQRCYOUBMHEORG-ZPYSQEIBSA-N 453.561 1.897 0 40 JDAB biogenic,in-vitro COc1ccc(NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 9442520 BJIQOUBCZBXWLX-HNNXBMFYSA-N 455.920 1.908 0 40 JDAB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9539571 GGKKBFUFDAXMQC-UHFFFAOYSA-N 462.480 1.274 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600446 LXQPFMSRGRGXKR-FQEVSTJZSA-N 492.504 1.268 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9690103 BUYAIKIKSHYYAW-UHFFFAOYSA-N 484.962 1.554 0 40 JDAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)s1 9812943 LHBGJGHUIWYGEX-UHFFFAOYSA-N 484.534 1.645 0 40 JDAB CNC(=O)NC(=O)[C@H](OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 9884340 UVDSMHOEKVVIRQ-LJQANCHMSA-N 475.523 1.833 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9950870 RHZRJTPTAFVPQD-UHFFFAOYSA-N 456.546 1.335 0 40 JDAB CCc1cccc(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10385077 OZSHKHICRVVMKE-SFHVURJKSA-N 455.559 1.816 0 40 JDAB COc1ccc(-n2nnnc2C2(N3C[C@]45C=C[C@H](O4)[C@H](C(=O)O)[C@@H]5C3=O)CCCCC2)cc1 12371054 DJVBNMPYSWDCFZ-OVCNXMPXSA-N 451.483 1.697 0 40 JDAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc(OC)c1OC 12409438 GNWDERHTDPKJPR-UHFFFAOYSA-N 478.552 1.864 0 40 JDAB CCCC1(CCC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 13041756 MZQUXZCLQOJYNT-UHFFFAOYSA-N 450.561 1.410 0 40 JDAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc3C2=O)c1 13129765 ANHUXDDMXVCHLN-MRXNPFEDSA-N 470.503 1.564 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COCc3ccc(OC)cc3)CC2)cc1 14247109 ZTALUDULTLSPPG-HXUWFJFHSA-N 464.584 1.978 0 40 JDAB COC(=O)[C@H]1[C@]2(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n3[C@@H]3c4ccccc4O[C@]132 15931335 XUTCDQQYZSBUMS-YCAZNKEBSA-N 464.499 1.368 0 40 JDAB CCOc1ccc(CCNC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1OCC 16645420 GQYGYRVKKAIWCA-UHFFFAOYSA-N 477.583 1.941 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nnc(COc2ccc(OC)cc2)n1C)[C@H]1CCS(=O)(=O)C1 16797727 VUYOCZXWMGCNCS-GJZGRUSLSA-N 468.601 1.919 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2Cl)CC1 19820915 DNBGDWUNZLKFBP-OAQYLSRUSA-N 499.999 1.826 0 40 JDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 19862926 VXYUJQABEFUDES-MTRWAHQCSA-N 465.575 1.953 0 40 JDAB CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 20465462 KJXWJIWPKOHOFJ-YDZRNGNQSA-N 460.497 1.024 0 40 JDAB biogenic,in-vitro C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 22796842 QCMRAQHXSSHOKI-VWLOTQADSA-N 485.585 1.203 0 40 JDAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 23102498 ZHWNOOYQARIHIC-SFHVURJKSA-N 454.618 1.023 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCCC4)C3=O)CC2)cc1 23718734 HZBWXRFTSAGNAK-UHFFFAOYSA-N 462.572 1.798 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O[C@H](C)C(=O)O)C2=O)o1 34718785 SVWSGPQNSNQBPD-DOQDJBIESA-N 459.367 1.919 0 40 JDAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ncccn4)CC3)nnc12 35528765 FRUODBNTKUTXSC-UHFFFAOYSA-N 466.571 1.977 0 40 JDAB CC(C)CN(C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)[C@H]1CCS(=O)(=O)C1 40159619 ZJDKADGFXBPUFZ-AWEZNQCLSA-N 457.599 1.583 0 40 JDAB COc1ccc(C(=O)NC[C@@]2(N(C)C)CCC[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 58201575 XXUWSYJGGKMUNQ-VGOFRKELSA-N 453.605 1.956 0 40 JDAB CCN1C(=O)[C@@H]2[C@@H](c3cccs3)N3[C@H]4C(=O)N(CC)C(=O)[C@@H]4[C@H](c4cccs4)N3[C@@H]2C1=O 100772098 SVAQKVSUTSVFQJ-BLONOQDTSA-N 470.576 1.885 0 40 JDAB COc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1N1CCOCC1 257201891 AJNNFJBISQUJHT-UHFFFAOYSA-N 454.526 1.054 0 40 JDAB C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C[C@H]1n1cnc2c(N)ncnc21 257296918 RFAASHACQZPABL-GZNWPSJOSA-N 490.446 1.503 0 40 JDAB COC(=O)[C@@H](Oc1ccc2c(=O)c(-c3ccc(OCC(=O)OCC(=O)O)cc3)coc2c1)C(=O)O 263583630 ONJSGDMOZABUQH-NRFANRHFSA-N 486.385 1.472 0 40 JDAB COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2ccc(OC)cc2OC)C1 1614940548 FXDDNOBGFOWAHR-QHCPKHFHSA-N 457.531 1.540 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5ncnn5C)ccc4OC[C@H]3C2)cc1 1772594626 QXGMZCIWQRJDLG-QGZVFWFLSA-N 498.565 1.197 0 40 JDAB C[C@@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]([C@H](O)C[C@]3(O)[C@H]4C[C@@H](O)[C@@H]5C[C@H](O)CC[C@@]5(C)[C@@H]4C[C@H]13)[C@@]2(C)O 1857789196 IDFMBIWPULRZOJ-AHMFTEEZSA-N 463.659 1.764 0 40 JDAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3232802 WDAWKKDSQVTQSP-UHFFFAOYSA-N 456.318 1.255 0 40 JDAB CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)N1CCCC1 9183787 QSDQALAEPFICRM-HKUYNNGSSA-N 453.630 1.948 0 40 JDAB NS(=O)(=O)c1ccc(CCN2C(=O)N[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 9446622 BHNUOBYWQOSNFN-GOSISDBHSA-N 470.429 1.117 0 40 JDAB CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9467783 HVMLJZTWOXPVDM-UHFFFAOYSA-N 497.577 1.618 0 40 JDAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 9491242 XITNFWVSEANNCE-UHFFFAOYSA-N 489.598 1.283 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)cc1Br 9493502 QPCKAFPODVWZQN-UHFFFAOYSA-N 451.320 1.915 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)NC(C)C 9539708 NXOMJEKEOMJLFZ-AWEZNQCLSA-N 499.533 1.883 0 40 JDAB CCCN(C(=O)CSc1nnc(C2CC2)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 11472445 BGCOCVUQVXBAMJ-UHFFFAOYSA-N 455.544 1.698 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2c1ccc(OC)c2OC 12662599 LGZPVZJBDYTOBN-HKARXFIJSA-N 482.489 1.764 0 40 JDAB biogenic CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2ccccc21 12745984 SMFGRTCGLCBZAQ-UHFFFAOYSA-N 460.531 1.885 0 40 JDAB O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(I)cc1 12776072 BZVVMFLNAQNOOA-UMVBOHGHSA-N 477.324 1.637 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)C1=COCCO1 12998984 PHANCQBMEQFAMD-UHFFFAOYSA-N 452.407 1.475 0 40 JDAB CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1OCC 13914254 GDRNSDMXOVSMLB-IZZDOVSWSA-N 460.224 1.812 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)Cn2cc(Br)ccc2=O)cc1 14137062 KAQQUVUQPVZETR-UHFFFAOYSA-N 456.362 1.958 0 40 JDAB Cc1cc(NC(=O)CN2CCN(C(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)no1 14900096 UTVVLJBOTMWNJF-UHFFFAOYSA-N 480.451 1.382 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 15197373 VZMAWCQBSJMHQT-INIZCTEOSA-N 466.581 1.910 0 40 JDAB Cc1cccc([C@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCOCC2)c1 19819064 YPCOTVAZKCKHDG-NRFANRHFSA-N 457.552 1.865 0 40 JDAB CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)N1CCN(c2ccc(F)cc2)CC1 21713754 REUYZINTNBIBQQ-UHFFFAOYSA-N 490.539 1.916 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 22429592 OYXLGXNUGGKZJA-RUZDIDTESA-N 496.520 1.687 0 40 JDAB CCN1CCN(c2ccc(NC(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)cc2)CC1 22801089 DRIBHUJNWLJEAE-UHFFFAOYSA-N 458.651 1.689 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)[C@H]1COc2ccccc2O1 23845310 GSRCTNIXMFKTJC-OAQYLSRUSA-N 461.540 1.466 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 23875928 CPPMGRSJMOYMBN-KRWDZBQOSA-N 453.495 1.963 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)O2 30939922 IWRWAAYCJFTMGE-HXUWFJFHSA-N 459.524 1.633 0 40 JDAB Cc1ccc(N2C[C@@H](C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)CC2=O)cc1 32706070 GXETYUAGRAYETB-NRFANRHFSA-N 471.579 1.826 0 40 JDAB Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)n2)cc1F 32899556 SDZICDARJMOOKA-UHFFFAOYSA-N 462.507 1.128 0 40 JDAB COCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc2ccccc2c(=O)[nH]1 35414324 FLMPIFIPFAUOSX-UHFFFAOYSA-N 499.593 1.795 0 40 JDAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1 58342347 JGMGDNZLFLHQFC-UHFFFAOYSA-N 469.929 1.198 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)N[C@@H](C)c4ccc(OC)cc4)c(=O)c3s2)CC1 67239624 JVJJFDYPBFBRCP-HNNXBMFYSA-N 456.572 1.881 0 40 JDAB COCCNC(=O)[C@@H](C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 95471297 MFBJVAGGWPATHQ-QQFBHYJXSA-N 459.996 1.692 0 40 JDAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)C1 257237298 HFWVQTWBIQUALT-QHCPKHFHSA-N 456.568 1.932 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)c1 408654580 KJKBTRPLFBRHAR-CQSZACIVSA-N 471.466 1.388 0 40 JDAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)C3[C@@H]4CCCC[C@@H]34)CC2)CN1 643566610 UJMRNYHNTRDCPE-MXEMCNAFSA-N 456.583 1.895 0 40 JDAB Cn1c(C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)cccc1=O 1565555918 JHUADLVFDYSDCU-FNZWTVRRSA-N 472.549 1.668 0 40 JDAB COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1OC 932562 MIEZNECIFUWQDJ-UHFFFAOYSA-N 475.571 1.483 0 40 JDAB CC1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)CC1 1222974 UFTZTIYQWPONBQ-UHFFFAOYSA-N 459.547 1.972 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)COc4ccccc4)[C@@H]3SC2)s1 2808185 IYNQZPTYTYFUPZ-YOEHRIQHSA-N 478.577 1.756 0 40 JDAB NC(=O)c1nsc(C(=O)N(CCCO)[C@H](C(=O)NCc2ccccc2)c2ccncc2)c1N 6446269 VZIOPWIVZIPJAG-SFHVURJKSA-N 468.539 1.102 0 40 JDAB O=C(CSc1nnc(N2CCCC2)n1C[C@H]1CCCO1)N1CCN(c2ccccn2)CC1 8724108 NJJBQGNPBLNGPB-GOSISDBHSA-N 457.604 1.893 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)C1=O 8745069 LXIJOYCISAANCC-VWLOTQADSA-N 485.504 1.557 0 40 JDAB CN(CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Cc1ccccc1N1CCOCC1 8747333 JFDHBAZFRXTODU-UHFFFAOYSA-N 483.588 1.877 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1 9223499 OKQJOLBMXUXSAA-LJQANCHMSA-N 485.610 1.814 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 9425877 NUGCCCLKBVSQEM-NRTGNBEESA-N 497.241 1.557 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 9600270 AZYCIMDPCOYPAT-GOSISDBHSA-N 467.931 1.128 0 40 JDAB COc1ccc(Cn2nnnc2SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1 9605078 OOGRUOFNZOKUKI-OAQYLSRUSA-N 467.511 1.321 0 40 JDAB CCCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21 9613420 CIZXLWCKKTXDJX-ZDUSSCGKSA-N 474.630 1.221 0 40 JDAB Cc1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(=O)n(-c2ccccc2)n1C 9988082 FNPKDHFFHHDPHY-UHFFFAOYSA-N 464.400 1.847 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CC1 11759649 MUVPLOKKSSPPTD-XLIONFOSSA-N 480.583 1.882 0 40 JDAB COCCN(C(=O)COC(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13110267 ORCGFJWVKZKPHU-UHFFFAOYSA-N 458.515 1.270 0 40 JDAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1 14200159 XOTCKPZKKVGENW-LJQANCHMSA-N 470.965 1.280 0 40 JDAB C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C 14245104 RLWPIYAZFZZMRN-BVIKNXMNSA-N 468.572 1.999 0 40 JDAB CN(C)c1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccc(F)cc4)N3C2)cc1 15707666 JEHIZHBTZFFSIT-WWNPGLIZSA-N 481.572 1.659 0 40 JDAB biogenic,in-vitro CCN(C(=O)[C@@H](C)OC(=O)CCNC(=O)CCC(=O)c1cccs1)[C@@H]1CCS(=O)(=O)C1 21732120 STBUPWSVTAKGKW-HUUCEWRRSA-N 472.585 1.185 0 40 JDAB O=C([C@@H]1CSCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCOCC1 25041720 QPZUHMDHJQERIJ-IBGZPJMESA-N 456.568 1.887 0 40 JDAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)C(=O)N(C2CCCCC2)C1=O 27277027 DUIMSUMCFBLYGN-UHFFFAOYSA-N 458.515 1.996 0 40 JDAB CCN(C(=O)CN1CCN(C(=O)c2cccs2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 35361664 SGRIWKZBQAUFSD-UHFFFAOYSA-N 496.593 1.040 0 40 JDAB CCN(CC)C(=S)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 36046633 CAKBNRXDTOJZKI-SFFUCWETSA-N 479.573 1.429 0 40 JDAB Cc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 36386771 DQOGTJGDXQHMOS-UHFFFAOYSA-N 458.005 1.933 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57607739 JOQQOHHXEPYLLN-SFHVURJKSA-N 454.531 1.876 0 40 JDAB CCOc1ccc(-n2ccn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)cc1 67256102 FXPPCPKBGKKPEH-UHFFFAOYSA-N 452.486 1.886 0 40 JDAB COc1ccccc1OCCNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224113292 YJHAWTOAOXCWSM-HNNXBMFYSA-N 450.513 1.816 0 40 JDAB Cc1cc(Nc2cc([C@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)nc(C)n2)[nH]n1 257263513 LQGQWSWYNOPHHJ-KRWDZBQOSA-N 461.592 1.938 0 40 JDAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)cc1 408659971 UFFJFQRXOVWQKE-INIZCTEOSA-N 469.494 1.941 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c(C)c1 575425179 PSZOMNAWVQUGSV-WDEREUQCSA-N 463.792 1.234 0 40 JDAB CCn1ncc(Br)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 2806848 HPRPTZZAXIXCIM-LBPRGKRZSA-N 459.370 1.116 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2 4388443 OKACNQIWDIJHSA-MRXNPFEDSA-N 474.539 1.915 0 40 JDAB Nc1nc(SCc2ccc(Cl)cc2Cl)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4801934 BRTBORDKPOJAEA-YPHNTLSLSA-N 458.327 1.619 0 40 JDAB Cc1nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8752788 CJYVJQRCBMFWFD-UHFFFAOYSA-N 469.523 1.761 0 40 JDAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8995083 BKCXKVIOKJYJDK-QHCPKHFHSA-N 472.542 1.788 0 40 JDAB CCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@@H]1CCS(=O)(=O)C1 9351174 MYGQAIWJRJVXSQ-MRXNPFEDSA-N 468.597 1.594 0 40 JDAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F 9390378 LINHSJPCXCBHOC-UHFFFAOYSA-N 485.440 1.689 0 40 JDAB CNS(=O)(=O)c1ccc(C2=C[C@@](C)(c3ccc(S(=O)(=O)NC)cc3)Nc3ncnn32)cc1 9683016 GDCLISGUGQXSOF-FQEVSTJZSA-N 474.568 1.324 0 40 JDAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNC(CO)(CO)CO)cc12 9805227 JRTBBEJZMJSDQI-HXUWFJFHSA-N 486.565 1.469 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccccc2)cc1OC 9850610 NSWSZBARPUKSMP-UHFFFAOYSA-N 461.540 1.623 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1CCOCCO 10233645 SXOOSHDWMBJYAE-UHFFFAOYSA-N 490.358 1.586 0 40 JDAB O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21)N1CCOCC1 11689680 MEYIAGXZYJZFTP-UHFFFAOYSA-N 457.508 1.200 0 40 JDAB CCOc1ccc(NC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)cc1S(=O)(=O)N1CCCC1 12565325 BLSQIXNRKHIFMR-HXUWFJFHSA-N 488.566 1.561 0 40 JDAB C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 12610139 VQTYSRCSVTZGLX-LPHOPBHVSA-N 490.582 1.713 0 40 JDAB COc1ccccc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12658459 TWLMPLBFYHAQLP-UHFFFAOYSA-N 462.524 1.831 0 40 JDAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1 12715186 CPUBEXTWJZQXQN-WFASDCNBSA-N 461.544 1.553 0 40 JDAB CCOc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(OCC)cc2)cc1 12818263 KSUWCUCLMMYNCZ-UHFFFAOYSA-N 472.494 1.730 0 40 JDAB O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)N1 12903690 ROISDMLZAOCQRF-GFCCVEGCSA-N 482.868 1.180 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)cc1C 13163394 VLHQAZLAXSQPDR-UHFFFAOYSA-N 476.580 1.620 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc(=O)[nH]c2ccccc12 13683190 QOBTXIQEUUCTRS-UHFFFAOYSA-N 498.561 1.638 0 40 JDAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)c(C)c13)CCC(C)(C)O2 13690622 XYFZMHJESBTIEN-HOTGVXAUSA-N 479.551 1.420 0 40 JDAB C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 14067506 FNSPZIDKNZMLLJ-QAPCUYQASA-N 450.561 1.221 0 40 JDAB C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21 14242752 LBDCYAHRBPQRBK-CYBMUJFWSA-N 456.480 1.032 0 40 JDAB CC(C)n1cc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839190 VZHNDPIXXTYEDI-UHFFFAOYSA-N 492.580 1.336 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 17186650 WDHORHMEILYRMP-ROUUACIJSA-N 465.959 1.514 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032659 RZBJZJNVINRKPK-UHFFFAOYSA-N 483.612 1.663 0 40 JDAB COc1ccc(C)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22229229 IJPTXKQKKOVAIS-UHFFFAOYSA-N 461.540 1.322 0 40 JDAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21 22610514 PYUPEWAEPBUJGU-ZDUSSCGKSA-N 458.906 1.498 0 40 JDAB COc1cccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 22933783 KHSOUIVPBLVVON-UHFFFAOYSA-N 474.627 1.953 0 40 JDAB O=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)s1 23145988 BYUFEPWLGHIBFF-UHFFFAOYSA-N 496.634 1.846 0 40 JDAB O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 24097059 UDVJEWKQYXQUJZ-UHFFFAOYSA-N 452.483 1.343 0 40 JDAB O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F 32275858 JAAJUISVTWAFTC-OAHLLOKOSA-N 462.432 1.605 0 40 JDAB COc1cccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(CN4CCNCC4)on3)CC[C@@H]2O)c1 77263574 XFPRMKPNRDLKOU-ILWGZMRPSA-N 459.547 1.361 0 40 JDAB biogenic,in-vitro CCN(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1cc(F)ccc1OC 226069593 RPZPNWZMMOJEGJ-UHFFFAOYSA-N 487.575 1.248 0 40 JDAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCCN1CCOCC1 408590435 HGHIXPUEKVCYLA-UHFFFAOYSA-N 461.584 1.425 0 40 JDAB O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)Nc4ccc(C(=O)NC5CC5)cc4)CC3)cc2N1 521808093 CIKODBIJRRAPMZ-UHFFFAOYSA-N 499.549 1.448 0 40 JDAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccncn2)CCO1)N1CCOCC1 585286845 RKLRYLMNGGJMOC-JOCHJYFZSA-N 460.918 1.669 0 40 JDAB Cc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@H](N)CC(C)C)c1 2037879545 CSKIMPTYRPDZSF-NEWSRXKRSA-N 451.564 1.453 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2cccc3ccccc23)n(C)c1=O 2325471 AGRUVBABUULJMP-UHFFFAOYSA-N 460.538 1.333 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1cccc2nsnc12 2647349 AMHNDWIWCKEGQM-LBPRGKRZSA-N 464.525 1.939 0 40 JDAB CC(C)=CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 3839202 XVAYDEGDMRNOEK-VWPQPMDRSA-N 482.585 1.324 0 40 JDAB biogenic,in-vitro O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)N[C@H]1CCS(=O)(=O)C1 8861063 OZPHZYKGSXTWGX-IBGZPJMESA-N 455.536 1.066 0 40 JDAB CC(=O)OC[C@H](Cn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)cn23)n(C)c1=O)OC(C)=O 9090743 SZKRCSWWCBTGTN-KRWDZBQOSA-N 487.900 1.595 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCCN(S(=O)(=O)c3ccc(F)cc3)CC1)C2=O 9256218 CTENTUUJFUSGHO-UHFFFAOYSA-N 495.577 1.054 0 40 JDAB Cc1ccccc1C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C 9633505 LGKYEYXSLSCHOE-DNVCBOLYSA-N 461.540 1.967 0 40 JDAB COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)NC3CCCCC3)[C@H]3CO[C@@H]2O3)CC1 12483942 GGJJTJLHMNDQKL-FWKCKQQBSA-N 460.575 1.302 0 40 JDAB biogenic,in-vitro CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)CC(=O)N(C)C1=CCCC1 12780221 DKQDNPAJDNQQPM-UHFFFAOYSA-N 485.006 1.757 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(CN4CCCC4=O)oc3=S)CC2)cc1 13070780 DYLCGPHIULSWAR-UHFFFAOYSA-N 451.574 1.600 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CC[C@@H]2NC(=O)NC2=O)sc2c1CCCC2 13134432 QDHZPPYDKKVJLZ-JQWIXIFHSA-N 451.501 1.662 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 13164921 MJEUTFFXHINQLW-ZAMGYDSWSA-N 450.451 1.946 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 13574567 DGURENURTFDDPW-KSNZXIMHSA-N 499.951 1.701 0 40 JDAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O 14139300 XDDAHTQLVDLPNQ-UHFFFAOYSA-N 459.300 1.906 0 40 JDAB COc1ccc(OCc2noc(CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)n2)cc1 14711264 FWYLIWSNMANSNE-UHFFFAOYSA-N 463.516 1.769 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1 17050575 LSYWNRKUADQQAS-UHFFFAOYSA-N 451.570 1.392 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N3)C1 19821449 AMPVPEASQCUYCR-IUODEOHRSA-N 457.462 1.753 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)c(Cl)c1 20031193 QVDQISYYDQWIMI-UHFFFAOYSA-N 480.395 1.719 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1 21582249 PXTCJTKLNMMMCZ-REWPJTCUSA-N 499.589 1.191 0 40 JDAB CC(C)CNC(=O)CN1CCN(CC(=O)Nc2cc3c(cc2Br)OCCO3)CC1 22931452 CJNYCXDWABXOIC-UHFFFAOYSA-N 469.380 1.549 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc21 24282906 FSODNJRNRJKOHC-QFIPXVFZSA-N 485.562 1.665 0 40 JDAB O=C(Nc1snnc1C(=O)N1CCN(c2ccccn2)CC1)N1CCN(c2ccccn2)CC1 25184212 ISOJOYMUPLEZKB-UHFFFAOYSA-N 479.570 1.645 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c1)CC2 31209520 JIXROFDUSLYISE-SFHVURJKSA-N 494.591 1.368 0 40 JDAB COC(=O)c1sc(N2CCOCC2)nc1NC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 40146251 ZBADQQMNERPNFH-XMHCIUCPSA-N 493.586 1.842 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1cccs1 57415907 OQLWGWZOJCVDRS-SFHVURJKSA-N 461.588 1.335 0 40 JDAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 104348630 UTIXKEOYJWEMTM-BRWVUGGUSA-N 464.478 1.238 0 40 JDAB CCOC(=O)c1cnc(NC(=S)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C 225225352 BQOOCJKYUFXHCI-UHFFFAOYSA-N 479.584 1.469 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2 260762320 PELCGOVBESYHOQ-OAHLLOKOSA-N 479.530 1.874 0 40 JDAB CC(=O)N1CCCN(C)CCN(C(=O)[C@H]2CN(c3cncnc3)CCO2)Cc2ccccc21 643557563 QCFCONWJQQTQGB-HSZRJFAPSA-N 452.559 1.399 0 40 JDAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)NCCOc2ccccc2C(=O)N1 643562082 ARWALYACSAPDNR-YADHBBJMSA-N 494.592 1.839 0 40 JDAB CN(C)c1ccc(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)cc1 643566618 UOGCNQLQRBJEQO-XZOQPEGZSA-N 481.593 1.838 0 40 JDAB CC(=O)N1CCN(C(=O)c2cncc(O)c2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912856 CDPWGGRUZIVBRS-DNVJHFABSA-N 481.590 1.041 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)ccc1Cl 8684417 RLTATMKHXNFCPX-UGSOOPFHSA-N 475.976 1.526 0 40 JDAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O 9389604 RKOCYNLXLFHIKZ-UHFFFAOYSA-N 463.468 1.997 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9577957 RITKICDTPQZXBF-FQEVSTJZSA-N 495.985 1.561 0 40 JDAB CSc1nc2nc(C)c(CC(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)c(C)n2n1 9781948 BQRGGMKKPRLBCF-IBGZPJMESA-N 482.566 1.659 0 40 JDAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1C(=O)O 9877506 FSKHISOSUCFELJ-UHFFFAOYSA-N 466.537 1.919 0 40 JDAB Cn1ccnc1-c1sc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccccc1 12573181 UQKWZNOYVSFJDB-UHFFFAOYSA-N 476.522 1.596 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c(OC)c1 13692859 NMEJGNSPLIJVJH-LBPRGKRZSA-N 470.525 1.826 0 40 JDAB COCCCN(C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14245059 IORQUKGTNNGFKP-GOSISDBHSA-N 495.511 1.802 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969629 IBJQJMXXEBRGSG-DOGKRZLPSA-N 466.925 1.487 0 40 JDAB biogenic COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1S(N)(=O)=O 16068526 DNCUAVOPVFZOKO-UHFFFAOYSA-N 453.542 1.770 0 40 JDAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1 16108698 WSFKHHCAVXDWID-INIZCTEOSA-N 466.581 1.910 0 40 JDAB CCOc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)cc1 19819082 VOEHHSWDAKIKEN-JOCHJYFZSA-N 487.578 1.955 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 20611497 FKNYZLPNAVUPGM-SYSFZUQMSA-N 482.924 1.453 0 40 JDAB biogenic CCN(CC)C(=S)SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 22067072 QKPPKKQKWXAISN-UHFFFAOYSA-N 473.642 1.651 0 40 JDAB Cn1ccc(-c2nnc(S[C@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)n2C[C@@H]2CCCO2)n1 22739308 KVBFLEASTBHZIS-RDJZCZTQSA-N 482.522 1.980 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC 32869567 QABVOLPJYPKFII-UHFFFAOYSA-N 472.449 1.671 0 40 JDAB O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 40145905 DOFBUCKOGLJPQS-UHFFFAOYSA-N 496.589 1.716 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57608013 LECBQYGHWJVDFO-IBGZPJMESA-N 470.530 1.658 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)C3CCNCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257226282 FJZDZNJYHUGCJN-SIVATIIPSA-N 459.631 1.640 0 40 JDAB CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CN(C(=O)CCc1c(C)nc(N)nc1C)CC[C@H]2O 257339841 ZDLGEMGGXDKVGH-NXYDZRKXSA-N 451.571 1.832 0 40 JDAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1OC 408615958 DGXPEBCFSYHLQP-UHFFFAOYSA-N 477.583 1.981 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1 408654545 KCAYTOMDMRALSW-OAHLLOKOSA-N 472.885 1.974 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 408703877 UXOYZMIGPFQVCG-UHFFFAOYSA-N 483.568 1.364 0 40 JDAB CCOC(=O)N1CCC(N2CCN(C(=O)COC)C[C@@](O)(COc3cc(F)cc(F)c3)C2)CC1 585282450 KHMLZBVPXILSDX-HSZRJFAPSA-N 485.528 1.486 0 40 JDAB CC(C)N1CCN(CC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)CC1 585287106 SWRUQJMFRLVKSZ-JOCHJYFZSA-N 452.983 1.218 0 40 JDAB C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)N1 618018337 XUSCHXSJQDMHAR-ZYSHUDEJSA-N 453.495 1.274 0 40 JDAB CC(=O)N1CCN(C(=O)c2cscn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913403 VUZRCMFDRRIXHV-NJDAHSKKSA-N 471.620 1.397 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c1 3273579 WJVGAAHRWKPJHV-SGTLLEGYSA-N 456.904 1.558 0 40 JDAB CC(C)Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(C)c1=O 3430533 XYEGYKJALPPHRY-UHFFFAOYSA-N 475.596 1.937 0 40 JDAB CN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@@H]1CCS(=O)(=O)C1 3450277 GHCJNFHRNOQODB-CYBMUJFWSA-N 464.594 1.576 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)ccc12 9410174 KTWFXIFKIBGVNZ-JOCHJYFZSA-N 464.474 1.991 0 40 JDAB biogenic CCOC(=O)C1CCN(C(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 9410429 DKZSKPCQGNAMRP-UHFFFAOYSA-N 497.589 1.534 0 40 JDAB COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9416063 AQSHHCLZNYFGGC-KRWDZBQOSA-N 450.538 1.903 0 40 JDAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccccc3)nc2n(C)c1=O 9517483 WLGNVURLKKAFAO-UHFFFAOYSA-N 476.518 1.524 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)CCC(=O)c1ccc3c(c1)OCCO3)C2=O 11159033 VKEPEJWQBMRZPP-UHFFFAOYSA-N 473.482 1.496 0 40 JDAB COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 12413995 KDBUKSXZZGAODP-GOSISDBHSA-N 495.579 1.515 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1=O 12727312 ICLBCQZGIINKDL-UHFFFAOYSA-N 451.911 1.140 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)NC(=O)NC1 12903697 KIKJNNQNXFFLTL-UHFFFAOYSA-N 473.507 1.799 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ncccn2)CC1 13032104 AIXCWJPOFCXDMG-SFHVURJKSA-N 458.588 1.800 0 40 JDAB CCOc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503169 FBKNOPIZRFAWGA-SFHVURJKSA-N 493.557 1.831 0 40 JDAB COCCNC(=O)[C@@H](c1ccccc1)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21 13508762 CHGFROGFDMFORX-XMMPIXPASA-N 480.569 1.096 0 40 JDAB O=C(CSc1ncccc1C(=O)N1CCN(CC(=O)NC2CC2)CC1)Nc1ccc2c(c1)OCO2 14111613 BAMRJGBOXUDYTR-UHFFFAOYSA-N 497.577 1.578 0 40 JDAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14240645 GAZOUVBOBWZNKQ-KRWDZBQOSA-N 483.637 1.172 0 40 JDAB COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(OC)c2)cc1 16954102 YZEWQXUPHAPQJC-UHFFFAOYSA-N 494.533 1.983 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1 20639008 UGUAMMDOAGOCHQ-OAQYLSRUSA-N 487.963 1.957 0 40 JDAB CC(C)NC(=O)CSc1nnc(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)s1 23141843 SRMXFUKTYPRUFE-UHFFFAOYSA-N 488.595 1.100 0 40 JDAB CCCS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 58394329 QXBTYVVRPQCOCN-UKRRQHHQSA-N 458.378 1.732 0 40 JDAB C[C@H](C(=O)NC1CC1)N1CCN(CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)CC1 97527164 OOBXPEUKNQJCLC-LJQANCHMSA-N 470.614 1.671 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1OC 138719567 QBYUOGCUHHTEOB-QGZVFWFLSA-N 483.477 1.582 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222807183 FGRFBGLBLGRYRR-MRXNPFEDSA-N 491.566 1.396 0 40 JDAB CCC(=O)N1CCc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc21 224269090 KWRLKHBGFISPDO-UHFFFAOYSA-N 481.596 1.593 0 40 JDAB COc1ccc([C@H](CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)NS(C)(=O)=O)cc1 225953238 KWDJUGMRJQNRNR-IBGZPJMESA-N 469.585 1.079 0 40 JDAB CCn1c(=O)oc2cc(NC(=O)CN3[C@H](C(N)=O)C[C@@H](N(C)C)[C@@H]3c3ccccc3)ccc21 257337974 YVGOAXGKTKGUGJ-DXIQSLLYSA-N 451.527 1.784 0 40 JDAB O=S1(=O)CC[C@@H](N(CCO)S(=O)(=O)c2cc(Br)ccc2Br)C1 316215753 ZOQKTAYWGBKOPB-SNVBAGLBSA-N 477.196 1.382 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCN1CCOCC1 408595425 RUFPXPXQTZYHGJ-UHFFFAOYSA-N 459.568 1.655 0 40 JDAB Cc1nn(C)cc1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585286155 NFSOLXFKKUHTNY-QHCPKHFHSA-N 476.961 1.921 0 40 JDAB CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1c(C)cnn1C)CC3 643251027 FMMUCLPJXOQYLT-LEWJYISDSA-N 472.634 1.354 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(Cc1ccn(C)n1)CC2 1549168376 WAODGCXHZHCUPJ-QFIPXVFZSA-N 451.571 1.918 0 40 JDAB COCc1ccc(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc3cccc2c3)o1 2037972656 RVKDHXMJADUWBX-ZGFBMJKBSA-N 479.570 1.846 0 40 JDAB CC(=O)O[C@@H]1CO[C@H](n2cnc3c(N4CCCCC4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4994278 TWZJJAYTFKJGMJ-OYRIPWCXSA-N 495.920 1.794 0 40 JDAB Cn1c(=O)c2c(nc(SCC(=O)Nc3nccs3)n2Cc2ccc(F)cc2)n(C)c1=O 6444951 YAMGIRCFVIMNRE-UHFFFAOYSA-N 460.516 1.808 0 40 JDAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)cc1 8897782 RBMJXIDJLMKUJM-WAIKUNEKSA-N 476.599 1.754 0 40 JDAB CCN(c1ccc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1)S(C)(=O)=O 8965580 XDZVSANDXZUPGX-QFIPXVFZSA-N 457.508 1.885 0 40 JDAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)NCc3ccncc3)CC2)cc1 9419998 ARJJVGHYLLPPQQ-UHFFFAOYSA-N 458.584 1.907 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1cccs1 9591267 RANPPDKCYFOUCL-UHFFFAOYSA-N 496.563 1.922 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 9637628 WMEWAESGGGRKIB-UHFFFAOYSA-N 478.571 1.173 0 40 JDAB C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)N1CC(=O)Nc2ccccc21 11279623 XYJWHBRCZIBLLB-CVEARBPZSA-N 496.545 1.765 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1 12261785 JGJLLKITOORNDQ-UHFFFAOYSA-N 482.584 1.057 0 40 JDAB O=C1c2ccccc2C(=O)N1CCc1nnn(C[C@H](O)COc2ccc(Br)cc2)n1 12793615 QANQVXVXSUGTPT-AWEZNQCLSA-N 472.299 1.714 0 40 JDAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cccc(I)c1 12821177 JCVGHRSJZBJVAU-UHFFFAOYSA-N 487.319 1.876 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 12907769 CUKUPNUEQDNTFK-HXUWFJFHSA-N 477.608 1.457 0 40 JDAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)C(=O)N1CC(=O)Nc2ccccc21 12945705 UZYFMHQRYQYIJL-RDJZCZTQSA-N 487.534 1.675 0 40 JDAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O 13117710 IQDXIZZDKGZZMA-QHCPKHFHSA-N 474.583 1.119 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 13149686 ISQJNZIFFMHYEP-HNNXBMFYSA-N 496.538 1.983 0 40 JDAB CCOc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13151027 YXJJWOVDRSUIAS-SFHVURJKSA-N 475.567 1.692 0 40 JDAB CN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 13686573 TXEIVWNZZISKSF-DEOSSOPVSA-N 490.608 1.924 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1 13727434 NEPRRBUPVFWXRL-AWEZNQCLSA-N 484.552 1.374 0 40 JDAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 15719762 YELXUYOEZXNQGT-UHFFFAOYSA-N 452.492 1.676 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nc(C)cs2)c1 17144049 DZHDZYUQABEHDJ-UHFFFAOYSA-N 485.551 1.739 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1ccc(Cl)cc1 20676587 FDTRAYKKCRZTMW-OAQYLSRUSA-N 487.963 1.957 0 40 JDAB COc1ccc(F)cc1CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 22798176 VLZOMODSGICSJC-UHFFFAOYSA-N 490.601 1.485 0 40 JDAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)C2=O)cc1 25686084 XBSHGEJWEVIDHZ-DEOSSOPVSA-N 497.617 1.860 0 40 JDAB OC[C@H]1O[C@@H](O[C@@H](CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 31155960 MAUAGULXOHJIER-JSFAVJLPSA-N 462.539 1.629 0 40 JDAB biogenic,in-vitro Cc1cccc(NC(=O)CN2CCN(CC(=O)NC[C@@H]3COc4ccccc4O3)CC2)c1C 32759502 ZBCIUDAHTGFJJU-HXUWFJFHSA-N 452.555 1.816 0 40 JDAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 34799599 LBRSWFBUYMHENZ-OAGGEKHMSA-N 475.011 1.647 0 40 JDAB O=C(CN1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1ccc(F)cc1 35380364 JHKWNHIDZHKMGK-UHFFFAOYSA-N 459.522 1.553 0 40 JDAB O=C(NCCCn1nc2n(c1=O)CCCC2)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 71815212 MZFLYXVUNLOYPI-UHFFFAOYSA-N 487.626 1.477 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 100251678 DNGNDMRQOPIGFT-HRLGVUPISA-N 450.241 1.714 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1N1C(=O)CCC1=O 223892802 IUIKSMGVAXKTNH-CYBMUJFWSA-N 466.537 1.792 0 40 JDAB Cc1c(NS(C)(=O)=O)cccc1C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224226051 SWFAIMHNQSEMJE-UHFFFAOYSA-N 455.558 1.426 0 40 JDAB C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224562989 UWYYWHYZOLVADN-SFHVURJKSA-N 489.594 1.761 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1 575420089 FKQTYCRYUSLGHK-QWHCGFSZSA-N 477.819 1.740 0 40 JDAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)C1 593821703 RRJOXNZOFLAFKX-HXUWFJFHSA-N 499.579 1.735 0 40 JDAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCN(C(=O)C2CC2)CC1 603843697 UULPGFFCTNOHIQ-LJQANCHMSA-N 459.543 1.247 0 40 JDAB COc1ccccc1OCC(=O)N1CCCCC2(CCN(C)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578897 KNBCGSHKBBTCMW-VQTJNVASSA-N 478.586 1.454 0 40 JDAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 1426081 JMTCPMVTKMGBMQ-UHFFFAOYSA-N 465.553 1.635 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 3343473 ZQAAIXQQSAZHFF-UHFFFAOYSA-N 451.526 1.429 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCCC(c2ccccc2)c2ccccc2)n(C)c1=O 9119820 HBYPKQCNTJEBJL-UHFFFAOYSA-N 489.532 1.315 0 40 JDAB CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 9355959 QBSWHODZFGWCCU-FSNCLGKMSA-N 477.853 1.782 0 40 JDAB CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9466672 OFLAULIRQOEVAZ-UHFFFAOYSA-N 455.533 1.869 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9544578 GHSBLTLMRBPFFQ-UHFFFAOYSA-N 460.439 1.411 0 40 JDAB O=C(CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)Nc1ccc(F)c(F)c1 9575837 FWEAVMKPLXZXHJ-HNNXBMFYSA-N 453.467 1.791 0 40 JDAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)NC(=O)Nc1ccc2c(c1)OCCO2 9585126 NDCIUHXJBFPBLF-UHFFFAOYSA-N 497.913 1.671 0 40 JDAB O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)Nc1cccc(I)c1 9585820 VTBOOJNRMCMADP-CQSZACIVSA-N 459.215 1.701 0 40 JDAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[nH]c2=O)cc1OC 9599489 ATJJSDNJIINYLM-UHFFFAOYSA-N 461.544 1.972 0 40 JDAB C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OCCO2 9787433 QSTFIVCHOVSSKK-CQSZACIVSA-N 473.507 1.847 0 40 JDAB Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 9789075 FDVRPFLBPXCYLO-UHFFFAOYSA-N 491.551 1.145 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)c(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 13041243 LCOOQRWVTFZZRZ-PGKMIFDNSA-N 481.571 1.285 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Cc1csc(-c2cccc(OC)c2OC)n1 13110223 DPWGUVZOOZNUIW-AWEZNQCLSA-N 481.596 1.522 0 40 JDAB CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1 13150576 UEUGVMJZDTZSKJ-NRFANRHFSA-N 469.496 1.773 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)c(=O)[nH]c1=O 14121511 NNJUZPILPRYMSR-INIZCTEOSA-N 471.558 1.970 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)c(C)c1 14241012 XMFMLEUYQYOYEM-NRFANRHFSA-N 466.648 1.985 0 40 JDAB COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14246751 ASBPWMWBMWWQSK-INIZCTEOSA-N 488.595 1.685 0 40 JDAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)cc1 15779789 GHGHOKYIAFYNIA-UHFFFAOYSA-N 483.590 1.996 0 40 JDAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968244 FOXOTUJWTVHLJC-VGHKVXAASA-N 452.898 1.179 0 40 JDAB biogenic Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 16012507 JHQOTBFVEWXQPS-VGHKVXAASA-N 458.946 1.967 0 40 JDAB Nc1c(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1 22187087 QWFLHKFYUVLLHJ-UHFFFAOYSA-N 481.582 1.995 0 40 JDAB COc1ccccc1N1C(=O)C[C@H](N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O 22531792 RLSVSUMBHNGLJP-UWJYYQICSA-N 451.479 1.311 0 40 JDAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1 23154185 XUPJQXYZYBFFIL-UHFFFAOYSA-N 476.580 1.038 0 40 JDAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1 23673188 DBQLOCBHKLICSE-UHFFFAOYSA-N 455.540 1.546 0 40 JDAB COc1cc2ncn(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC 31807693 TUJOKOLUVZFSHE-UHFFFAOYSA-N 480.521 1.877 0 40 JDAB CN(C)CCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1 31815749 XDCUMFISQRWDEN-LJQANCHMSA-N 466.380 1.352 0 40 JDAB Cc1cc(=O)c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)nn1-c1ccccc1C(F)(F)F 35325989 WTIVTKNTRVMCGC-UHFFFAOYSA-N 477.487 1.940 0 40 JDAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(S(=O)(=O)c3ccccc3)CC1)cn2CC(=O)O 36359763 WUGHMHDCOBBYBB-JOCHJYFZSA-N 487.534 1.867 0 40 JDAB CCOc1ccccc1-n1ccn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O 67256700 QQDFRPJMOUYLEJ-UHFFFAOYSA-N 452.486 1.886 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N1CCN(C)CC1 101489898 ORVSELLICPVABC-GBESFXJTSA-N 450.605 1.050 0 40 JDAB CC(=O)OCC[C@@]12C3C4[C@@H]5[C@H](n6c(=O)n(-c7ccccc7)c(=O)n6[C@H]1[C@H]45)[C@]32CCOC(C)=O 104287595 CQXVMXUXBKFUNN-GKABBTAMSA-N 451.479 1.295 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222433563 AXMICIHZMCBSKG-KRWDZBQOSA-N 464.563 1.910 0 40 JDAB COc1ccc(N(CCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)S(C)(=O)=O)cc1 224750854 ZOOCIFHRMVBUMM-UHFFFAOYSA-N 495.623 1.775 0 40 JDAB COCCN1C[C@H](C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1=O 505965312 UBZANJDPKLZJSZ-CYBMUJFWSA-N 452.558 1.514 0 40 JDAB COc1cc(CNC[C@@]2(O)CCN(C(=O)CCc3ccccc3)C[C@@H]2O)cc(OC)c1OC 585289478 HVPPZTKOQKWYOQ-DHLKQENFSA-N 458.555 1.759 0 40 JDAB O=C(c1cn2cc(Cl)ccc2n1)N1CCC2(CC1)O[C@@H](C(=O)N1CCOCC1)Cn1ccnc12 2055793529 PEIBDDOPIVNXOS-GOSISDBHSA-N 484.944 1.573 0 40 JDAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 3251093 SCQUBMUJDFPIGE-OAQYLSRUSA-N 489.326 1.794 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cn1nc2c(Cl)cc(Cl)cn2c1=S 3307574 UTKGLMRSZBRZHO-LLVKDONJSA-N 452.389 1.755 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2N)c1 3365346 ZPEPPIKNQOFEQN-UHFFFAOYSA-N 486.583 1.544 0 40 JDAB CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C1CCCCC1 8777987 LRJDZLJTTAFTJM-UHFFFAOYSA-N 453.561 1.990 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@H]21 8856618 HQPLKQQTDSVABX-YSFYHYPLSA-N 487.468 1.995 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 9097113 GJCDCXRRZLLOCD-QZTJIDSGSA-N 452.573 1.688 0 40 JDAB O=C(CCCN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9283907 RCUZPAGOSXPURK-UHFFFAOYSA-N 499.545 1.139 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CN(C)Cc2ccc(OCC)c(OC)c2)c(=O)[nH]c1=O 9508466 DNTXCXYBLOOGKG-UHFFFAOYSA-N 491.589 1.438 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C(C)=O)cc1OC 9683571 MPFQJJIRGMVFJQ-UHFFFAOYSA-N 478.523 1.945 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)c2)CC1 9765479 RQABDLUVWGONHR-QFIPXVFZSA-N 470.595 1.544 0 40 JDAB O=C(OCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 10021166 IXQKTCKTCPIIEU-UHFFFAOYSA-N 486.502 1.655 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 10791989 XDDCPYXLWYUVNN-CQSZACIVSA-N 483.568 1.371 0 40 JDAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1OC 11997616 JVPVBLMAVWRWEF-SFHVURJKSA-N 497.595 1.352 0 40 JDAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2)cc1 12561133 NBQCHAAESDJPEA-UHFFFAOYSA-N 472.523 1.700 0 40 JDAB Cc1cccc2c(=O)n(CCCC(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)cnc12 12805478 JPORWZPXYFAAMQ-UHFFFAOYSA-N 484.578 1.822 0 40 JDAB CC(C)[C@H](C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12988729 LZMFNIHEZHDPOD-HNNXBMFYSA-N 454.545 1.562 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccccc2F)cc1 13375884 MQJITPQLLCCKBT-PMACEKPBSA-N 454.545 1.556 0 40 JDAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccc2c(c1)OCO2 16035327 CVQIZZNKTQXNRE-UHFFFAOYSA-N 466.537 1.737 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 19077389 UVDBXQWAPQMPBV-QGZVFWFLSA-N 497.624 1.001 0 40 JDAB CC(C)CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 19856759 ZNEKCDRWPJHAJV-NRFANRHFSA-N 479.624 1.913 0 40 JDAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)S(C)(=O)=O)cc1 19925977 YJKOIXRVZBUKBM-UHFFFAOYSA-N 467.602 1.980 0 40 JDAB CCOC(=O)C1=C(CSc2nnc3n(CCCOC)c(=O)c4ccccc4n23)NC(=O)N[C@H]1C 23907924 NLELWXNKFPNTOX-ZDUSSCGKSA-N 486.554 1.691 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 24601612 UTVUUDMENZUBHC-FQEVSTJZSA-N 477.608 1.457 0 40 JDAB CCCn1c(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc2c(C)nn(C)c2c1=O 28557089 RPTHCXDAAPXVCC-UHFFFAOYSA-N 454.531 1.828 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 36384834 PPRQSDHODXVJHH-KRWDZBQOSA-N 475.658 1.013 0 40 JDAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(-n2nnn(CC(=O)NCc3ccco3)c2=O)cc1 77100281 YKURIZCJGCCDSN-IVZQSRNASA-N 490.476 1.505 0 40 JDAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 100776507 BFFAQLJHVQCQBQ-KSWRQPAISA-N 457.568 1.409 0 40 JDAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(C)c1 102128640 WQLADZIPNQNQNE-HDICACEKSA-N 455.511 1.551 0 40 JDAB CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2 225960120 FFSLNDAPPAXUTC-UHFFFAOYSA-N 487.003 1.768 0 40 JDAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)c3cn(CCN)nn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1 257208557 BMQPSSRXDWLXBE-LGKPFJOYSA-N 488.608 1.813 0 40 JDAB O=C(COc1ccc(CN2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)cc1)N1CCOCC1 257251255 JPZZOBAEROHYEQ-JOCHJYFZSA-N 453.530 1.592 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 260716728 FEVPYRCNEPAXFO-DHIUTWEWSA-N 487.622 1.813 0 40 JDAB O=C(CN1CCOCC1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575227 LPOQWFARQWZOEL-UHFFFAOYSA-N 459.587 1.625 0 40 JDAB O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)N[C@@H]1CN2CCC1CC2 2049252041 CDVMKLNTMRENTL-QZTJIDSGSA-N 462.506 1.861 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)cc1 2631881 FCVKMYQZTAEWSW-UHFFFAOYSA-N 456.498 1.234 0 40 JDAB CCSc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1 2661859 UVCPMERHEORWIS-UHFFFAOYSA-N 458.587 1.861 0 40 JDAB CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 2664267 IURVQRCLPLYPDL-UHFFFAOYSA-N 465.597 1.856 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 8407207 UHBLUWDZNCQCFQ-OLROSQPISA-N 451.504 1.820 0 40 JDAB CCOC(=O)N1CCN(C(=O)CC[C@@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)CC1 8764333 IMPXPQDQEYOCSX-IBGZPJMESA-N 455.515 1.916 0 40 JDAB biogenic CCOC(=O)c1cc(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc(C(=O)OCC)c1 8877252 UGDOYETYEQZIOS-UHFFFAOYSA-N 491.888 1.079 0 40 JDAB O=C(COC(=O)c1cc(Cl)ccc1O)NCCNC(=O)COC(=O)c1cc(Cl)ccc1O 8899990 NHPIPMROKAOBOI-UHFFFAOYSA-N 485.276 1.651 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC2)C(C)C)cc1 8918295 JFVJCRSDNVXKRT-PMACEKPBSA-N 481.615 1.762 0 40 JDAB biogenic CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNC(CO)(CO)CO)cc12 9805228 JRTBBEJZMJSDQI-FQEVSTJZSA-N 486.565 1.469 0 40 JDAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O 12773213 KYVZYUMNEURGAO-JOCHJYFZSA-N 451.508 1.886 0 40 JDAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)N1CCCCC1 12893512 MOZYBPXDDAMGHK-UHFFFAOYSA-N 452.558 1.862 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)/C=C/c2cccs2)c(N)n(Cc2ccccc2)c1=O 13057720 SRUDQDODQSZIQH-MDZDMXLPSA-N 483.502 1.314 0 40 JDAB CNC(=S)N1N/C(=C2/C(=O)NC(=O)N(CCCOC)C2=O)C[C@H]1c1ccc(Cl)cc1 13576817 CMJWRLSTOSEYDZ-RHIYTYFCSA-N 451.936 1.465 0 40 JDAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1nnc(C)s1 13956735 MQTYIFXURCRMLH-UHFFFAOYSA-N 461.529 1.847 0 40 JDAB COc1ccc(CC(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 14164486 MYWZUSDKYDUPCK-JOCHJYFZSA-N 450.539 1.304 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1C 14250559 SJFLYWNLTPNLSD-UHFFFAOYSA-N 455.558 1.821 0 40 JDAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cccc(OC)c3O)c(=O)n12 22357477 DJUPRGIZJFQBAK-FEZRECEBSA-N 452.488 1.573 0 40 JDAB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)n[nH]2)s1 23110530 WAEOKLBOJFUJFR-UHFFFAOYSA-N 462.557 1.031 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)OCC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1 23845877 AKAHEPTYOAXOLN-HSZRJFAPSA-N 454.435 1.660 0 40 JDAB NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1 24775553 OIVUTLKQLWMUCY-UHFFFAOYSA-N 492.359 1.035 0 40 JDAB COc1ccc([C@H]2C(N)=NS(=O)(=O)N2CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 32876564 DFFHCYQNKJWOPU-IBGZPJMESA-N 460.512 1.858 0 40 JDAB C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@H](C)O1 35590525 FXZPDKURIHOQCM-HOTGVXAUSA-N 487.586 1.120 0 40 JDAB C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 36397752 KHRYYSPDIBLNIC-ZDUSSCGKSA-N 463.947 1.843 0 40 JDAB Cc1c(NS(C)(=O)=O)cccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224459049 MNAYGSPBPUWGKV-UHFFFAOYSA-N 497.595 1.196 0 40 JDAB C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224563035 UWYYWHYZOLVADN-GOSISDBHSA-N 489.594 1.761 0 40 JDAB CN1CCN(S(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2Cl)CC1 225273218 OZYFCXAOXFCYPD-INIZCTEOSA-N 465.959 1.846 0 40 JDAB Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4ccccc4OC(F)(F)F)[C@@H](O)[C@H]3O2)cn1 225516955 WUTHDMYRJZGCMM-MAWREPJSSA-N 484.475 1.401 0 40 JDAB biogenic,in-vitro COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)C=C2 524735732 VJUUERDWWWFNNM-UHFFFAOYSA-N 459.524 1.413 0 40 JDAB Cc1nccn1CCC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585285164 ORLWDKSUQDEIDN-XMMPIXPASA-N 474.533 1.646 0 40 JDAB O=C(c1cnc[nH]1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643580809 UDKWEGUOSULPAL-FCHUYYIVSA-N 485.585 1.368 0 40 JDAB CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O 4019808 ZQHVSIRLPLWQNI-UHFFFAOYSA-N 469.586 1.826 0 40 JDAB CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC 4887691 YCMCIJGOJJFDEN-IGDWUVOMSA-N 467.504 1.565 0 40 JDAB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)NC[C@H]1CCCO1 8904307 JBACSWAOFUJOCM-UKRRQHHQSA-N 461.569 1.917 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 9222555 ZAEZNMSOISKFPB-HNNXBMFYSA-N 486.550 1.713 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)CC1 9599473 VVVGMOQKQJCMGY-UHFFFAOYSA-N 466.545 1.059 0 40 JDAB COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc(F)cc2)CS(=O)(=O)C3)cc1 10219754 AJSSOGUVBKFLEH-UHFFFAOYSA-N 458.471 1.703 0 40 JDAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)C1CCN(C(=O)c2ccco2)CC1 12594427 VNEGLFNAPPYAJG-UHFFFAOYSA-N 452.555 1.935 0 40 JDAB O=C(CCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12687133 HYDCALYCPMVUJY-UHFFFAOYSA-N 473.507 1.289 0 40 JDAB CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)C2CC2)CC1 12819977 OZOXFONNESSIAW-KRWDZBQOSA-N 490.409 1.607 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 12845679 CZIJTDWXMNWFSO-AWEZNQCLSA-N 459.528 1.198 0 40 JDAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 12882397 OTGAZNYRXVNAAV-QFIPXVFZSA-N 490.969 1.640 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(SC(F)(F)F)cc3)CC2)cc1C(N)=O 12929084 JVJUAJHSDKROOP-UHFFFAOYSA-N 476.502 1.883 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1Cl 13364480 YYGJRACPNKLFDY-UHFFFAOYSA-N 494.957 1.537 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 16124203 PTBWONUVLLOTQY-UHFFFAOYSA-N 482.536 1.845 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(OC)cc1OC 19817867 DDMPJXIGSKOLFS-ROUUACIJSA-N 462.503 1.184 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20097634 GMCRDDXQMACLLZ-UHFFFAOYSA-N 495.623 1.952 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 22920357 UWPBLCCIOSFFKG-UHFFFAOYSA-N 493.608 1.074 0 40 JDAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 24454417 UWQCIUIURVHBEG-UHFFFAOYSA-N 458.540 1.952 0 40 JDAB CCn1c(Cn2nnn(-c3ccccc3Cl)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 31790934 SBCSFFCTNKDXES-UHFFFAOYSA-N 461.935 1.751 0 40 JDAB COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1 33939882 NCQXYHKCRDLWGY-WGMIXOHXSA-N 479.508 1.878 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-n4nnnc4C)c3)CC2)o1 62564068 MTQYORZLODTIOK-UHFFFAOYSA-N 488.526 1.780 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCCSc1ncn[nH]1 222824523 BOOPIYNKWWGUKH-UHFFFAOYSA-N 459.981 1.920 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCC(C(N)=O)CC1 408636700 TVHPPPPYMCNQRT-UHFFFAOYSA-N 473.595 1.961 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)c1 408651807 FEMZSLQCSRFRFX-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCNCC4)C[C@@H]13)O2 514287619 RADWGBGHFLUHBF-ONTIZHBOSA-N 456.587 1.401 0 40 JDAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2O1 524730008 RAWAFFJPSKBFPI-SJORKVTESA-N 481.549 1.912 0 40 JDAB biogenic CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 604405262 YFZWBVRNSWDNGQ-GBESFXJTSA-N 456.543 1.949 0 40 JDAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N=c2cc(C)n3[nH]c(C(F)(F)F)nc3n2)C1 648493957 BBDGHJBOJPBQBF-LBPRGKRZSA-N 487.464 1.518 0 40 JDAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2 1772596011 YSGDSCWPQYVEKB-GOSISDBHSA-N 454.493 1.742 0 40 JDAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C 880885 PGXXNVYPVGEGOW-UHFFFAOYSA-N 459.528 1.751 0 40 JDAB O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2631489 WKYFFLCHZNYIQV-UHFFFAOYSA-N 465.746 1.737 0 40 JDAB CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)O)[C@H](O)c1ccccc1 6002486 AUSGNBBHNZCEMP-USXIJHARSA-N 452.504 1.915 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCc1ccc(Cl)cc1 9577645 AGKOSSFXWFJLFW-LJQANCHMSA-N 483.949 1.957 0 40 JDAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 9608183 JHLPZOMFNZDVBQ-UHFFFAOYSA-N 488.610 1.615 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)CC2)cc1 10288413 ZKJSCWJPZMLBSO-UHFFFAOYSA-N 480.612 1.141 0 40 JDAB CCc1cccc(OC[C@@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)[nH]c(=O)n3C)c1 10385262 KTRUIJZXNHZTNY-KRWDZBQOSA-N 459.547 1.653 0 40 JDAB C[C@H](OC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1 12637071 NDCSOKZLNBLLAZ-GJJHYRHESA-N 455.511 1.733 0 40 JDAB COC(=O)[C@@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12907697 PZYOQJJEYXJYJI-MRXNPFEDSA-N 472.585 1.269 0 40 JDAB COc1cccc(OC)c1C(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12971677 BBWRGYMVJTVQRD-OAHLLOKOSA-N 478.523 1.909 0 40 JDAB CCC(CC)[C@@H](CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCOCC1 12983821 MGEOTEHSKHREBQ-OAQYLSRUSA-N 482.647 1.644 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 13097044 BNMRMGZQIQPKHR-DHZHZOJOSA-N 489.506 1.548 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1cccc(OC)c1 13509003 SDTHXWFIUWDRTE-QHCPKHFHSA-N 483.525 1.336 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(=O)OC)c1 13723090 ABHHDWZHIHTNMJ-UHFFFAOYSA-N 468.509 1.739 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)[C@H]1CCS(=O)(=O)C1 14230077 IOLUZMSTODJPTJ-RDJZCZTQSA-N 475.567 1.704 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)C[C@H](C)O1 14254901 XIGBFUFKCYEPIT-GJZGRUSLSA-N 480.509 1.495 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2)C[C@@H](C)O1 15182595 PBLICBPHKGCVAP-IYBDPMFKSA-N 472.519 1.938 0 40 JDAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O 19797402 SGHPVNMPRWUZOW-INIZCTEOSA-N 471.535 1.686 0 40 JDAB Cc1cccc2c(=O)n(CCC(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cnc12 22136944 PBPBNVYBBDUGIC-UHFFFAOYSA-N 464.551 1.509 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1 23702870 KSIQMMIVMJGREP-UHFFFAOYSA-N 478.659 1.453 0 40 JDAB NC(=O)Cn1c(CSc2nc(CN3CCOCC3)nc3ccccc23)nc2ccccc2c1=O 24878214 ZITVYOSMSPJJCF-UHFFFAOYSA-N 476.562 1.950 0 40 JDAB CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)NCCC(C)C)nc23)CC1 35372041 RNNATVVDPAQTEM-UHFFFAOYSA-N 468.558 1.986 0 40 JDAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCCOc2ccc(OC)cc2)cc1 36593811 WTZPSAGNIIOTCR-RTWAWAEBSA-N 453.582 1.866 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)N2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCOCC1 62645739 UQOJXADDIXKEKH-IBGZPJMESA-N 488.610 1.871 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1 65494780 VMEUNRVWMXUCRU-KDURUIRLSA-N 495.642 1.678 0 40 JDAB COc1ccc(CN2CCC(NC(=O)CCc3nnc4ccccn4c3=O)CC2)cc1OC 96232437 ZIDYCBADKAJBPU-UHFFFAOYSA-N 451.527 1.820 0 40 JDAB CC(=O)C(=O)N[C@H]1/C=C(C)\C=C/[C@@H](O)C/C=C(C)/C=C\[C@@H](O)C[C@@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C 104133422 ATDILMLBOZKFGI-LMJWITGXSA-N 459.539 1.718 0 40 JDAB O=S1(=O)C[C@@H](O)[C@@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(Br)cc2)C1 575420561 CSZJUCGBOZUIGN-JKSUJKDBSA-N 462.343 1.508 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1cc(Cl)ccc1OCCNC(C)C)C(=O)O 2037879577 FJCQPOSFZRQXCD-VHFSOBRXSA-N 499.008 1.696 0 40 JDAB CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OC)c2ccccc21 2366801 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CC(=O)NCc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1 575422603 NMGZHYHBXJFIIU-SFHVURJKSA-N 465.553 1.040 0 40 JDAB Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@H](N)C(C)C)c1 2037879820 RSEUMZQEBWDGDV-ACRUOGEOSA-N 471.554 1.260 0 40 JDAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3360138 SMIZARRMWRWCIG-UHFFFAOYSA-N 450.810 1.462 0 40 JDAB CC(C)(C)OC(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O 4091771 YBYBJLGKQQDSSY-WOJBJXKFSA-N 457.527 1.664 0 40 JDAB C=C(O)O[C@@H]1[C@H](COC(C)=O)O[C@H](OCc2ccccc2F)[C@H](NC(C)=O)[C@@H]1OC(C)=O 4131525 XFHGIISRFRDGLH-ZPAWYTMASA-N 455.435 1.481 0 40 JDAB O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12)C1CCCCC1 4259841 SZOIOTSJCVZKGI-VNTMZGSJSA-N 466.502 1.450 0 40 JDAB biogenic,in-vitro CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)O 5707231 KLJJMVYASUMVTJ-SJORKVTESA-N 466.487 1.537 0 40 JDAB O=C(CSc1nnnn1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9578301 QQMLIXMPJUEVTO-UHFFFAOYSA-N 459.553 1.717 0 40 JDAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O 9633248 JGVPRHQNUAJBHQ-UHFFFAOYSA-N 450.879 1.145 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(C)=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9637040 DWFUJLNDNATWOD-POHUPDAJSA-N 466.439 1.351 0 40 JDAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 9670725 MWTZHWVUJQBLPH-IBGZPJMESA-N 451.321 1.875 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 9806534 YCDIGEFUMHYCTL-KRWDZBQOSA-N 465.959 1.934 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)cc1OC 10390357 NIBABOUMANQAMC-UHFFFAOYSA-N 471.539 1.490 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1 12519619 RKRFGHJXFOKNCR-UHFFFAOYSA-N 455.540 1.421 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)[C@@H]1CCS(=O)(=O)C1 12786429 LTHHXIQUDAAAJT-DLBZAZTESA-N 463.556 1.754 0 40 JDAB CNC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c2ccccc2O1 12934333 GLGSTRWZMXCHOR-BEFAXECRSA-N 468.535 1.388 0 40 JDAB NC(=O)c1ccc(NC(=O)Cn2c(=O)c(Br)c(N)n(Cc3ccccc3)c2=O)cc1 12997378 YOBCMVYYCSSVPI-UHFFFAOYSA-N 472.299 1.141 0 40 JDAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 14291863 FCFFJKKVVRYHGD-UHFFFAOYSA-N 464.540 1.706 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 16146813 UQMWHAVIIRZPEL-UHFFFAOYSA-N 487.625 1.831 0 40 JDAB O=C1c2ccccc2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 16522578 VHNXTBHTNCDMNQ-UHFFFAOYSA-N 457.508 1.060 0 40 JDAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20245695 ZIHPHAINTSVREM-UHFFFAOYSA-N 460.556 1.616 0 40 JDAB COC(=O)[C@@H]1SC[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)CC(=O)N21 20385602 GZUPUCRLNRXLLD-YGRLFVJLSA-N 452.842 1.451 0 40 JDAB O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20459787 OPDHJYBLORVFPC-UHFFFAOYSA-N 488.448 1.829 0 40 JDAB COc1cc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)cc(OC)c1 20464828 XTCIFKPCHBMUOK-NAVOZUGXSA-N 486.569 1.137 0 40 JDAB biogenic,in-vitro O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 22772741 LCQFLDSTRJCPBE-UHFFFAOYSA-N 492.623 1.614 0 40 JDAB CCN(C(=O)COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 23483732 SYEZAAAXBWVPEA-PKOBYXMFSA-N 486.612 1.117 0 40 JDAB CCCn1c(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)nc2c(C)nn(C)c2c1=O 28557045 RDTQIWMVDOHKBU-UHFFFAOYSA-N 484.557 1.837 0 40 JDAB CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@@H]1CCS(=O)(=O)C1 31610381 MEWOPNPVNLCXQE-HXUWFJFHSA-N 495.598 1.596 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCc1nnc3n1CCCCC3)n2C 32872055 PSVUALVSACYKIE-UHFFFAOYSA-N 473.603 1.433 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCc3nc(NC(=O)[C@@H]4CCCO4)sc3C2)cc1 77192028 KLYGUNSLZDAQKN-INIZCTEOSA-N 464.569 1.709 0 40 JDAB COCCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(S(N)(=O)=O)ccc21 100872956 JLOSCQLJYUSYLF-XDOYNYLZSA-N 459.505 1.844 0 40 JDAB CCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 101452045 SELFMECKQZVAPJ-IMIIHFCZSA-N 461.518 1.979 0 40 JDAB C[C@@H](C(=O)NCCO)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222782094 WXFOQYAHKKZBKM-KRWDZBQOSA-N 482.002 1.627 0 40 JDAB COC(=O)c1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1C 224493133 LTNVRCCNFWLJLM-UHFFFAOYSA-N 498.579 1.160 0 40 JDAB NC(=O)C1CCN(CC(=O)N2CCCC[C@@H]2C2CCN(C(=O)COc3ccccc3)CC2)CC1 257286573 PMBOSQYYLZEYTG-HSZRJFAPSA-N 470.614 1.882 0 40 JDAB NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 257290875 QERLBRDEZKDJAG-QFIPXVFZSA-N 471.989 1.787 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCCCO)c2ccccc2)cc1 260722796 SWOOZAJKXBYABO-QFIPXVFZSA-N 477.583 1.155 0 40 JDAB COCCn1cnc2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(O)cc4)C3)cc2c1=O 524735377 YQOYPZYUXOGWTG-QGZVFWFLSA-N 450.495 1.778 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)[C@](NC(=O)c1cccc(C(F)(F)F)c1)(C(F)(F)F)C(=O)N2 2377681 HGWKMQUVTKFPCB-OAHLLOKOSA-N 450.295 1.243 0 40 JDAB COCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc(C(N)=O)c1C 3431609 HEOMOZOXLLHEFR-UHFFFAOYSA-N 476.540 1.665 0 40 JDAB COC[C@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c1C 9389445 AJRZOHCLPXGKFS-NPMXOYFQSA-N 465.514 1.938 0 40 JDAB COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c1C 9389448 AJRZOHCLPXGKFS-IQMFZBJNSA-N 465.514 1.938 0 40 JDAB CCOC(=O)C1CCN(C(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 9409866 DQEPOUQKXGUBJD-UHFFFAOYSA-N 479.599 1.395 0 40 JDAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccc2c(c1)OCO2 9519762 OKULPSPHEKMUGN-UHFFFAOYSA-N 485.518 1.641 0 40 JDAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)[nH]c2c1 9589643 FZZVZMNNQWRULP-UHFFFAOYSA-N 479.537 1.781 0 40 JDAB CN(C)CCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739454 NRHMOFWZMNRANQ-UHFFFAOYSA-N 450.586 1.896 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](n2cc(CO)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 12364546 XBMWOIYVVHTYGQ-XZCBWCRCSA-N 477.466 1.389 0 40 JDAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 12780923 PEROWTPJZKZEQQ-FQEVSTJZSA-N 499.655 1.468 0 40 JDAB O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)NC(=O)c1ccc(Cl)cc1 13130079 QHWYQNOUNJIYAS-UHFFFAOYSA-N 489.731 1.881 0 40 JDAB COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)cc1 13151056 DKDKJDBKUYPHBI-UHFFFAOYSA-N 471.535 1.912 0 40 JDAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NC[C@@H]1CCCO1 13501960 RMPQWTZFWQWWHS-INIZCTEOSA-N 474.539 1.961 0 40 JDAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@@H](O)c1ccccc1 13718539 ARWMZNMMCWFBGZ-RKOYOZNISA-N 491.585 1.876 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1 14870467 OMXXCQFGLKCGPV-OAHLLOKOSA-N 476.507 1.969 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2c1 22318686 FMZUSPSDLPSDCA-OAHLLOKOSA-N 489.554 1.539 0 40 JDAB CCOC(=O)C1=C(CN2CCN([C@H](C)C(=O)NC3CC3)CC2)NC(=O)N[C@@H]1c1ccccc1 28752158 QPFHLIPQWZWQAY-IIBYNOLFSA-N 455.559 1.142 0 40 JDAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 31600135 DWFYIVAJBYKUTP-LJQANCHMSA-N 477.608 1.620 0 40 JDAB O=C(CN1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1ccccc1Cl 35362784 GMXZDCJIDZUBCV-UHFFFAOYSA-N 461.950 1.677 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1 101391496 RYBMSGIWMOKXAT-FZONSQQESA-N 457.435 1.553 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 103025373 XWTVDCXVCGBENU-CFUNFGEESA-N 457.483 1.929 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ncn[nH]3)CC2)cc1C 222578766 XTIRVAJFDBZJRP-UHFFFAOYSA-N 453.590 1.821 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223990408 DDKHDVOWMZRKJT-MRXNPFEDSA-N 491.566 1.743 0 40 JDAB CCCC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cc2NC1=O 252492341 MJNGOUFRQMIHEB-MOPGFXCFSA-N 451.545 1.588 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)nc(O)nc3O)c(=O)n2[C@@H]1c1ccc(C)cc1 408832151 RJENPFHAGOGLIM-IHWMJMDHSA-N 468.491 1.014 0 40 JDAB Cc1cnc(CNC(=O)[C@@H]2CN(Cc3ccnc(N4CCOCC4)c3)CC23CCOCC3)nc1 585101817 CKTRPSSSLKRMDH-NRFANRHFSA-N 466.586 1.562 0 40 JDAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1=O 614383214 JUSUVYSAUDQKRQ-IBGZPJMESA-N 484.402 1.624 0 40 JDAB O=C(/C=C/c1ccco1)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 643586594 VJSDGMQKYMBUDH-GKCYVWGRSA-N 490.528 1.296 0 40 JDAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4)ccc3OC[C@@H]2C1 1772594832 YZJJVGPGYNQWIL-FQEVSTJZSA-N 496.593 1.805 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 3365186 MIOTWJJMMCLXSY-UZYOAWRESA-N 492.941 1.746 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1ccc2c(c1)OCO2 8879799 YCZKNRKZZKORSF-MRXNPFEDSA-N 461.540 1.895 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 12080797 WAOOMEIQOZUHNQ-SFHVURJKSA-N 451.932 1.428 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 12610138 VQTYSRCSVTZGLX-APWZRJJASA-N 490.582 1.713 0 40 JDAB O=C(c1c[nH]c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12974963 ZQTYDXKRMNXENA-UHFFFAOYSA-N 469.519 1.836 0 40 JDAB CCCCOC(=O)c1ccc(NC(=O)Cn2c(=O)c(N3CCOCC3)c(N)n(CCC)c2=O)cc1 15554160 CBVRVEKDDNIZBS-UHFFFAOYSA-N 487.557 1.434 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O 15998895 XFMFHVKAVKURQZ-FRQCXROJSA-N 467.588 1.516 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 16032918 KFXHRMAUVDSABR-KKSJDHSTSA-N 460.534 1.478 0 40 JDAB biogenic COc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1Cl 22852650 NOUKNJDRJWCFAK-UHFFFAOYSA-N 472.933 1.441 0 40 JDAB COc1ccccc1CNC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 32957329 BZOICCSBASAQBH-IBGZPJMESA-N 470.522 1.963 0 40 JDAB O=C(O)[C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)OCCc1ccccn1)[C@@H](C(=O)O)[C@H]2C(=O)OCCc1ccccn1 35073304 FMMVGFZISSYBQW-BPIQYHPVSA-N 494.500 1.798 0 40 JDAB Cc1ccccc1Cn1ccc(NC(=O)[C@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)n1 57730590 MVVDQEBPAONHAU-RBUKOAKNSA-N 457.560 1.500 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccccc1O 101174894 PJLYTVQEDZKMFE-QYBAWWPUSA-N 458.517 1.700 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225484320 IHGIZAGEDYQGFU-CYBMUJFWSA-N 494.367 1.757 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 409312687 GOGUJXOURZHXDE-UHFFFAOYSA-N 480.495 1.682 0 40 JDAB Cn1ccnc1[C@]1(CNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)NC1=O 1616035012 JSZWBPHLOKTTCM-MDXFKHNXSA-N 450.337 1.305 0 40 JDAB COc1ccc(CN(CC(=O)NC[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 4388830 AFBBDNYOMCRJQV-NRFANRHFSA-N 489.594 1.606 0 40 JDAB CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)C1=O 9127529 SDLFUBIEQNSJRV-UHFFFAOYSA-N 476.530 1.850 0 40 JDAB CN(C)C(=O)CN1C(=S)N(c2ccc(Br)cc2F)[C@@H]2CS(=O)(=O)C[C@@H]21 9418670 XTFMPBAXXIUEQY-QWHCGFSZSA-N 450.355 1.249 0 40 JDAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9835438 QFMCMLTYDWNKHN-OPAMFIHVSA-N 477.489 1.952 0 40 JDAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)N1CCNC1=O 9950103 IVNYUPXRWRUOGR-UHFFFAOYSA-N 460.512 1.464 0 40 JDAB O=S(=O)(CCn1cnc2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 10514176 UPGSIEMTZJFLCK-UHFFFAOYSA-N 464.569 1.177 0 40 JDAB CCCCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12921116 NOALDGKYUJNSFS-WAIKUNEKSA-N 471.583 1.754 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c[nH]1 12967945 WEHGZFKBISTPCM-UHFFFAOYSA-N 457.464 1.881 0 40 JDAB CCOCCCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 13084676 UQNNXTRIIJZUAO-UHFFFAOYSA-N 467.617 1.902 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1 13115098 UMMGZQGFKIFQMW-OLZOCXBDSA-N 450.542 1.903 0 40 JDAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 13163643 IWYFQXDFDZLCJY-UHFFFAOYSA-N 453.451 1.751 0 40 JDAB Cn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1[C@@H]1CCS(=O)(=O)C1 14702771 JOVNJPQHISLXKD-CQSZACIVSA-N 453.565 1.297 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 14824080 XCYCLPZLKSGVAX-UHFFFAOYSA-N 462.480 1.533 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1 15884117 IHNAHMKMUJNARS-UHFFFAOYSA-N 492.565 1.988 0 40 JDAB Cc1ccc(S(=O)(=O)NC(=O)NCCCN(C)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 16310176 RBLYXCDRPDUVJL-UHFFFAOYSA-N 482.584 1.712 0 40 JDAB CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 19961755 MDJYHDPDKXPKGG-QHCPKHFHSA-N 479.581 1.772 0 40 JDAB COc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)cc1 20111571 NYFNBXHGOMMVSX-GOSISDBHSA-N 453.451 1.555 0 40 JDAB biogenic CCOc1cc2c(cc1CNC(=O)CCc1c(C)nc(N3CCOCC3)[nH]c1=O)O[C@H](C)C2 21404219 RVXSDBOVCIGIIN-OAHLLOKOSA-N 456.543 1.886 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23866387 VYWVFPMMIQWNAT-UHFFFAOYSA-N 471.579 1.600 0 40 JDAB O=C(O)c1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)OCCCO2 23955832 YSLWMQZWVRWDLS-UHFFFAOYSA-N 498.535 1.368 0 40 JDAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(C)c1 25405431 BCURSQJRANHBBQ-JOCHJYFZSA-N 480.565 1.651 0 40 JDAB CC1(C)O[C@H]2C[C@H](O1)[C@]1(CO)[C@H]3[C@H](O)C[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@]1(O)C2 123315809 NLEDTDHSTUAHAH-YWYBNGAJSA-N 478.582 1.432 0 40 JDAB C[C@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)C(=O)N1CCOCC1 408609384 STVBRHZZLQLMOY-IBGZPJMESA-N 459.568 1.824 0 40 JDAB CCCCCC[C@@H]1CC[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2[nH]c(C)c(OC)c(=O)c21 1772591127 HONVVERXJQCANR-MBHYNZQBSA-N 455.548 1.397 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccnc1Cl 3295467 UVYFDDCNDSGMLI-ZUZCIYMTSA-N 462.311 1.598 0 40 JDAB CCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@@H]1CCS(=O)(=O)C1 8883525 SXKVWDORKWGXQF-QGZVFWFLSA-N 486.546 1.795 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3ccccc3Cl)nc2n(C)c1=O 8899190 MXBKXLGPXWWWLB-LBPRGKRZSA-N 475.958 1.735 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 9314503 DPHQWTIUKDPNRH-AUUYWEPGSA-N 455.939 1.856 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCCN1C(=O)c2ccccc2C1=O 9465177 QYAKTRZOIWAKIT-HXUWFJFHSA-N 488.518 1.600 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCc1ccccc1Cl 9577712 FTYHYPIDOKUWGA-IBGZPJMESA-N 483.949 1.957 0 40 JDAB Cc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9631781 DUSCPBRODJAWAN-UHFFFAOYSA-N 474.568 1.722 0 40 JDAB COC(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(C(=O)OC)c1 9767888 FWFUVTGMGWFLSD-UHFFFAOYSA-N 467.434 1.611 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C 10069899 QRPNFOIOEWGBIR-AWEZNQCLSA-N 494.522 1.672 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)ccc1OC 10793934 GYLMMGRVOOBSLP-GFCCVEGCSA-N 452.485 1.763 0 40 JDAB NC(=O)N[C@@H](CC(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccc(Cl)cc1 12550783 VXEPKWHIMJLJKO-HNNXBMFYSA-N 454.892 1.269 0 40 JDAB O=c1cc(CN2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)nc2sccn12 12676696 RQOUPPXJQBFJFE-UHFFFAOYSA-N 460.585 1.258 0 40 JDAB CN(C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)[C@H]1CCS(=O)(=O)C1 12805803 PLZHBJYZHUFYES-ROUUACIJSA-N 492.623 1.758 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 12924154 GIEAYAAMABIXFY-OAHLLOKOSA-N 457.599 1.155 0 40 JDAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc3c(c2)OCO3)no1 13505905 CLXWBWFYVAASHC-MRXNPFEDSA-N 458.471 1.759 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCN1C(=O)COc2ccccc21 14228380 BCCGPIKKUBQPJU-KRWDZBQOSA-N 460.556 1.634 0 40 JDAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 20032987 HRMPGXBLPMFLOY-UHFFFAOYSA-N 453.586 1.660 0 40 JDAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(OC)c(OC)c2)N2CCN(C)CC2)cc1 22795578 ISUSMSMJSJTUBV-FQEVSTJZSA-N 456.543 1.756 0 40 JDAB O=C(c1cc(S(=O)(=O)N2CCCC2)c[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 23039722 MVHAOZKPXXORSV-UHFFFAOYSA-N 493.032 1.661 0 40 JDAB C[C@H]1CN(C(=O)[C@H](C)OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1 24988174 FKVJFKLEZVESKB-DFGXFYAUSA-N 482.555 1.178 0 40 JDAB CN(C)[C@@H](CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)c1cccs1 25573203 JJBPECNIFWSAKJ-IBGZPJMESA-N 490.607 1.643 0 40 JDAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 33724806 RPGOHIVIBKJESE-UHFFFAOYSA-N 455.558 1.594 0 40 JDAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 36386797 FHPVXVAFLUINRA-YADARESESA-N 480.565 1.834 0 40 JDAB Cn1c([C@@H]2CCCCN2C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)nc2ccccc21 40156259 RETZDNYZTINMLL-BEFAXECRSA-N 457.556 1.792 0 40 JDAB CCC(COC(=O)CCN1C[C@@H]1C)(COC(=O)CCN1C[C@H]1C)OC(=O)CCN1C[C@@H]1C 100050802 OEOQTSUNXODXQL-VBYQFZSKSA-N 453.580 1.047 0 40 JDAB Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)c1 100230328 BPWSRYVGIDEEAK-HXUWFJFHSA-N 459.384 1.428 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@H]3C2=O)cc1 101372499 REXNQECAGLTLRP-RKVPGOIHSA-N 465.487 1.533 0 40 JDAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224074871 XJXVDIFSSICDSH-QGZVFWFLSA-N 475.567 1.777 0 40 JDAB CC(=O)NCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257256538 KLXACRXZWDXTQB-UHFFFAOYSA-N 451.951 1.713 0 40 JDAB CC(=O)N1CCC(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)CC1 643558824 GEMSJRZDCUWISZ-MRXNPFEDSA-N 493.004 1.834 0 40 JDAB CC(C)c1ccc2c(c1)OCCC1(CCN(C)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O 1548891317 ZNQDCQUSENHSQD-MSOLQXFVSA-N 451.589 1.297 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccccc2OC)cc1 784421 ZBVGIIZBSGMRPF-UHFFFAOYSA-N 461.540 1.623 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 927881 HTDPVMVYLTYAIJ-UHFFFAOYSA-N 452.471 1.882 0 40 JDAB COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC 2124004 YHRKPNJHVKKMIB-QZTJIDSGSA-N 469.538 1.916 0 40 JDAB biogenic CCOC(=O)CN(C(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 8825712 QCRBBZHKZIVKEM-AWEZNQCLSA-N 456.426 1.950 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(CCC(C)C)C3=O)CC2)c(C)c1 8885834 YKLOCAZFZHODPS-QHCPKHFHSA-N 478.615 1.883 0 40 JDAB COc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccs1 9666152 BZIYIMWTJQQQDU-UHFFFAOYSA-N 484.563 1.959 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 9764176 CSFMRSAXHHVVPI-JOCHJYFZSA-N 499.520 1.933 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1CCN1CCCCC1 10271978 IIEQNYJSDGZNQP-UHFFFAOYSA-N 455.607 1.738 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1OC 11904766 FRUDJZSUUOVBAB-UHFFFAOYSA-N 482.580 1.908 0 40 JDAB C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)C1 12289096 RBUDXNXLESLDQU-GOEBONIOSA-N 461.950 1.763 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)NC(=O)N[C@@H]1CC 12768856 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JDAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)cc1 36443472 DTZPRZLEBUXBEX-UHFFFAOYSA-N 486.594 1.923 0 40 JDAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1 36576458 MNDQFBCCTBLITN-LMDPOFIKSA-N 458.584 1.987 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCC(NC(=O)c2ccncc2)CC1 40135059 DTBZUQPKMRBYDP-OAQYLSRUSA-N 456.568 1.579 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@@H]2CS[C@@]3(C)CSCC(=O)N23)CC1 40149036 KLGXMWIXWPHOCL-JTSKRJEESA-N 462.641 1.793 0 40 JDAB COc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c(OC)c1OC 44899905 UOFTWUTXQOAPHI-UHFFFAOYSA-N 455.508 1.781 0 40 JDAB CC1=NN(CCN2CCN(c3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 56979790 UEAGSNQCQYTUHG-KRWDZBQOSA-N 450.547 1.013 0 40 JDAB CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 62459673 JPVDSMYVIWDHGF-QGZVFWFLSA-N 488.676 1.987 0 40 JDAB CCOc1ccc(NC(=O)c2cnc(N3CCN(CC(=O)N4CCCCC4)CC3)nc2N)cc1 71772245 ZMFHWTYFIDCKSY-UHFFFAOYSA-N 467.574 1.844 0 40 JDAB O=C(CN1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1)N1CCOCC1 96316486 KHTQZVMGCUDZGA-HSZRJFAPSA-N 464.566 1.630 0 40 JDAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223042049 TVCNYXHCEZBARS-QFIPXVFZSA-N 475.611 1.671 0 40 JDAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 223856587 YXKRJCXQZFJYRT-HNNXBMFYSA-N 482.580 1.895 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1 408598038 ZBBHYJDPXWTZJP-GFCCVEGCSA-N 482.511 1.813 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408668060 USXZJJYNCJJUFW-IQUZMVKNSA-N 453.495 1.958 0 40 JDAB COc1ccc(C(=O)CN(C)[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1OC 575424590 UFAUTWXDYNLVRX-NEPJUHHUSA-N 487.789 1.470 0 40 JDAB O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCC1 859446 VIAOZVFABCJJPC-QFIPXVFZSA-N 452.507 1.786 0 40 JDAB O=C(Nc1ccc(C2=NCCN2)cc1)c1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ncn1 1699060 UTDIEMQVLSPEOL-UHFFFAOYSA-N 454.494 1.681 0 40 JDAB CC12CN(S(=O)(=O)c3ccccc3)CC(C)(CN(S(=O)(=O)c3ccccc3)C1)C2O 2374661 PWHZNZFMILBUQO-UHFFFAOYSA-N 450.582 1.769 0 40 JDAB O=C(COC(=O)CSc1nnc(-c2ccc(F)cc2)o1)NC(=O)[C@@H]1COc2ccccc2O1 2624794 CUNANTBMQWBKBH-INIZCTEOSA-N 473.438 1.994 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)C2=O 3327799 ZHHXPOXDBBBKIB-BTYIYWSLSA-N 464.544 1.147 0 40 JDAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9128250 UURGKOGDAXRYFR-UHFFFAOYSA-N 485.518 1.639 0 40 JDAB CNS(=O)(=O)c1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccccc2SC)cc1 9467337 RXQFZIUVRQVLDT-UHFFFAOYSA-N 464.569 1.144 0 40 JDAB O=C(COc1ccc(-c2nnco2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9513748 KZUTUKUDOHNYMM-UHFFFAOYSA-N 458.496 1.453 0 40 JDAB CCOC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)sc(C(=O)OCCOC)c1C 9539774 XMJHXLIYKIFEPC-UHFFFAOYSA-N 455.533 1.172 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1 9575888 WBBGFRYMKXFQIY-UHFFFAOYSA-N 494.577 1.876 0 40 JDAB NC(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 9613285 LVPZHIPKLRCQPX-UHFFFAOYSA-N 451.526 1.430 0 40 JDAB O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9779886 LCLYQKUQYQFJPJ-QHHAFSJGSA-N 472.519 1.775 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O 13040522 NHLBUBQONQZXOX-UHFFFAOYSA-N 482.518 1.573 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(C(=O)C(C)C)CC3)CC2=O)cc1 16695639 WDOMPJKAAITACE-GOSISDBHSA-N 478.615 1.397 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20032506 PMTLCAJZIARBLR-UHFFFAOYSA-N 495.623 1.855 0 40 JDAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 23269792 JCBVIKLDRQNRLG-AWEZNQCLSA-N 477.568 1.237 0 40 JDAB C#C[C@]1(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 31291933 SQQXJBRONRGLRT-LPVANVSSSA-N 472.534 1.529 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CC2)cc1OC 39984218 GCKHMPXQPIGTSG-UHFFFAOYSA-N 495.941 1.798 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@@H]3C2=O)c1 101410762 KVEPHZKIDCJWCD-BQFCYCMXSA-N 466.471 1.960 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)cc2)cc1 222697703 VCRISJHPPQCEIL-UHFFFAOYSA-N 463.541 1.901 0 40 JDAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCCSc1ncn[nH]1 222776003 OOKVDOFJKWHSBD-UHFFFAOYSA-N 461.569 1.879 0 40 JDAB Cc1ccc2c(c1)O[C@H](C(=O)NCc1cccc(CN3CCOCC3)c1)CN2S(C)(=O)=O 224740156 WXQODKGEUHCAOC-QFIPXVFZSA-N 459.568 1.671 0 40 JDAB CCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 248288202 HLCIYRCTLAERSO-RAZVHJQOSA-N 489.365 1.939 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCCCN)cc3)CC2)C[C@@H]1n1cnc2c(N)ncnc21 257291106 QFRZQJWCPGQEBG-CYFREDJKSA-N 495.584 1.524 0 40 JDAB CCN(CC(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1OC 260739980 KZDSEWGEIJLSFC-LJQANCHMSA-N 462.524 1.981 0 40 JDAB CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC 408588449 BOVQBVOOTOMJCP-NYYWCZLTSA-N 457.233 1.377 0 40 JDAB CCS(=O)(=O)N(C)C1CCN(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)CC1 518737174 KDMCLCHNECJROA-UHFFFAOYSA-N 465.620 1.545 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1 575420088 FKQTYCRYUSLGHK-OLZOCXBDSA-N 477.819 1.740 0 40 JDAB CC(C)Cc1cc(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)on1 643566617 UNZHWPOVPTXZTG-LEWJYISDSA-N 485.581 1.959 0 40 JDAB CN(C)CCC(=O)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643580767 QHZVBMFPRFWODT-XZOQPEGZSA-N 490.645 1.283 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)c1cn(C)cn1)CC2 1549167896 RXNALKUKXPEVHZ-NRFANRHFSA-N 485.610 1.824 0 40 JDAB Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4cccc(N(C)C)c4)CO[C@H]23)cc1 3842024 ZZUNSVPDXBREEQ-UWHLTILDSA-N 450.499 1.977 0 40 JDAB biogenic,in-vitro CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 4058003 GSBQTPRMYPOLSO-UHFFFAOYSA-N 467.588 1.627 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc(Br)ccc2O)C1=O 8883423 REHABHFJBBHOET-LJQANCHMSA-N 462.256 1.810 0 40 JDAB CCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1 9411684 WIFQECUNPMGJJC-UHFFFAOYSA-N 467.573 1.361 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1 9510034 CDYQRIFPGYIXDK-UHFFFAOYSA-N 471.532 1.349 0 40 JDAB CN(C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@H]1CCS(=O)(=O)C1 12541771 GFNDFMZKYJWWLJ-INIZCTEOSA-N 456.476 1.290 0 40 JDAB COCCN(C(=O)COC(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12999952 JCUWPMXFNNXTOZ-UHFFFAOYSA-N 498.561 1.554 0 40 JDAB O=C(c1ccco1)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)CC1 13371976 XQZPEXVDRSCEIL-WMZOPIPTSA-N 472.972 1.330 0 40 JDAB O=C(Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21)NCCc1ccccc1 13607819 OKQIXISFIKAQJE-UHFFFAOYSA-N 454.552 1.596 0 40 JDAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 14271801 UYCUJFQXDRPISK-UHFFFAOYSA-N 462.597 1.969 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1C 16044050 FGVXJGJRLWGYAO-UHFFFAOYSA-N 494.639 1.499 0 40 JDAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 19317233 ZWJNYFYCAOEWNR-HNNXBMFYSA-N 455.993 1.549 0 40 JDAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 21331922 ZJMDVPISKVVLIM-OAHLLOKOSA-N 460.508 1.647 0 40 JDAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)cc1 21444892 QHFRJFNERBKQIQ-UHFFFAOYSA-N 473.580 1.869 0 40 JDAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 21557611 RHXQJCXQFXDHBY-QHCPKHFHSA-N 473.595 1.707 0 40 JDAB CN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21946167 GCBCFBZGZVMWHJ-UHFFFAOYSA-N 477.271 1.342 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 25055046 AJHWBNDVRSVLNE-AEFFLSMTSA-N 489.550 1.483 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C(C)C)o1 32883623 FBWNFZWRWOHTQT-UHFFFAOYSA-N 456.546 1.953 0 40 JDAB O=C(CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1)N1CCCC1 35338728 FRYVYVOEQBUYLW-UHFFFAOYSA-N 483.034 1.895 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 36447663 KBUMLERCESMOOX-GOSISDBHSA-N 497.664 1.270 0 40 JDAB CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC 67286484 FZJZLKXMNLOOLG-QGZVFWFLSA-N 451.545 1.932 0 40 JDAB COc1ccc([C@H](CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)N2CCOCC2)cc1 83937931 FHAIUFAWMNBIPP-XWUOBKMESA-N 462.616 1.911 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 95115752 XIORALMPLAEYAS-XHOYROJHSA-N 467.909 1.934 0 40 JDAB COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]2(OC)C=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@@]2(C)O5 96316383 NHEHAUZKRQWRCC-MARAXCKLSA-N 469.534 1.878 0 40 JDAB biogenic,in-vitro CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 96617493 CXBGOBGJHGGWIE-YHGKRWFNSA-N 456.539 1.641 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 105376986 HAZDICSIAPABTK-KXDKRWLWSA-N 469.925 1.958 0 40 JDAB biogenic CCCC[Sn](CCCC)(OC(=O)[C@@H]1CCC(=O)N1)OC(=O)[C@@H]1CCC(=O)N1 195998386 MPDSKQBYIDMGJJ-MINUCSRNSA-L 489.157 1.672 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)c(Cl)c1 222835470 CXPDLNHGHNLTEM-IBGZPJMESA-N 498.941 1.611 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222853528 LLKAFWSCESGFOX-QGZVFWFLSA-N 493.557 1.389 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCCN)cc3)CC2)OC[C@@H]1n1cc(F)c(O)nc1=O 257226854 FMLJOKYMNYNKSK-CVDCTZTESA-N 490.532 1.203 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)c1 408651845 FJGVIDKQJREMKW-INIZCTEOSA-N 455.467 1.687 0 40 JDAB COc1cc(CNC[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585273674 REYFFRMAONEAPN-XMMPIXPASA-N 457.575 1.317 0 40 JDAB Cc1cccc(CN2CCO[C@H](CNC(=O)N3CCCC[C@H]3CCNS(C)(=O)=O)C2)c1 1675302468 KLBSMFAKFSTNNN-LEWJYISDSA-N 452.621 1.699 0 40 JDAB CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1cccc(Cl)c1)O2 1399635 ALEYPOHUUFEQHN-GOSISDBHSA-N 472.972 1.977 0 40 JDAB COc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12 9128045 ZKSLGBPCJFCWBL-UHFFFAOYSA-N 451.508 1.993 0 40 JDAB O=C([C@H]1CC(=O)N(C2CCCC2)C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9223609 BVPFFUFIDYKCHF-KRWDZBQOSA-N 477.583 1.472 0 40 JDAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 9356300 RDKUZTRLYGXOPY-UHFFFAOYSA-N 460.494 1.311 0 40 JDAB CCc1nnc(NC(=O)CSc2nc(C3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1 9517450 FCVICFOJUXKMMQ-UHFFFAOYSA-N 461.573 1.830 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9600356 IAIBLHRJLQCAAU-FQEVSTJZSA-N 459.568 1.700 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCn3[nH]c(=O)c4ccccc4c3=O)CC2)cc1 9712044 FQMYCDKRPYDOFH-UHFFFAOYSA-N 470.551 1.312 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCCCn1c(=O)[nH]c2ccccc21 11400007 XHYJLBUWULBVKR-UHFFFAOYSA-N 459.524 1.906 0 40 JDAB COC(=O)[C@]1(C(F)(F)F)N=C2Sc3cc(S(C)(=O)=O)ccc3N2C(N2CCOCC2)=N1 12417429 COTUHAPXBDCCQL-MRXNPFEDSA-N 478.474 1.492 0 40 JDAB CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 12751921 JIABLDSVELCLEK-MRXNPFEDSA-N 471.023 1.845 0 40 JDAB COCCCN1C(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)cc2C1=O 12846013 BIIXTLTWDHGOLY-UHFFFAOYSA-N 475.523 1.830 0 40 JDAB CCOC(=O)c1sc2ncn(CC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1C 12918169 OLRWCJUEBYQDRI-AWEZNQCLSA-N 493.563 1.752 0 40 JDAB CCOC(=O)[C@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 13408082 KNYADTGOIGPKBV-KYQOMENCSA-N 489.365 1.939 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13509168 QGABRQPGBBNHRX-GBXCKJPGSA-N 481.553 1.951 0 40 JDAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C2=O 14014776 MDEIVNJYNBEWER-LHSJRXKWSA-N 450.561 1.130 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 16025234 KLZCNRCJNIYBSI-HVXQRZLOSA-N 465.506 1.048 0 40 JDAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1 19961892 FJKAOCHTMWKOGV-HSZRJFAPSA-N 481.572 1.866 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1ccc(Cl)cc1 20676583 FDTRAYKKCRZTMW-NRFANRHFSA-N 487.963 1.957 0 40 JDAB COc1ccc([C@@H](CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)N2CCOCC2)cc1 29993607 RTRUUQXFDZKULW-JOCHJYFZSA-N 461.584 1.862 0 40 JDAB Cc1ccc(-c2cc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325722 VJUQNKNRKCPLQC-ZWKOTPCHSA-N 465.597 1.786 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 95115757 FWEUDIBXLLHASB-SRCYTUNASA-N 475.501 1.483 0 40 JDAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223255237 ZFKZZKBHQJRGSV-JOCHJYFZSA-N 491.610 1.289 0 40 JDAB N=c1ccn([C@@H]2C[C@H]3O[Sn](c4ccccc4)(c4ccccc4)OC[C@@H]3O2)c(O)n1 263608035 SRQXVBQFNVDTGW-NUYFKHKFSA-N 498.127 1.028 0 40 JDAB O[C@H]1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@]1(O)COc1cccc(F)c1 585281535 KXRUSHSCYHUEQU-DQEYMECFSA-N 460.546 1.913 0 40 JDAB O=C(Cn1ccccc1=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555855 HUORGPGUHMUNGY-GJZUVCINSA-N 458.518 1.667 0 40 JDAB CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)NCC(C)C)=C(C)CS[C@H]12 2784463 LUXCYVQDBQAZHO-KZULUSFZSA-N 470.393 1.725 0 40 JDAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)c1 8907638 IQWAJCQMJFQFHO-CJNGLKHVSA-N 491.595 1.926 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N1c3ccccc3NC(=O)C1(C)C)C2=O 9120479 HOCXGOBTOIEXIU-PSLXWICFSA-N 456.499 1.794 0 40 JDAB CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)OC3)CC1 9186444 MATYHHOOGKHIHB-UHFFFAOYSA-N 453.517 1.625 0 40 JDAB CN(CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)S(=O)(=O)c1cccs1 9496992 RFJQLBIZHLDKGZ-UHFFFAOYSA-N 484.559 1.895 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9577825 VMDPFSQSVQLXEU-HXUWFJFHSA-N 463.531 1.612 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 10027809 OTRLXGDVZFIPBC-HSZRJFAPSA-N 499.589 1.986 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)COc3cccc4ccccc34)CC2)cc1C(N)=O 12775303 CQZAKUPGCMHYKB-UHFFFAOYSA-N 456.524 1.189 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)NCc1ccccc1 12777967 VUCMFQKFWJOYIS-UHFFFAOYSA-N 450.948 1.672 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 12794215 XEQINVSDGKKSHI-QFIPXVFZSA-N 498.605 1.625 0 40 JDAB NC(=O)N[C@H](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl 12794677 CORVWYCNIGBRKI-LJQANCHMSA-N 480.974 1.777 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 13028761 PXAUITGFFCCNGQ-HSZRJFAPSA-N 454.552 1.976 0 40 JDAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc2ccccc12 13042285 JHUPZJOFCWOSNE-UHFFFAOYSA-N 456.524 1.591 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 13640075 ISJQGYYVTLCVDZ-SFTDATJTSA-N 497.552 1.636 0 40 JDAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 14201435 VDGFIKRULABIQT-STQMWFEESA-N 465.915 1.911 0 40 JDAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2c(c1)OCO2 17179633 AFAUYMLXLQPBAE-AWEZNQCLSA-N 464.569 1.866 0 40 JDAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 18018819 OYQHUQVATCAPAU-SFHVURJKSA-N 477.612 1.374 0 40 JDAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(C)(=O)=O 20493738 ONTTZSUCNFWPGD-UHFFFAOYSA-N 461.525 1.926 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(C)ccc2C)CC1 20533493 FUZDJVGQYUNEFY-UHFFFAOYSA-N 468.558 1.373 0 40 JDAB O=C1c2c(O)cc(O)cc2O[C@H](c2ccc3c(c2)O[C@H](c2ccc(O)c(CO)c2)[C@@H](CO)O3)[C@H]1O 21992919 JEBZICJXOLWKGO-HKTJVKLFSA-N 482.441 1.846 0 40 JDAB biogenic COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 22797200 MKDKDSLBYIDAHD-FQEVSTJZSA-N 454.527 1.145 0 40 JDAB NC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 23707712 PCILTARRWOTSDV-NRFANRHFSA-N 456.568 1.808 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CN3c4ccccc4C[C@H]3C)CC2)c1 24760250 FAWJWKPNLMAZHI-QGZVFWFLSA-N 459.568 1.988 0 40 JDAB O=C(CN1CCN(C(=O)NCc2cccnc2N2CCOCC2)CC1)Nc1ccc(F)cc1 26387004 BGIRTYXKJWWJHH-UHFFFAOYSA-N 456.522 1.523 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1ccccn1 32124166 SDEUCAKTBXVWOZ-QRQCRPRQSA-N 467.526 1.656 0 40 JDAB biogenic O=C(CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)CC1)N1CCCC1 35326285 LTFXAISNIGPGJO-UHFFFAOYSA-N 454.980 1.161 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)C2CC2)cc(C(=O)OC)c1 36007517 AZWCIWVNONXVBP-CEXWTWQISA-N 471.510 1.637 0 40 JDAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CC(=O)N4CCOCC4)CC3)c2c1 36357507 WCMRAMOAVRKTLG-QFIPXVFZSA-N 471.558 1.365 0 40 JDAB NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 36594857 ILWMXEKMULMRFU-RTBURBONSA-N 483.999 1.044 0 40 JDAB COc1ccc(NC(=O)[C@H]2C[C@@H](c3ccc(OC)c(OC)c3)NS(=O)(=O)N2C)cc1OC 57730384 VQASOHDRJJNYNI-JKSUJKDBSA-N 465.528 1.939 0 40 JDAB CCCn1cc(C(=O)N2CCN(C)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337632 XDFSTXKTZCEFQP-UHFFFAOYSA-N 495.049 1.845 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 102925851 WDHORHMEILYRMP-HDICACEKSA-N 465.959 1.514 0 40 JDAB 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](c5cccnc5)[C@H]34)[C@@H]2C1=O 217624721 VVLQAWVMYCIJLY-HDGBXKLZSA-N 457.533 1.778 0 40 JDAB O=S(=O)(Cc1ccccc1F)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224464222 VTGYAVUCGJSNDB-UHFFFAOYSA-N 458.533 1.345 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 247851167 ROWZHUMUOLCXDE-IDVKNYFZSA-N 457.870 1.527 0 40 JDAB CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCNC[C@H]3C(=O)NC[C@H]1O2 253405372 SEQDHTIMHDTAHS-ZJDLJICXSA-N 486.613 1.468 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c(OC)c1 408658208 QHUMKNABLXMAPE-HNNXBMFYSA-N 455.467 1.687 0 40 JDAB COc1ccc(CCN2C[C@H](C(=O)N3C[C@H]4C[C@H](C3)[C@@H]3CCCC(=O)N3C4)CC2=O)cc1OC 524730099 VWZIXYSAXLJJSS-NCYKPQTJSA-N 469.582 1.954 0 40 JDAB COc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)ccc1OCCN1CCC(C)CC1 585271227 DHXTYGFLLCARMJ-VPUSJEBWSA-N 498.624 1.539 0 40 JDAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CNS(C)(=O)=O)Cc3ccccc31)N2Cc1ccccn1 643567647 NVURJTZPLJYKOC-XZOQPEGZSA-N 499.637 1.749 0 40 JDAB COc1ccc(CNC(=O)CN(C[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1 4373123 HNAVSMCHFPTNRC-FQEVSTJZSA-N 475.567 1.298 0 40 JDAB COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c1C 9389453 AJRZOHCLPXGKFS-CMJOXMDJSA-N 465.514 1.938 0 40 JDAB COc1ccc(CC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1 9410314 KMDDZIVNDIHMSW-FQEVSTJZSA-N 471.627 1.862 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cc2n[nH]c(=O)c3ccccc23)c(=O)[nH]c1=O 9822867 VHYNRHMMKROWBF-UHFFFAOYSA-N 464.482 1.524 0 40 JDAB C[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 10249344 JYPUWISYYIIHPY-OAHLLOKOSA-N 481.586 1.818 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1 12140209 UNQXHSBATWKWMU-LJQANCHMSA-N 465.503 1.004 0 40 JDAB O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1 12376812 CBVRMAKSSIPNNK-UHFFFAOYSA-N 478.914 1.622 0 40 JDAB CCn1c(-c2nonc2N)nnc1S(=O)(=O)Cc1cc2c(cc1Br)OCO2 12413664 ZWYQELHLQACSAQ-UHFFFAOYSA-N 457.266 1.395 0 40 JDAB C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCCN(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)C1 13004278 JXBKGFKWFXTZRY-CADBVGFASA-N 450.671 1.440 0 40 JDAB COCCCN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14240591 VJUTYLTXYGNICL-LJQANCHMSA-N 478.505 1.318 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 20021128 SHBVBZUGBCANFO-HNNXBMFYSA-N 452.529 1.885 0 40 JDAB Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1CCN1CCNCC1 20816666 YEIISRRVKZIGNB-UHFFFAOYSA-N 473.940 1.204 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c(=O)n(C)c1=O 21543317 PIEVEVXCYIIQBD-GOSISDBHSA-N 463.446 1.160 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(Cc3ccsc3)CC2)c(N)n(Cc2ccccc2)c1=O 22798091 WGZWZCRBVBYYPC-UHFFFAOYSA-N 467.595 1.722 0 40 JDAB CCS(=O)(=O)Nc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1 23133917 YHHGJOWJFLQHGM-UHFFFAOYSA-N 473.598 1.461 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 23948190 VVIVYOCSYVNKDX-QHCPKHFHSA-N 470.551 1.987 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 30963414 ISLANNVSVFUNSO-PXNSSMCTSA-N 453.586 1.372 0 40 JDAB CN(CC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)[C@@H]1CCS(=O)(=O)C1 32801916 PKPUDIGLJPKCSJ-QGZVFWFLSA-N 450.586 1.704 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35361068 ZNSJKSGSZMLRQF-QHXYIEHISA-N 486.473 1.238 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)cc(C(=O)OC)c1 40388937 MJGDYCMWHKAJIQ-WBMJQRKESA-N 497.508 1.644 0 40 JDAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 96222694 ZKFZEZFLRUPBHV-DYXWJJEUSA-N 478.549 1.746 0 40 JDAB biogenic COC(=O)c1sc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(C(=O)OC)c1C 102129087 PDEGSKWFDMAPOK-BETUJISGSA-N 492.506 1.453 0 40 JDAB C[C@@]12N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n3[C@@H](c3ccccc3O1)[C@H]2C(N)=O 107913078 NHUKYKGRNVDCFL-DKKFCTODSA-N 457.458 1.773 0 40 JDAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222905080 PHOLWZRJOKZEHR-QGZVFWFLSA-N 464.563 1.644 0 40 JDAB COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2Cl)C(=O)[C@@H]2C[C@@H](O)CN23)cc1 225391569 SVDYSTMUYVGJQP-NQIIRXRSSA-N 455.942 1.907 0 40 JDAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 226061449 XOKCQOFUUDWENO-UHFFFAOYSA-N 479.624 1.759 0 40 JDAB Cc1cccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 260886151 FWFSWPGKNWTPJJ-QGZVFWFLSA-N 483.612 1.595 0 40 JDAB COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(C2)CN(S(=O)(=O)c2ccccc2)C3)c1 604382628 WCNPZHPIRBKQSJ-LJQANCHMSA-N 457.552 1.295 0 40 JDAB biogenic,in-vitro COc1ncccc1C(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CC=CC[C@H]2C1)CCN(C(C)=O)CC3 2037818668 ISNRZHPTWPOMDU-PZJWPPBQSA-N 497.596 1.132 0 40 JDAB Cc1cc(OC[C@H](N)C(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)cc1Cl 2037879855 UJKPHMBNFVHMDB-BZSNNMDCSA-N 471.982 1.717 0 40 JDAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3nnn(-c4ccccc4F)c3C)CC2)OC[C@]1(C)O 2037885172 WSAWZSPOOYNZHM-UGKGYDQZSA-N 459.522 1.708 0 40 JDAB CCOc1ccc(N2CCn3c2nn(CC(=O)NCc2ccccc2Cl)c(=O)c3=O)cc1 8849572 MERZNZJXHDOEEL-UHFFFAOYSA-N 455.902 1.925 0 40 JDAB O=C(CCNS(=O)(=O)c1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9126860 WWLOJAJMAFDFEW-UHFFFAOYSA-N 479.515 1.724 0 40 JDAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccco1 9835237 YFPFDJHOFVTBNT-SFHVURJKSA-N 463.556 1.871 0 40 JDAB CCn1c(SCC(=O)Nc2ccc(-n3cnnn3)cc2)nnc1-c1nonc1NC(C)=O 9877741 FXTXHFUZWZFEPM-UHFFFAOYSA-N 455.464 1.013 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 11904806 UFPJJSBQMZHJIV-UHFFFAOYSA-N 452.510 1.957 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 11905973 CLFJPOGRWPMHLG-UHFFFAOYSA-N 467.544 1.712 0 40 JDAB O=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)N2C1)c1ccc(F)c(Cl)c1 12530555 BPGWTBRTRWNMOJ-FCEWJHQRSA-N 450.942 1.943 0 40 JDAB biogenic,in-vitro CC(=O)N[C@H]1[C@H](OCCCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12658047 QXLOEENEEZXYQZ-GNJRFXKQSA-N 465.499 1.292 0 40 JDAB biogenic COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 13040935 YABUKMFCMSVLNR-UHFFFAOYSA-N 463.512 1.166 0 40 JDAB O=C(O)CC[C@@H](NC(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1)C(=O)O 13576870 KEWNXMBPGOQBLL-MSOLQXFVSA-N 451.435 1.628 0 40 JDAB O=C1C(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1 14253294 BKEKTAVMNHIBHE-IBGZPJMESA-N 473.551 1.888 0 40 JDAB O=C1CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc3c2N1CC3 17155289 MCKUNZZFPLJVPR-UHFFFAOYSA-N 479.555 1.356 0 40 JDAB CCN(CC(=O)NCc1cccs1)C(=O)CN1CCCN(CC(=O)NC(C)(C)C)CC1 22913441 ZJBVIMDLYRUCLX-UHFFFAOYSA-N 451.637 1.135 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)s1 23188402 BDGZZGXQWMHWEY-UHFFFAOYSA-N 472.614 1.111 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)ccc1OC 32738758 OVDKLUUZCMXQED-QGZVFWFLSA-N 494.547 1.104 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 35363853 XCDFFUTZDOEVTN-VROSSTTESA-N 490.516 1.281 0 40 JDAB biogenic CCOc1ccc(NC(=O)[C@H]2CCCN(C(=O)C(C)C)C2)cc1S(=O)(=O)N1CCOCC1 40073834 HWTJUGVWIRMJBP-KRWDZBQOSA-N 467.588 1.939 0 40 JDAB CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)NCCc3ccc(OC)c(OC)c3)=C2)c1C 57761867 QMTLUKZKTVLCJD-UHFFFAOYSA-N 461.544 1.451 0 40 JDAB O=C(COc1cccc(NC(=O)C2CC2)c1)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12 58224754 ANESKSLDMDQACV-UHFFFAOYSA-N 451.439 1.111 0 40 JDAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 71279826 SNEZUZLXUXAQJS-INIZCTEOSA-N 453.948 1.316 0 40 JDAB CCn1c(COC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 102955478 MEKWGJIJLMDCIS-XIRDDKMYSA-N 490.582 1.913 0 40 JDAB CC(C)N1C(=O)C(=O)N(CN2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O 105672837 ZCZISKGPKJSHSC-IRXDYDNUSA-N 479.578 1.371 0 40 JDAB C[C@@]12N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n3[C@@H](c3ccccc3O1)[C@@H]2C(N)=O 107913086 NHUKYKGRNVDCFL-DTEUJOSPSA-N 457.458 1.773 0 40 JDAB COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2=O)cc1 225395934 CPVMKKADVQGWNJ-RTWAWAEBSA-N 467.497 1.171 0 40 JDAB biogenic,in-vitro C[C@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)CC1 510199470 MWBKLUKBSWNOII-GCJKJVERSA-N 472.586 1.774 0 40 JDAB COCCNC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc(C)cc2)c(=O)c2ccccc21 585148579 QYVUWLQNEPWWED-UHFFFAOYSA-N 466.538 1.331 0 40 JDAB COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2ccc(OC)cc2OC)C1 1565555696 FXDDNOBGFOWAHR-HSZRJFAPSA-N 457.531 1.540 0 40 JDAB O=C(NCCC1=CCCCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 3027682 AYOURBIKXCAJBX-LJQANCHMSA-N 471.526 1.825 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2N1 3228889 HWUYCEBVDWCWPQ-UHFFFAOYSA-N 460.464 1.078 0 40 JDAB COc1ccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 4388831 AFBBDNYOMCRJQV-OAQYLSRUSA-N 489.594 1.606 0 40 JDAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1 8725431 WXGYCJJWQVHYGB-QGZVFWFLSA-N 455.515 1.595 0 40 JDAB CC(C)Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1 9517419 LXJHDXMLJBOEFJ-UHFFFAOYSA-N 471.539 1.363 0 40 JDAB COc1cc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)o2)cc(OC)c1OC 9612482 BRLYGQPULNPEAN-LBPRGKRZSA-N 457.530 1.500 0 40 JDAB O=C1NCCN(S(=O)(=O)c2ccc(F)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 9926434 FPZGTEWRNHUMNG-FQEVSTJZSA-N 460.531 1.054 0 40 JDAB COc1ccc([C@@H](CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)NC(C)=O)cc1 10229252 GEUJTSBSTYOQTL-LJQANCHMSA-N 464.544 1.400 0 40 JDAB CCOC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 13070206 QRUSFPYONAOUSC-UHFFFAOYSA-N 457.858 1.938 0 40 JDAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)cc1 13690239 SETLLDLVNYUAKN-CYBMUJFWSA-N 452.510 1.895 0 40 JDAB Cc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16021176 KLSMYDRATAATNY-NARGUJOISA-N 466.925 1.835 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)oc(C)c1C(C)=O 19299180 BBFZFJKERBPFFH-UHFFFAOYSA-N 485.449 1.815 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1Cl 20031433 FSTJQPLCADKNGY-CYBMUJFWSA-N 490.003 1.582 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 20031511 SMFUEAOGRGAQTB-MRXNPFEDSA-N 483.612 1.627 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cccc(C)c3)CC2)c1 20638828 SFWKDAIQLZLGNG-QHCPKHFHSA-N 479.581 1.481 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cnc5n(c4=O)CCS5)CC3)n2)cc1 22355977 LSWRXHRLEMXUON-UHFFFAOYSA-N 454.512 1.366 0 40 JDAB CNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 24003774 MUBLSJWXQVSOPN-UHFFFAOYSA-N 472.567 1.920 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(NC[C@@H](c3ccc(F)cc3)N3CCOCC3)nc2)CC1 25057602 VJGNMPSNWHRYOU-NRFANRHFSA-N 463.579 1.642 0 40 JDAB COc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1 25286435 DBOSVGHHVYFFHZ-HXUWFJFHSA-N 457.552 1.950 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 32893718 KSXGEENFOTUKSB-MRXNPFEDSA-N 462.547 1.712 0 40 JDAB Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1 32939983 QODFXTYEYSQZEP-UHFFFAOYSA-N 487.578 1.418 0 40 JDAB COCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(S(N)(=O)=O)ccc21 100872942 FFLIVLMGUHIQPO-LNVKXUELSA-N 488.547 1.391 0 40 JDAB CCN1C(=O)[C@@H]2[C@@H](c3cccs3)N3[C@@H]4C(=O)N(CC)C(=O)[C@H]4[C@H](c4cccs4)N3[C@@H]2C1=O 169293241 SVAQKVSUTSVFQJ-RFSXOUPVSA-N 470.576 1.885 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCCO)cc1 222944870 MEEYJOZTXFDWEI-GOSISDBHSA-N 491.610 1.452 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223232826 CGCDJJUURBTQHD-SFHVURJKSA-N 461.515 1.914 0 40 JDAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 257267055 MFTRSKCMNSWIDN-XTCWOQMQSA-N 482.541 1.481 0 40 JDAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@@H]3CS(=O)(=O)C[C@H]3O)C(=O)[C@]12C 1547208901 CVAGWHDIFFNQHS-GIYNXVAASA-N 474.491 1.332 0 40 JDAB biogenic COCCN(C(=O)/C=C/c1cc(OC)ccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3349434 DUQITMFWTUXVBO-FMIVXFBMSA-N 480.521 1.877 0 40 JDAB CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 6197330 VBTHZZUPVMTMAA-ZFWWWQNUSA-N 462.528 1.297 0 40 JDAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccnc1 9244505 ZPCFKXLNEREOAV-UHFFFAOYSA-N 458.569 1.502 0 40 JDAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CCN(c5ncccn5)CC4)C3=O)ccc2c1 9531110 OOMFGERIJFDPBX-VWLOTQADSA-N 474.521 1.754 0 40 JDAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 9642046 MOSFDWJJSGTKIV-KRWDZBQOSA-N 465.553 1.367 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@]3(CCOc4ccccc43)C1=O)CC2 9712581 AHLUVLYOXGNGFL-XMMPIXPASA-N 451.479 1.818 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nn1cnc3ccccc31)c(=O)n2Cc1ccccc1 10136157 CYNLAWFSRCQXGE-UHFFFAOYSA-N 473.493 1.174 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 12374396 GJQZIZKEJRYXQW-FQEVSTJZSA-N 487.559 1.856 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 12467424 NQRWJJDVIREUOK-KRWDZBQOSA-N 457.512 1.876 0 40 JDAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1 13102517 HHQJVXMUNDOPGL-QHCPKHFHSA-N 454.552 1.734 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cnn(Cc4ccccc4)c3)CC2)cc1 14200508 QLJYOVFTTPJZHF-IZZDOVSWSA-N 479.562 1.577 0 40 JDAB Cc1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nn1-c1ccc(F)cc1 15192268 YBDFLAZBILYXCL-UHFFFAOYSA-N 487.513 1.633 0 40 JDAB NS(=O)(=O)c1cc2c(cc1Cl)N=CN(S(=O)(=O)c1cccc3cccnc13)S2(=O)=O 16448812 NBRHFHIKGWTVBG-UHFFFAOYSA-N 486.940 1.589 0 40 JDAB COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(C)=O)cc1OCC(N)=O 16740781 ZZDRKOOXZFMKPC-TUUOSYKHSA-N 493.541 1.148 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 17169500 ASGCDKJZHZIQQM-DEOSSOPVSA-N 498.603 1.039 0 40 JDAB CSc1nc2nc(C)c(CC(=O)OCC(=O)NCC(=O)Nc3cccc(C)c3C)c(C)n2n1 19615133 SYFYKBMKWTVXHX-UHFFFAOYSA-N 470.555 1.920 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Cl)c1 19818624 YNWSXHYCSXBACL-QFIPXVFZSA-N 484.000 1.813 0 40 JDAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1 25207039 DRZYNVMIWTXDHF-ONUXSRJRSA-N 454.637 1.294 0 40 JDAB CCOC(=O)N1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)oc2=S)CC1 25426994 WNEGNENBGNKNCS-UHFFFAOYSA-N 497.599 1.625 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)o2)cc1 25681072 ASCXRMXRUCARNY-UHFFFAOYSA-N 493.567 1.975 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 32669971 MLALQQNLAOCSPV-BXUZGUMPSA-N 475.445 1.741 0 40 JDAB CCS(=O)(=O)N1CCC(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)CC1 32907637 MQUNLQJYXOQMPM-SFHVURJKSA-N 477.674 1.325 0 40 JDAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 32983290 HJWUNYUNHQQYGD-OAQYLSRUSA-N 458.536 1.670 0 40 JDAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 35279031 ALYCGGOXIWLTHG-HXUWFJFHSA-N 492.598 1.979 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1 39985513 JGDFOJPFKONGBV-SANMLTNESA-N 490.516 1.986 0 40 JDAB Cc1cc(C(=O)COC(=O)CN2C(=O)CCC2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 40159161 FUXPNANTMZCOAN-UHFFFAOYSA-N 478.505 1.767 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222603046 KCOUARIBHJSYKD-OAHLLOKOSA-N 481.546 1.772 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1 224035027 JIPPDKQKJACXHG-UHFFFAOYSA-N 450.513 1.534 0 40 JDAB COCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCO3)c2)C1 514351136 FUEYIFCHZDWHJZ-IOMROCGXSA-N 460.575 1.668 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1 575426615 WWMPXAXWPKUBCP-CQSZACIVSA-N 472.928 1.756 0 40 JDAB Cc1c(C(=O)N[C@@H]2CO[C@H](Cn3c(=O)nc(O)c4ccccc43)[C@@H](O)[C@H]2O)oc2ccccc12 1615118047 KTKMZIYJASWDIH-GEALJGNFSA-N 465.462 1.076 0 40 JDAB CCc1ccccc1O[C@H](C)C(=O)N1CCN(C(=O)c2cnc3nc(O)nc(O)c3c2)CC1 1627855312 YHKQPDYVUNDMRD-CQSZACIVSA-N 451.483 1.750 0 40 JDAB CCc1ccc(OC[C@@H](N)C(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c1 2037879728 MPUOPERPLLTCTN-FSSWDIPSSA-N 485.581 1.514 0 40 JDAB C[C@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O 2037879944 YHSMYTQPAIUVSB-ZZXMYQEDSA-N 477.945 1.357 0 40 JDAB O=C1Sc2c(S(=O)(=O)N3CCOCC3)cc(S(=O)(=O)N3CCOCC3)c3cccc1c23 8439297 PPIAMCCHAVGFEG-UHFFFAOYSA-N 484.577 1.128 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1OC 8593863 HZVHYLAYVFFLFP-UHFFFAOYSA-N 495.448 1.288 0 40 JDAB O=C(C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1 8627146 HCZQVNDKGXGMPT-SGKWCMOWSA-N 461.509 1.283 0 40 JDAB biogenic,in-vitro CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NC[C@@H]2CCCO2)c(=O)c2cc3c(cc21)OCO3 9410767 CVVIWPGONAJRLJ-YOEHRIQHSA-N 475.567 1.897 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCCC2)c1 9577788 IBSWQGPNEKRCLB-FQEVSTJZSA-N 451.589 1.996 0 40 JDAB COc1cc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)ccc1OCC(=O)N1CCOCC1 12852338 VQXGVNSHDMPQIQ-UHFFFAOYSA-N 463.437 1.580 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(CSC)o3)CC2)cc1OC 12988233 GPYQAKMDCDZEJI-UHFFFAOYSA-N 488.613 1.575 0 40 JDAB CCn1c(=O)c(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(N)n(Cc2ccccc2)c1=O 14019350 RLXYAWCYLATPBW-UHFFFAOYSA-N 451.435 1.429 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nc1 14800752 CFTFBJRKRKJYAO-UHFFFAOYSA-N 456.634 1.575 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15957799 PPCQBNMKPYVVMJ-GHCZAOPSSA-N 482.924 1.535 0 40 JDAB biogenic COc1cc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)ccc1OC(C)=O 16734520 QJXMNYSWRXRQTK-YBFXNURJSA-N 453.451 1.723 0 40 JDAB CCC(=O)Nc1cc(S(=O)(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC 20033325 WFNJXONCFMXHSN-UHFFFAOYSA-N 455.558 1.773 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1F 20464896 BXMLGMKNRMBUAZ-CLAROIROSA-N 462.497 1.398 0 40 JDAB biogenic,in-vitro COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 20611745 LMJXVWGYBDCADS-OQJFVQCTSA-N 476.533 1.498 0 40 JDAB biogenic COc1cc2ncn(CC(=O)NCCC(=O)NCCc3c[nH]c4ccccc34)c(=O)c2cc1OC 20760590 VUCVRDKHHIAVFL-UHFFFAOYSA-N 477.521 1.760 0 40 JDAB biogenic COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 22797265 AFDDBBAMGBQVJY-IBGZPJMESA-N 454.527 1.145 0 40 JDAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCN(C(=O)c2ccco2)CC1 32511015 ONAVJBGMYQFUIB-UHFFFAOYSA-N 451.449 1.800 0 40 JDAB O=C(CN1CCN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)CC1)NC1CC1 35392787 WDGJGCBHVHTYQJ-UHFFFAOYSA-N 451.552 1.548 0 40 JDAB CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@@H]1C(=O)O 35678161 BHZXIKVQEXLQCR-LHUKNYEISA-N 471.510 1.929 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)CC2)cn1 36008083 XUTAAYHOYOHTMC-UHFFFAOYSA-N 495.968 1.402 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)s1 49590087 WAQGPYHLOOTRLX-AWEZNQCLSA-N 486.597 1.994 0 40 JDAB O=C1COc2cc(S(=O)(=O)N3CSC[C@H]3C(=O)N3CCSCC3)c(Cl)cc2N1 58157392 IQQCCDOANKCYEL-LBPRGKRZSA-N 463.990 1.310 0 40 JDAB O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96114645 UOVOLCCWJJJLTL-MOPGFXCFSA-N 461.478 1.713 0 40 JDAB biogenic COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 107440552 ZYSOJQMXEAXESM-SWYAGOLHSA-N 457.533 1.478 0 40 JDAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222969070 XUIWBEFKXCXTKG-GOSISDBHSA-N 491.610 1.671 0 40 JDAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224575901 GUWCRUYWMIQTPT-IBGZPJMESA-N 473.551 1.783 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 226650594 RYBMSGIWMOKXAT-QPXQOZNCSA-N 457.435 1.553 0 40 JDAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3C(=O)COCC3=O)C2)n1 257207363 BHKYNUKFFFNXIA-INIZCTEOSA-N 471.945 1.954 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1OC 260828930 FUUTZCQULKUYLK-CQSZACIVSA-N 450.513 1.973 0 40 JDAB O=C(NCc1ccc(/C=c2\sc3n(c2=O)CCN=3)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408829507 LDRBKGISYNOYLZ-NVNXTCNLSA-N 465.318 1.527 0 40 JDAB O=C(NCc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1)C(=O)Nc1cccc(C(F)(F)F)c1 409185919 SOMUIYQFDONFPG-MHWRWJLKSA-N 478.452 1.629 0 40 JDAB CCOC(=O)c1c(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)sc2c1CCC2 1100614 DUDWJDJLTGEXCK-UHFFFAOYSA-N 465.919 1.453 0 40 JDAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCOCC4)nnc23)c1 2629548 RRHIVRRAZWADHL-UHFFFAOYSA-N 451.508 1.993 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1OC 9226373 JZTJVTDYKDRMGM-UHFFFAOYSA-N 464.540 1.706 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1 9255622 UXPBCYCZVLABKB-NSHDSACASA-N 454.455 1.345 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 9529887 YGRPAVOOXYBWFD-JKSUJKDBSA-N 452.558 1.281 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1 9576355 QIDKGECPOKHHDE-HXUWFJFHSA-N 479.986 1.861 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3Cc3cccs3)CC2)cc1 9711862 CRONSRVIDGHNFD-UHFFFAOYSA-N 478.625 1.717 0 40 JDAB CC(=O)N1C[C@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)Oc2ccccc21 12627056 XQLLWJFPOXVVND-JOCHJYFZSA-N 473.551 1.279 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1C 13690107 QUQCNWOVQYLEIG-CYBMUJFWSA-N 452.510 1.895 0 40 JDAB CCCN(C(=O)Cn1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C)[C@H]1CCS(=O)(=O)C1 15565875 QBYBXJRDBCLNNJ-KRWDZBQOSA-N 486.616 1.339 0 40 JDAB CN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)CC1 20081184 CYOVVRZADJEXDQ-HSZRJFAPSA-N 491.527 1.810 0 40 JDAB CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1C 20168250 BTBOIGAAKXKBDW-UHFFFAOYSA-N 466.585 1.882 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1 20756370 JRIUJIJAVODGTL-XVIHEJCXSA-N 462.506 1.190 0 40 JDAB biogenic Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1C 20802897 YDJAJUOCQIMDBH-HSZRJFAPSA-N 481.572 1.920 0 40 JDAB Cc1nn(Cc2noc(C(=O)NCCNC(=O)Cc3ccc(F)cc3)n2)c(C)c1Br 21455202 ZFHSZXIMWQEWDC-UHFFFAOYSA-N 479.310 1.922 0 40 JDAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1 23228573 PPATYYMKWFMFLF-AWEZNQCLSA-N 470.954 1.289 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(C[C@H]2CCCO2)CC1 23702264 UFKGYJLYWYISOL-UYAOXDASSA-N 455.646 1.718 0 40 JDAB Cc1ccc(CN2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1 32950369 DARDHODLFDFACN-WBVHZDCISA-N 459.524 1.561 0 40 JDAB COc1ccc(NC(=O)[C@H](C)NC(=O)c2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1 32983853 LLSPHEFQXDRURD-INIZCTEOSA-N 461.540 1.782 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCC(O)CC1)OCCO3 57595208 QZMRVDXMUKTWPS-IERDGZPVSA-N 468.514 1.011 0 40 JDAB CCN1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 67338385 IKXNUZZULCPHCL-UHFFFAOYSA-N 488.658 1.808 0 40 JDAB CC(=O)N1CCC(NC2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)CC1 72321965 QQUXFKCMMURJTI-UHFFFAOYSA-N 453.587 1.909 0 40 JDAB biogenic,in-vitro C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NCc1ccco1 95471276 DRABYPDBRCMEJL-CYBMUJFWSA-N 477.568 1.506 0 40 JDAB CC(C)(C)OC(=O)[C@H]1CC(C(=O)NCCS(=O)(=O)N2CCSCC2)=NN1c1ccccc1 95951193 PLNXAJCWCPRYBU-GOSISDBHSA-N 482.628 1.458 0 40 JDAB COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 96222837 VYBMNWZLZKVIHS-NEWSRXKRSA-N 464.522 1.356 0 40 JDAB biogenic CCOCCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2cc(OC)ccc21 100825368 BZPHOAILNOIVPI-MRCUWXFGSA-N 453.586 1.767 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222841862 NSDINNLEGSQJRI-INIZCTEOSA-N 493.582 1.642 0 40 JDAB COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524731885 NWNZFVIFFGCADX-KRWDZBQOSA-N 488.493 1.094 0 40 JDAB biogenic COc1ccccc1OCCCN(C)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O 585291498 RBWYDNRSQNQSOF-YADHBBJMSA-N 450.557 1.192 0 40 JDAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCCC2)CC(=O)N[C@H](Cc2ccccc2)C1=O 643582478 AMUBNXQLQAXHSO-YADHBBJMSA-N 492.576 1.376 0 40 JDAB O=C1CNC(=O)C2(CC=CC[C@H]3COCC[C@@H]3N1)CCN(C(=O)COc1cccnc1)CC2 1615526357 XMQIHUCWSAGOQK-ICSRJNTNSA-N 456.543 1.057 0 40 JDAB CC1(C)OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]34CO[C@@]5(C)C(=O)[C@]6(C)C[C@@H]([C@@]2(C)O[C@]63C5=O)[C@@]14C 1772591641 JDJLIUXBNCFCCB-JNCAIJKOSA-N 454.475 1.601 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1COc2ccccc2O1 2616841 HURVQCPIVZDBRV-LJQANCHMSA-N 480.926 1.556 0 40 JDAB COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 5956964 XJMLMXPCLBDFIQ-FXAWDEMLSA-N 499.520 1.209 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1 8685536 OAYHGDZTJCMKGN-FQEVSTJZSA-N 476.507 1.338 0 40 JDAB N=C(NCCc1nnc2ccccn12)c1ccccc1S(=O)(=O)NCCc1nnc2ccccn12 8941259 YXAPJVFHMNPLPF-UHFFFAOYSA-N 489.565 1.451 0 40 JDAB CCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9058216 PGSAHGLFGVBISK-CVEARBPZSA-N 482.628 1.853 0 40 JDAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 9217287 QGJIGZVLDMUTAR-HXUWFJFHSA-N 458.536 1.872 0 40 JDAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12793207 VVNAWPXXIXWLQX-DFEHZGFQSA-N 477.539 1.147 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)[C@H]1CCS(=O)(=O)C1 12809367 HMRPSOZKPKAIAA-JSGCOSHPSA-N 458.920 1.605 0 40 JDAB COC(=O)c1sccc1S(=O)(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)CC1 12862062 VYZVGUAAJWUMPB-MRXNPFEDSA-N 477.564 1.482 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O 12902421 UCVRHOROUDAQJY-AWEZNQCLSA-N 496.948 1.562 0 40 JDAB COCCN(C(=O)CN[C@@H](C)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13039944 HAAVZGDKRILIEK-AWEZNQCLSA-N 451.955 1.758 0 40 JDAB COc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)ccc1OCC(=O)N1CCOCC1 13134294 CNAPANAAHUXYJY-UHFFFAOYSA-N 455.511 1.918 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O)[C@H]1CCS(=O)(=O)C1 14244542 LUJBYGOJOIXWLE-WBVHZDCISA-N 478.567 1.910 0 40 JDAB O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 16045115 ODBPEPIAOOFGTL-SFHVURJKSA-N 496.925 1.683 0 40 JDAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc(Br)o3)CC2=O)c1 20729227 XLHANDBAMHUCQO-GFCCVEGCSA-N 450.289 1.950 0 40 JDAB Cc1cn2c(=O)c(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)nc2s1 20922132 GNYLAHQTPWJAMN-UHFFFAOYSA-N 462.553 1.608 0 40 JDAB C[C@@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O 23718301 RALUEDIXKPOJMG-SFHVURJKSA-N 471.377 1.433 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23873118 VDTODQCPERGVAL-QFIPXVFZSA-N 489.454 1.979 0 40 JDAB CN(C)[C@H](CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)c1cccs1 25573211 JJBPECNIFWSAKJ-LJQANCHMSA-N 490.607 1.643 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)c1 33540379 JIMMZMMEGXFTFE-AWEZNQCLSA-N 483.568 1.391 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCCc1c[nH]c2ccccc12 35392949 PMKYXRQSWINJOE-UHFFFAOYSA-N 498.605 1.994 0 40 JDAB CN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1 35442504 SUSHIXDWVYFOFD-DSKINZAPSA-N 484.519 1.597 0 40 JDAB biogenic,in-vitro CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3ccc(C)cc3)nc12 48988852 KKBFXDGBRZWZOY-SFHVURJKSA-N 490.564 1.741 0 40 JDAB COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414493 HKXLGHCXFHGUEG-HXUWFJFHSA-N 468.514 1.097 0 40 JDAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1ccccc1 65101300 RVBXLXYFVRMAKG-UHFFFAOYSA-N 452.540 1.987 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1 65494784 VMEUNRVWMXUCRU-OALUTQOASA-N 495.642 1.678 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc12 105691477 LUEXQILLUDSFOP-QABNGEJJSA-N 454.483 1.849 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(OC)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 107913722 JHUFGLRYBFTRHU-BOCITWAFSA-N 477.517 1.598 0 40 JDAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1 222753032 XOQHHVBTPMJRBX-UHFFFAOYSA-N 453.590 1.821 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCc3ccccc3C2)cc1OC 223999408 IKRSLQVQHHJTIF-UHFFFAOYSA-N 461.584 1.889 0 40 JDAB Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1C 224208202 KTAVLIQNFNCNPH-UHFFFAOYSA-N 483.612 1.515 0 40 JDAB C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O 224210946 WCRYBEKWNWDHRH-MRXNPFEDSA-N 469.585 1.287 0 40 JDAB COc1cc(CNC[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCOCC1 585272978 LXVRJNMXPMSJBK-XMMPIXPASA-N 457.575 1.236 0 40 JDAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1 8627133 AMDQBFLEARAQKI-PABCKOPISA-N 490.507 1.314 0 40 JDAB biogenic,in-vitro CN(C)S(=O)(=O)c1cccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)c1 8692733 GZTMBGCHTPVDSN-UHFFFAOYSA-N 471.539 1.734 0 40 JDAB Cc1cccc(Cn2c(NCCc3ccc(S(N)(=O)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 8774903 GMOVNOFFHSUTLJ-UHFFFAOYSA-N 482.566 1.092 0 40 JDAB COc1ccc(CCNC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(F)cc2)cc1OC 8848959 DBGWZXJXBXAPLW-UHFFFAOYSA-N 469.473 1.072 0 40 JDAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)CC2=O)cc1 9191058 BUNDMGASJJNARO-SFHVURJKSA-N 484.578 1.873 0 40 JDAB COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCCC1 9544613 HXENDCQXUMJLOB-UHFFFAOYSA-N 467.569 1.982 0 40 JDAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)NCCN1C(=O)CSC1=O 9583032 ZVYLEENQCGTHNM-UHFFFAOYSA-N 458.496 1.091 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C 10021515 DLBJCHXGYBSNTD-UHFFFAOYSA-N 494.522 1.674 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)NC(c1ccccc1)c1ccccc1 12763295 ZPFJCEAXMIAGAA-XLIONFOSSA-N 497.573 1.989 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)cc1 14161710 XRXKYLALTBQZCW-UZUQRXQVSA-N 492.598 1.419 0 40 JDAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc(C(=O)OC)c1 15589584 YNPRVFPHXUZFGF-UHFFFAOYSA-N 450.469 1.771 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2OC)c1 16960658 AUEPDRICRWNRJC-UHFFFAOYSA-N 494.533 1.983 0 40 JDAB COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19236459 YPLASGMWFKQYEF-OAQYLSRUSA-N 477.525 1.610 0 40 JDAB C[C@H](OC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br)C(=O)NC1CC1 32776327 BKOAUOSEAQAHER-NHYWBVRUSA-N 475.361 1.193 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1 35362568 IOHRYGYNQPXEND-YRVVQQKDSA-N 453.586 1.646 0 40 JDAB COc1ccc(CN2C(=O)c3ccc(C(=O)N4CCN(S(C)(=O)=O)CC4)cc3C2=O)cc1 36352623 IKPNNKFANJSTKT-UHFFFAOYSA-N 457.508 1.209 0 40 JDAB CCOC(=O)C1=C(COCCN)NC(COCCN)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 38735350 BHRYCUURXPBYOM-SFHVURJKSA-N 467.950 1.222 0 40 JDAB in-vitro CCN1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 67337550 IGEDDBOWCBSWPS-UHFFFAOYSA-N 495.049 1.845 0 40 JDAB CNC(=O)CN(c1ccccc1C(=O)NC)S(=O)(=O)c1cc(/C=C\C(=O)O)cc(OC)c1OC 97040458 OZLVFIXUBTUHAO-KTKRTIGZSA-N 491.522 1.103 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224715834 DGLXPAUUBPPRND-SFHVURJKSA-N 461.584 1.998 0 40 JDAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCOCC3)CCN2C)c1 257257324 KPBAQHCAXOGTGL-QHCPKHFHSA-N 466.582 1.886 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCc3ccnn3C)CC[C@@H]2Oc2ccccc2)CC1 257264885 LWJLXYOGLPJECI-REWPJTCUSA-N 453.587 1.813 0 40 JDAB O=C(c1ccc(-n2cccn2)nc1)N1CCN(Cc2ccccc2)C[C@](O)(Cn2cccn2)C1 257314026 UVBNBBAQKOBYCG-RUZDIDTESA-N 457.538 1.853 0 40 JDAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 260917248 CVPDVTCPODKFTH-AUUYWEPGSA-N 452.554 1.885 0 40 JDAB CC(=O)NCc1ccc(S(=O)(=O)N(CCCCCC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1 575424638 USAIXYMTYYQNEM-QGZVFWFLSA-N 460.574 1.146 0 40 JDAB CCc1ccc(NC(=O)CN2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)cc1 643584815 KOGKBTSQYLAVPU-LSQMVHIFSA-N 479.618 1.275 0 40 JDAB CC(=O)N1CCN(C(=O)c2ncccc2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913212 LEXQIGAVDJEHRL-CQOQZXRMSA-N 479.618 1.644 0 40 JDAB O=C(O)[C@@H](CCCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 3278174 WCQZXULHSJMWNH-QGZVFWFLSA-N 462.496 1.845 0 40 JDAB CN(CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)C1=NS(=O)(=O)c2ccccc21 8719474 ISGKMQXAIRGAPR-UHFFFAOYSA-N 488.547 1.778 0 40 JDAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8753457 FOJWHRRPMDCJSQ-UHFFFAOYSA-N 462.507 1.472 0 40 JDAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 9093069 MSNUTLRGHXRXFX-CYBMUJFWSA-N 469.589 1.403 0 40 JDAB CCOC(=O)C1=C(COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@H]1c1cccs1 9186312 OKCXTMSKOQMZBO-JCGVRSQUSA-N 473.507 1.414 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2N2CCN(C)CC2)cc1 9223967 TVMBDMSXUJWKDQ-UHFFFAOYSA-N 459.572 1.656 0 40 JDAB CCOc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC(=O)N1CCOCC1 9630840 GNWUMNRPEBPNML-UHFFFAOYSA-N 465.503 1.104 0 40 JDAB CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)cc1 12031422 FGDMCMKWWUTNKI-INIZCTEOSA-N 454.501 1.997 0 40 JDAB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C 12542104 ZBHIHTHPCYWFAI-UHFFFAOYSA-N 473.551 2.000 0 40 JDAB O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 12660546 BAUFIASSRJGSBQ-LJQANCHMSA-N 452.467 1.322 0 40 JDAB biogenic CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 12771881 MXMUKUQTVOPPBQ-UHFFFAOYSA-N 487.503 1.860 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 13165023 SOUITXFKGWBFIU-SBUREZEXSA-N 491.566 1.183 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCCc1ccccc1F 13731050 HVCODSXMBFTLCV-ZDUSSCGKSA-N 456.517 1.668 0 40 JDAB CCCCN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O 14623793 KRFNPVDGTUVWCJ-MRXNPFEDSA-N 499.568 1.876 0 40 JDAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(C)c2)C1=O 19353327 GASJDXLCMVWZPG-OAQYLSRUSA-N 473.559 1.256 0 40 JDAB Cc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 20112113 PNQMKQHEWLVLHB-VQTJNVASSA-N 462.550 1.855 0 40 JDAB biogenic COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3OC)CC2)c1 20465566 LYGYKDVCWYZLCE-NAVOZUGXSA-N 486.569 1.137 0 40 JDAB biogenic,in-vitro O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 22804735 HHCIPFRXCPTYKT-UHFFFAOYSA-N 484.984 1.986 0 40 JDAB COc1ccc(CN(CCN2CCOCC2)C(=O)CN2C(=O)COc3ccccc32)cc1OC 35313826 BWXRMGLDNNYAEL-UHFFFAOYSA-N 469.538 1.790 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCCc1cccs1 36387043 LVYXOHJWIKIJGC-UHFFFAOYSA-N 465.597 1.575 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCNC(=O)OCC(F)(F)F)n2CCC 62569308 RFRPHZNIIOEPGB-UHFFFAOYSA-N 477.440 1.818 0 40 JDAB C[C@H](O)[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 105352785 KMYUCEWSWQJKDB-SRPXWDDNSA-N 484.350 1.793 0 40 JDAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1 222740388 AOPYZWDOCXAMIU-SFHVURJKSA-N 461.584 1.663 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 224839060 QBHXQDQUBDZKGT-UHFFFAOYSA-N 481.596 1.880 0 40 JDAB COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1OC 225561745 VFWXIUSDUYBING-UHFFFAOYSA-N 450.513 1.663 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(OCc2ccccc2)cc1 408621072 OACNIRXNDJBIQE-UHFFFAOYSA-N 461.584 1.870 0 40 JDAB COc1ccc(CCn2c(O)c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1OC 2140348 DFNCNXIRUQWMTA-JOCHJYFZSA-N 483.521 1.754 0 40 JDAB biogenic O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2cccnc2)C3=O)cc1 2195779 WWKXRQJZVNKZDW-UHFFFAOYSA-N 451.416 1.554 0 40 JDAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1 6551293 PSDRZVBNXCXVNS-JOCHJYFZSA-N 477.569 1.454 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 9530514 JJBLFBXZRWWJMN-RTBURBONSA-N 498.540 1.031 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O)[C@H]1CCS(=O)(=O)C1 9780067 YHUYFEHKVPVRHH-KSFYIVLOSA-N 461.540 1.872 0 40 JDAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 9813121 FRYRWDICWUWKFE-UHFFFAOYSA-N 489.838 1.770 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccc(OC)cc1OC 10157509 GKJVUANUJTYANU-VQTJNVASSA-N 484.509 1.461 0 40 JDAB Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3Cl)nc2n(C)c1=O 11883422 IWDWQGCGMDHUDD-UHFFFAOYSA-N 461.931 1.299 0 40 JDAB CCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1-c1ccccc1OC 12601504 PPOIXSIERCBDIM-UHFFFAOYSA-N 455.544 1.903 0 40 JDAB C[C@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 12792232 NVVARLIDUQYWEH-VPWXQRGCSA-N 484.530 1.129 0 40 JDAB COc1ccc(CN(CC(=O)NC[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1 13502723 FFTAGWVUEYCWEK-FQEVSTJZSA-N 475.567 1.298 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N(C)CCc1ccncc1 13691106 PNFLCXVKWPUFLH-CQSZACIVSA-N 453.542 1.266 0 40 JDAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14128939 NJMFHANTVWRNAA-DEOSSOPVSA-N 492.601 1.585 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1C 14245051 HGNINBIPEZMCQL-OAHLLOKOSA-N 466.560 1.991 0 40 JDAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 14245103 RLWPIYAZFZZMRN-YFHUEUNASA-N 468.572 1.999 0 40 JDAB Cc1c(C(=O)N2CCN(CCO)CC2)oc2cc3c(C)c(C(=O)N4CCN(CCO)CC4)oc3cc12 14944614 GZPICSAPORXTNG-UHFFFAOYSA-N 498.580 1.296 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 15958086 APMNJQBDRKMCMF-WKVINZIJSA-N 496.951 1.843 0 40 JDAB biogenic CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2F)CC(=O)N3)CC1 19821425 MOUJVWLYTDLHGN-CYBMUJFWSA-N 457.462 1.753 0 40 JDAB Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cccs3)n2)c(C)c1Br 21455217 XCMYMMLUGJSLGG-UHFFFAOYSA-N 453.322 1.915 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1CCN1CCOCC1 22406109 XKCMNCRCLCOGJP-UHFFFAOYSA-N 456.934 1.492 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 23731077 VNHJYTMHWOEUKV-HXOBKFHXSA-N 460.600 1.940 0 40 JDAB CN(C)c1cccc(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)c1 24096833 FHLMZGZXZHKCPV-UHFFFAOYSA-N 459.572 1.131 0 40 JDAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)s1 32837660 GETMMBKRTWBBTN-UHFFFAOYSA-N 486.593 1.202 0 40 JDAB O=C(NC1CCN(C(=O)c2sccc2S(=O)(=O)N2CCOCC2)CC1)c1ccccc1 32865729 VHGVHAJZEUZDPQ-UHFFFAOYSA-N 463.581 1.804 0 40 JDAB O=C(CN1CCN(C(=O)c2ccco2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 35336521 AWCORHHKYZJVNQ-UHFFFAOYSA-N 487.516 1.564 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)CC1 36384432 CSDMSAWLNDBOQH-UQBPGWFLSA-N 469.586 1.887 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)N[C@H](C)c4cccc(OC)c4)c(=O)c3s2)CC1 67319331 KOCIWUYZOIDKIV-OAHLLOKOSA-N 456.572 1.881 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 84525343 ZHZAVYVHWNUHHA-KDURUIRLSA-N 458.474 1.464 0 40 JDAB COCCNC(=O)[C@H](C)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 101478359 MFBJVAGGWPATHQ-HRCADAONSA-N 459.996 1.692 0 40 JDAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)NCN1C(=O)c2ccccc2C1=O 113480539 XIPXFHBKORDVNK-HUUCEWRRSA-N 482.587 1.655 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 225232450 GMTAIXLTRKUHLQ-KRWDZBQOSA-N 461.540 1.863 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccccc2OC)cc1 260725288 UIOTZURZGYAANX-QGZVFWFLSA-N 477.583 1.629 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(S(=O)(=O)C(C)C)C2 1549167048 KZVUWDQKPHXXNQ-HXUWFJFHSA-N 462.616 1.201 0 40 JDAB O=C(Cc1noc2ccccc12)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12 2055794370 RKNRWDLRUBFZOA-FQEVSTJZSA-N 465.510 1.342 0 40 JDAB Nc1ncnc2c1c(-c1nnc(-c3ccccc3)c(-c3ccccc3)n1)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5121290 RNVFVLWYXWEFRK-ZLDNNBEGSA-N 497.515 1.811 0 40 JDAB Cc1ccc(Cn2c(NCc3ccc(S(N)(=O)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 8775484 QNNOPQXUCMXLFB-UHFFFAOYSA-N 468.539 1.050 0 40 JDAB Cc1cc(NC(=O)CSc2nc(-c3cccc(F)c3)nc3c2c(=O)n(C)c(=O)n3C)no1 8860298 CUCOWSMRCWJHEB-UHFFFAOYSA-N 456.459 1.861 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O 9052267 NVCROSLWXVCWQO-ORAYPTAESA-N 482.486 1.212 0 40 JDAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9477296 KCGFLJZUXMFYSN-CJFMBICVSA-N 481.574 1.986 0 40 JDAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9576404 WAUOXBFAMMGQKS-IBGZPJMESA-N 483.949 1.691 0 40 JDAB C[C@@]1(NC(=O)C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)CCS(=O)(=O)C1 9683179 XQGMKZIZSLRUPJ-MHECFPHRSA-N 486.546 1.979 0 40 JDAB Cn1c(=O)c2c(SCC(=O)Nc3cccc(C(=O)NC4CC4)c3)nc(C(C)(C)C)nc2n(C)c1=O 11386082 AUNWIMHDBLWUHA-UHFFFAOYSA-N 496.593 1.948 0 40 JDAB CCOc1ccccc1C(=O)NCC(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 12522533 CVSAUYJUUIGFAS-UHFFFAOYSA-N 454.527 1.749 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1Cc1cccs1 12680379 CXYCDEUXBAVPOW-UHFFFAOYSA-N 494.624 1.843 0 40 JDAB Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccccc21 12766109 LTQYULPHRSLORD-UHFFFAOYSA-N 466.922 1.666 0 40 JDAB C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 12893880 OJFYATLXHKKMCP-GFCCVEGCSA-N 472.928 1.395 0 40 JDAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 12936389 HKHAGHUNNAMHSK-UHFFFAOYSA-N 484.944 1.699 0 40 JDAB O=C(O)CCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 12941068 FKAYWBVAIKEHSH-GOSISDBHSA-N 499.542 1.371 0 40 JDAB O=C(Cn1nnc(COc2ccccc2)n1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 12978755 UZAWLCFFXRZUMQ-UHFFFAOYSA-N 468.495 1.962 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ncccn2)CC1 13032101 AIXCWJPOFCXDMG-GOSISDBHSA-N 458.588 1.800 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCCc1ccccc1F 13163817 ZYAYTKFFAPROLY-UHFFFAOYSA-N 477.558 1.652 0 40 JDAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2 14186323 OFAFXUQOFJXBAS-JTQLQIEISA-N 469.614 1.172 0 40 JDAB COc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1S(=O)(=O)N1CCOCC1 14356864 HDZSSQDXMUSPQL-IVZQSRNASA-N 494.570 1.155 0 40 JDAB C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(C(=O)NCc2ccccc2)CC1 15032153 NHZKHQFDSLIXII-SFHVURJKSA-N 472.611 1.410 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1OC 15884212 YYPCQKHQNHPZPK-UHFFFAOYSA-N 495.565 1.798 0 40 JDAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1 19961792 TVUOHBLCURCGGC-HSZRJFAPSA-N 463.582 1.727 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20245398 DZYJPCSVZCGJCT-UHFFFAOYSA-N 469.491 1.881 0 40 JDAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1 20465518 NDFAXZASTFFLFJ-WZYRSQIMSA-N 493.963 1.529 0 40 JDAB biogenic,in-vitro O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 22405585 CSHUDAKKXVJBTM-QGZVFWFLSA-N 476.624 1.732 0 40 JDAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O 22913762 PFNDMSMJYQHLCG-DENIHFKCSA-N 466.579 1.525 0 40 JDAB O=CN1CCN(C2(c3nnnn3-c3ccc4c(c3)OCCO4)C3CC4CC(C3)CC2C4)CC1 35170748 UKMVWLLPMXDZAV-UHFFFAOYSA-N 450.543 1.859 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NC[C@H]1COc2ccccc2O1 36386960 TXMVXTQBCLBPSH-FQEVSTJZSA-N 471.579 1.438 0 40 JDAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ncccn4)CC3)=C2C(=O)OC)cc1 57415426 ZGVANTPNHUVVCP-FQEVSTJZSA-N 452.515 1.479 0 40 JDAB CCN(CC)Cc1ccc(C(=O)N2CCC[C@@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)o1 57730154 ZYAUSTYBFQLIDL-OAHLLOKOSA-N 460.560 1.982 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)cc1C 58186092 QIYNQDRMPKAJRI-FQEVSTJZSA-N 452.621 1.676 0 40 JDAB CCCn1cc(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337625 GBNROTBWFVVBRB-UHFFFAOYSA-N 482.006 1.930 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccn1 101496703 RORCOPKIEBCORA-CALCHBBNSA-N 462.547 1.738 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1N1C(=O)CCC1=O 223779368 JNGIBVNJUPIIOE-UHFFFAOYSA-N 467.525 1.545 0 40 JDAB COc1cc(-c2nc3sc(=Cc4ccc(OCC(N)=O)cc4)c(=O)n3n2)cc(OC)c1OC 254768981 GBZMCNDLJFZYAI-UHFFFAOYSA-N 468.491 1.256 0 40 JDAB Cc1cc(OC[C@@H](N)C(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)cc1Cl 2037879856 UJKPHMBNFVHMDB-SQNIBIBYSA-N 471.982 1.717 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1(CC(=O)N3CCOCC3)CCCC1)n2C 8720035 ZPTNXOOHGXXMKW-UHFFFAOYSA-N 475.546 1.076 0 40 JDAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1 8720477 SWBRZEAHKJZPRD-MRXNPFEDSA-N 467.592 1.788 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 8890467 VEYTXBJDZFWRFG-JOCHJYFZSA-N 456.524 1.577 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9491595 XQUYWYULSSXSBX-ZWKOTPCHSA-N 456.586 1.279 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577868 GLMYZADKWGBIMT-HXUWFJFHSA-N 495.985 1.561 0 40 JDAB COc1ccc(OCCN(C)S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9593102 DLMXXQPMQXSMEB-UHFFFAOYSA-N 470.569 1.416 0 40 JDAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9666289 JCPPEFYOAGDTCX-KRWDZBQOSA-N 497.668 1.895 0 40 JDAB O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9729280 AGQXKDSQDRLILH-UHFFFAOYSA-N 462.478 1.981 0 40 JDAB CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9793483 FRAAEGYFGUQSGC-HNNXBMFYSA-N 468.601 1.464 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1C 9984447 QTPQQXARTAJFAD-UHFFFAOYSA-N 469.560 1.254 0 40 JDAB O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140263 GPOXWUCBPNYUIE-LJQANCHMSA-N 467.494 1.177 0 40 JDAB Cc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)CC1 13097259 XNDVTNUMDSRCBX-LJQANCHMSA-N 477.608 1.423 0 40 JDAB COc1ccc(N(CCC(N)=O)C(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)cc1 21762008 VAWHBGPQNXLTBX-JOCHJYFZSA-N 460.437 1.649 0 40 JDAB CC(=O)c1cccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccccc4F)CC3)C2=O)c1 21817778 MGNRCAQQWSBIGI-LJQANCHMSA-N 459.499 1.667 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1F 30852474 JDIIDKACZIRBON-UHFFFAOYSA-N 460.505 1.665 0 40 JDAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 57303703 GFZLFFKPNWHOPA-HXUWFJFHSA-N 454.552 1.858 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222470091 LPPMZISGSPLWSD-INIZCTEOSA-N 461.540 1.653 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCOCC1 223092073 CUQCVXLFFWZPNY-GOSISDBHSA-N 461.584 1.998 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225484353 IHGIZAGEDYQGFU-ZDUSSCGKSA-N 494.367 1.757 0 40 JDAB C[C@@H]1CN(c2ccc(CNC(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)cn2)CCO1 1136223400 LVHHPBBGLBAOGC-LKUPVBHCSA-N 456.518 1.267 0 40 JDAB N=C(N)NCCC[C@@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)O 1898781 IGUYXYURIISSQA-OAHLLOKOSA-N 456.430 1.751 0 40 JDAB biogenic COc1ccc(OC)c(/C=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c1 2668173 NTABDSPXAFLGGP-NDENLUEZSA-N 467.503 1.684 0 40 JDAB O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 3309194 YNVNHYZSRDNFRA-UHFFFAOYSA-N 460.508 1.549 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)NC(=O)N[C@H]1CC 8735307 HZCMYHDTFNPGSI-WMZOPIPTSA-N 479.555 1.682 0 40 JDAB O=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9125115 CWYDRAPOEAWGQT-UHFFFAOYSA-N 491.547 1.547 0 40 JDAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCO2 9317309 UNZUXUIOMDLHAR-FPYGCLRLSA-N 474.491 1.631 0 40 JDAB Cn1c(=O)c2c(nc(NCCNC(=O)/C=C/c3ccccc3)n2Cc2ccccc2)n(C)c1=O 12639064 XSSQYRXHRFQEDT-BUHFOSPRSA-N 458.522 1.724 0 40 JDAB COC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 12853563 RZLDJGNBVFIEKS-QGZVFWFLSA-N 468.959 1.873 0 40 JDAB COc1cc(Br)c(CCNC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1OC 12996668 RXXIKXJARBGVTF-UONOGXRCSA-N 489.388 1.161 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)c(=O)[nH]c1=O 13005798 WBQBWPKIPKFQAS-CQSZACIVSA-N 480.591 1.965 0 40 JDAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 13112672 LDVDMNYOVNXSLQ-NSHDSACASA-N 491.323 1.627 0 40 JDAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 13163707 LHOADUITDMCODP-LLVKDONJSA-N 483.641 1.562 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCCc1ccccc1 13503322 GOPMZWBNOKOEDA-HXUWFJFHSA-N 459.568 1.331 0 40 JDAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 14231443 QPAZHEJUMGZGAN-FQEVSTJZSA-N 466.563 1.639 0 40 JDAB CCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)[C@H]1CCS(=O)(=O)C1 15934926 YDBIMJHLOYVWHA-AWEZNQCLSA-N 489.641 1.986 0 40 JDAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 18151837 OJURRFJQTXNFTM-UHFFFAOYSA-N 484.578 1.741 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 20033492 RTJCBBOBKBSAHW-UHFFFAOYSA-N 460.961 1.848 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccc(Cl)cc1 20519177 DAICGIRUAYWYEX-UHFFFAOYSA-N 456.934 1.741 0 40 JDAB Cc1ccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 20533508 ITMCUQLBMWTOJI-UHFFFAOYSA-N 476.537 1.341 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1 20676625 JLNQGFRLCAGOAO-NRFANRHFSA-N 471.508 1.443 0 40 JDAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)n1 22783865 QQHNLRAHFMNHGO-UHFFFAOYSA-N 463.571 1.893 0 40 JDAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccccc3F)CC2)n([C@H]2CCS(=O)(=O)C2)n1 22892334 KFTDQXFXQGYQRT-INIZCTEOSA-N 463.535 1.087 0 40 JDAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O 22913758 PFNDMSMJYQHLCG-KNQAVFIVSA-N 466.579 1.525 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 25462928 GBVZXQFYWWPVGL-UHFFFAOYSA-N 488.493 1.468 0 40 JDAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCC(=O)OC)c3c2)cc1 30592845 RLNVNUGZDYXXPA-UHFFFAOYSA-N 459.480 1.630 0 40 JDAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 40013700 DBYPLYBPXAOOBU-QHCPKHFHSA-N 480.565 1.768 0 40 JDAB NS(=O)(=O)c1cnc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)s1 62582467 OQRMHVXNXLPSTK-UHFFFAOYSA-N 457.386 1.608 0 40 JDAB CCNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O 100592354 OSHKCMOVBPUDBU-GOSISDBHSA-N 460.581 1.405 0 40 JDAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccccc3N3CCOCC3)CCN2C)c1 257314082 UVFAMXZATYYSIZ-HSZRJFAPSA-N 451.571 1.810 0 40 JDAB CC(=O)Oc1ccc(C(=O)COC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1 409179697 UCCZNSJEUUUFSS-LJQANCHMSA-N 487.486 1.437 0 40 JDAB CO[C@]1(c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 504672365 YIVKIDWTTVMRBY-BIWVMFSCSA-N 480.941 1.372 0 40 JDAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 604419664 OXXAPIRPDUXNMF-HSZRJFAPSA-N 467.441 1.970 0 40 JDAB CCC/C=C/C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1C(=O)OC 1616149607 GNMYZMZOACOUID-HCHMXAISSA-N 452.500 1.244 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 2058546 HOLYTRDABGWFDI-LYHOESIGSA-N 479.539 1.733 0 40 JDAB O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 5159204 UDRPYXIYNYCGKE-BTHPGYMESA-N 454.410 1.855 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 8694057 BOPARGRBWFNHIG-QHCPKHFHSA-N 470.551 1.377 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)NCc3cccnc3)C2)cc1 9060731 VTWGQUYURQLMSB-WMZOPIPTSA-N 460.556 1.312 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1 9223094 DGGAYGAVZVPFLH-QGZVFWFLSA-N 457.556 1.942 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC(=O)NCCC1=CCCCC1 9349549 MNERDOGSIAFTDP-UHFFFAOYSA-N 478.571 1.665 0 40 JDAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)CC2=O)cc1OC 9561866 RYJWMBLKOHYTAX-KRWDZBQOSA-N 482.489 1.852 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 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19098838 KFAVBUBOYQZSMB-UHFFFAOYSA-N 476.536 1.618 0 40 JDAB CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)N1[C@H]3C(=O)N(CC)C(=O)[C@@H]3[C@H](c3ccccc3)N21 19170828 KDGIJHBFUTXCFV-YGBDOONVSA-N 458.518 1.762 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1 19818640 UFGQALYHZMYSBO-IBGZPJMESA-N 470.961 1.213 0 40 JDAB CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3OC)CC2)cc1 20676773 ANGYXWXUMHXRTM-HSZRJFAPSA-N 493.608 1.735 0 40 JDAB Cc1cc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)CC2)no1 23865723 POVRPXPASLDJRF-UHFFFAOYSA-N 490.582 1.499 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 26181822 IDMGIJGFAJDLBR-QGZVFWFLSA-N 483.587 1.630 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1 30962878 WIVPPVHSIXAQKG-IBGZPJMESA-N 453.586 1.355 0 40 JDAB COC(=O)COc1ccc([N+](=O)[O-])cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 35132203 SBVOECBBZFTGJX-ZSOIEALJSA-N 459.367 1.619 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 35363830 HAZDICSIAPABTK-ZCEGFOITSA-N 469.925 1.958 0 40 JDAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)N1CCOCC1)c1ccccc1 37210642 GEGWMGNJNUHLMI-IRLDBZIGSA-N 460.600 1.891 0 40 JDAB NC(=O)c1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1 38489276 ZNUPCOXYSMHQIY-UHFFFAOYSA-N 480.506 1.687 0 40 JDAB CC(C)CN(C(=O)CN1CCN(c2ccc(F)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 58219048 IYBAEYNQCANTAI-UHFFFAOYSA-N 474.581 1.725 0 40 JDAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)O[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 70019574 YZKHTKBGXYJZEA-IBGZPJMESA-N 475.549 1.959 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1 100772067 LIGPOFQPSUGLLW-BLONOQDTSA-N 471.595 1.799 0 40 JDAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)c2ccccc2O1 222656546 KKJIAZREQLSSGZ-HXUWFJFHSA-N 462.524 1.967 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222815845 ZUQCJMFZERURFC-INIZCTEOSA-N 480.562 1.610 0 40 JDAB COc1ccc([C@H](CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)NS(C)(=O)=O)cc1 225953973 AMUKURUIMYESGB-IBGZPJMESA-N 469.585 1.873 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)CCn3ccnc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257343370 ZSRZUTWGOUZAAT-QQMWJTONSA-N 470.614 1.927 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 408654090 JLVHKZZEGNWZAB-MRXNPFEDSA-N 499.476 1.166 0 40 JDAB COC[C@@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(OC)c(OC)cc2F)cc1 501997347 CWFGFDPBHHQNOP-GFCCVEGCSA-N 462.521 1.957 0 40 JDAB CC(=O)N1CCC(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)CC1 643558819 GEMSJRZDCUWISZ-INIZCTEOSA-N 493.004 1.834 0 40 JDAB CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NC(C)C)CC(=O)N[C@@H](CC(C)C)C1=O 643582599 PDLAZEROOQZYMX-OALUTQOASA-N 460.575 1.472 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccs2)c(C)c1 3017154 CYGCRBZPDAGJNB-SFHVURJKSA-N 465.597 1.843 0 40 JDAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1=O 4791224 TXLJBJYNAYKZEW-UHFFFAOYSA-N 458.540 1.500 0 40 JDAB C[C@@]1(n2[nH]c(=O)n(-c3ccccc3)c2=O)Cn2c(=O)n(-c3ccccc3)c(=O)n2-c2ccccc21 8659477 CVCBYOOQZZRRBL-RUZDIDTESA-N 468.473 1.208 0 40 JDAB COC(=O)C[C@@H]1NC(=O)N(CC(=O)Nc2c(Br)cc(C)cc2Br)C1=O 8768400 VWVFUJVIQJETRO-JTQLQIEISA-N 477.109 1.942 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C3CCCC3)CC2)cc1 8777145 IFOBRRAJEYTPAT-UHFFFAOYSA-N 478.600 1.616 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9415630 LLLZTWXTARDEBD-UHFFFAOYSA-N 458.515 1.918 0 40 JDAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)NC[C@@H]3CCCO3)CC2)cc1 9420336 RCFLQXKVMGVMHX-ACBHZAAOSA-N 451.589 1.491 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1 9576534 YSDVFVFJVJCRSW-IBGZPJMESA-N 453.561 1.388 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9577022 FPEXGRPWFSHVSX-NRFANRHFSA-N 489.594 1.790 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)c1 9577798 PBCTZLVCGCUMCW-OAQYLSRUSA-N 459.568 1.516 0 40 JDAB CN1CCN(n2c3c(c(SCC(=O)Nc4ccc5c(c4)OCO5)nc2=O)CCCC3)CC1 10255162 YCFNZLRUGPEGRH-UHFFFAOYSA-N 457.556 1.465 0 40 JDAB CC(=O)Nc1cccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)c1 12031420 WAFSZNTYYBRYLZ-INIZCTEOSA-N 454.501 1.997 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1 12140210 UNQXHSBATWKWMU-IBGZPJMESA-N 465.503 1.004 0 40 JDAB CC(C)(C)NC(=O)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 12389757 DYRCMYURXOMWCM-CYBMUJFWSA-N 453.590 1.513 0 40 JDAB CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1 12391360 WYUVJFGDLUZOEO-INIZCTEOSA-N 452.515 1.660 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)ccc1OCC(=O)N1CCOCC1 12428024 OSHKFYLHCKYYSZ-UHFFFAOYSA-N 477.495 1.179 0 40 JDAB Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21 12811661 UUHFWDNGQZWYLD-UHFFFAOYSA-N 450.467 1.151 0 40 JDAB CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12939512 CLVAXWQBTRJUIF-UHFFFAOYSA-N 469.560 1.687 0 40 JDAB O=C(O)CCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 12941062 FKAYWBVAIKEHSH-SFHVURJKSA-N 499.542 1.371 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)C(=O)N1CCc1cccs1 13121513 SYXHGOXBHSAWDR-UHFFFAOYSA-N 498.533 1.324 0 40 JDAB Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)CC2)n1 14023008 GSNPSPPMFZZULQ-UHFFFAOYSA-N 499.622 1.838 0 40 JDAB COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 16973042 HCQHUGLUOJNUCQ-UHFFFAOYSA-N 455.536 1.677 0 40 JDAB Cc1ccc(C(C)C)c(OCc2nnc(S[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)n2N)c1 21605453 VFMMKFXLPZMWPE-CABCVRRESA-N 467.617 1.787 0 40 JDAB O=C(NCCCO)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851445 JDEUEQNIHSBUST-HXUWFJFHSA-N 472.517 1.033 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccccc2N2CCCC2=O)cc1 22977672 QBRMVTFQLNVILE-UHFFFAOYSA-N 487.534 1.818 0 40 JDAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cccs1 23990023 ZIZIEPUSLDTBDE-OALUTQOASA-N 461.609 1.421 0 40 JDAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)Oc2ccccc21 30942418 MNBFGGGTQLHNFI-MGPUTAFESA-N 459.524 1.761 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C1 31772832 RBFXZCKBBPRJML-HXUWFJFHSA-N 484.621 1.158 0 40 JDAB Cc1noc(CCCn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccccc3F)c2=O)OCO4)n1 62728272 YTTOEUSGOCASIT-UHFFFAOYSA-N 481.440 1.994 0 40 JDAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN[C@@H](CCC(=O)O)C(=O)O)c2ccc(F)cc2)cc1 95117149 VFTVKUBKNKQPRD-HKUYNNGSSA-N 468.503 1.598 0 40 JDAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 95385657 RSWXYQYNAVIUAN-LJQANCHMSA-N 456.568 1.682 0 40 JDAB CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]7([C@@H](O)[C@@H]23)[C@@H]14)[C@H]5[C@H]6OC 104650559 XTLROSDJDZHIIK-HLKRNENISA-N 479.614 1.291 0 40 JDAB CCOc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224548613 WHRIIUKVNCCQAQ-UHFFFAOYSA-N 461.584 2.000 0 40 JDAB CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(N)=C(C)[C@@H](O)[C@]1(C)O 239235360 VVQPQMFPGLLGTE-ILQUJKSZSA-N 732.953 1.671 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 260714398 CIJOXGZUFCFLLL-MRXNPFEDSA-N 491.566 1.349 0 40 JDAB COCCNC(=O)[C@H]1C[C@@H](NC(=O)Nc2cccc(OC)c2)[C@H](c2cnc(C(C)C)[nH]2)[C@@H]1O 2332241914 HVYWISIKSQBOJK-ONCXSQPRSA-N 459.547 1.959 0 40 JDAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)c(C)c3cc2c1C 2111271 FDZHPUCQYXFUOE-UHFFFAOYSA-N 485.493 1.139 0 40 JDAB biogenic Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1C1(C3)C(=O)N(C)C(=O)N(C)C1=O 2337560 LXEBNVQIJPAGSV-SFHVURJKSA-N 457.490 1.700 0 40 JDAB CCOc1cc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)ccc1O 8716674 NHQTUYSVWWJWHH-UHFFFAOYSA-N 464.525 1.993 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1cc(C)ccn1 8747513 RDJDVWGPVANSKT-UHFFFAOYSA-N 494.595 1.730 0 40 JDAB CCCCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1 8755336 LOTXHPAGEHAVKT-UHFFFAOYSA-N 457.574 1.937 0 40 JDAB CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)NC(=O)N[C@@H]1C 9493658 GTAJOAFQGNVWPC-CYBMUJFWSA-N 461.496 1.180 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9577688 VWWWXFJJXGJNAJ-FQEVSTJZSA-N 479.530 1.312 0 40 JDAB COc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1OC 11131447 ZCYBHIQXIGPWEF-OAHLLOKOSA-N 478.523 1.909 0 40 JDAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)c1 12535599 MWYBTQRCIIALEN-OAQYLSRUSA-N 475.505 1.974 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cn2c(CO)nc3ccccc32)CC1 12556580 FESQRDIULLPTFP-UHFFFAOYSA-N 458.540 1.654 0 40 JDAB CCN(C(=O)CN(C)Cc1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13117807 BOWBHGYLZPIEAT-UHFFFAOYSA-N 465.510 1.381 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 14141953 RXSXOYQLHRZBQU-INIZCTEOSA-N 451.574 1.429 0 40 JDAB CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 14244306 UMXAWVQYOINIRE-UHFFFAOYSA-N 471.988 1.785 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2)C[C@@H](C)O1 15182591 PBLICBPHKGCVAP-HZPDHXFCSA-N 472.519 1.938 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16428747 XBSXZRQQTFAEOB-UHFFFAOYSA-N 487.578 1.923 0 40 JDAB CNC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)ccc1OC 20488615 ULCTUBZNZWRSDR-UHFFFAOYSA-N 471.557 1.551 0 40 JDAB CCOC(=O)C1CCN(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)CC1 21136511 ZRXCWPLSVRPOMM-WNSKOXEYSA-N 465.547 1.468 0 40 JDAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)N4CCOCC4)CC3)cs2)cc1 22931509 JHTABAGSIZYORS-UHFFFAOYSA-N 457.600 1.609 0 40 JDAB CN1CCN(C(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1 23873232 GRFJDMMVFOOPIL-UHFFFAOYSA-N 470.595 1.280 0 40 JDAB Cc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)n2ncnc2n1 30659941 PGZLXMOBGMZWHQ-UHFFFAOYSA-N 469.571 1.570 0 40 JDAB COc1ccccc1CNS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 31772781 QPEJKJBNETVWLB-QGZVFWFLSA-N 459.567 1.135 0 40 JDAB O=C(CCN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 32870922 XWNUJUQGFNNBBB-UHFFFAOYSA-N 461.519 1.721 0 40 JDAB O=C(CNc1ccc2nc3n(c(=O)c2c1)CCC3)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 40105315 MWTBUBWYSAFBEI-UHFFFAOYSA-N 483.550 1.414 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](C)Cn3nc(C)cc3C)cc2)CC1 40142486 IRIXHSIMBJWVIS-MRXNPFEDSA-N 461.588 1.419 0 40 JDAB CCN1C(=O)[C@H]2[C@@H](C1=O)N1[C@@H](c3cccs3)[C@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@H]2c1cccs1 100772095 SVAQKVSUTSVFQJ-LMMHAMTPSA-N 470.576 1.885 0 40 JDAB Cc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1N(C)S(C)(=O)=O 224338148 MYFKBJKTIHPWLH-UHFFFAOYSA-N 495.623 1.984 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1C 226060601 FTZHCFKYPZLGAY-UHFFFAOYSA-N 469.585 1.869 0 40 JDAB CCOC(=O)CNC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5 253504004 BZFQPXQZBYDBBG-KBJFNHGHSA-N 468.550 1.595 0 40 JDAB biogenic,in-vitro O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3327219 USNOQJLDUAANHU-UHFFFAOYSA-N 477.608 1.620 0 40 JDAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ncccn5)CC4)ccc3c2=O)cc1 4791517 VUGYRQMMZWOJIG-UHFFFAOYSA-N 472.505 1.499 0 40 JDAB Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)CC2)nc(C(C)C)n1 9666791 FPPXQQQOSKLHIA-VWLOTQADSA-N 478.553 1.787 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764227 DHNRFNOZMCIQRT-OAQYLSRUSA-N 477.970 1.869 0 40 JDAB CC(C)(C)OC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C 12652370 XAWIUNFUPFQLNY-MRXNPFEDSA-N 451.520 1.402 0 40 JDAB biogenic CCn1c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 13058102 FHYALGJKAFJIDG-UHFFFAOYSA-N 497.668 1.875 0 40 JDAB CCN(CC(=O)NC(C)C)C(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O 13074123 OIVGBXAXCAYNPK-UHFFFAOYSA-N 482.585 1.437 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CC[C@@H]2NC(=O)NC2=O)sc2c1CCCC2 13134431 QDHZPPYDKKVJLZ-PWSUYJOCSA-N 451.501 1.662 0 40 JDAB COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1C(=O)N1CCOCC1 13671306 FSSXBTDGUHPWCF-QZTJIDSGSA-N 453.605 1.814 0 40 JDAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)cc1C(=O)N1CCOCC1 13671310 FSSXBTDGUHPWCF-HDICACEKSA-N 453.605 1.814 0 40 JDAB Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N(C)CCc1ccncc1 13693450 MMNNVWORLIRIOJ-UHFFFAOYSA-N 451.570 1.956 0 40 JDAB CN(CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)C1=NS(=O)(=O)c2ccccc21 14231319 YWXMZSRZWASTSK-UHFFFAOYSA-N 484.534 1.673 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1 14246660 RVILFCNRWYFOGY-UHFFFAOYSA-N 453.605 1.905 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 15956656 MARVFLGYQKGNLD-FAODYONGSA-N 452.898 1.526 0 40 JDAB biogenic COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 16022094 XHTCCVSZASATDB-USOJFOEWSA-N 499.951 1.701 0 40 JDAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 17760219 QENWYBJSOATMMX-INIZCTEOSA-N 487.534 1.644 0 40 JDAB C[C@@H]1Cc2cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)ccc2N1S(C)(=O)=O 20002307 RUYUKEHALPESRK-CQSZACIVSA-N 469.610 1.605 0 40 JDAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(CC(=O)N2CCOCC2)CC1 20740009 QAAXOHMJQBMYQV-IBGZPJMESA-N 465.348 1.533 0 40 JDAB Cc1cccc(Cn2c(=O)c3c(nc4n(CCN5CCOCC5)c(C)c(C)n34)n(C)c2=O)c1 22406106 ONIISBHWTWDPPZ-UHFFFAOYSA-N 450.543 1.455 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nc2)CC1 35355033 MBEQQVIRXKYDIF-UHFFFAOYSA-N 477.612 1.557 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)c(N)n(Cc2ccccc2)c1=O 36408691 CDMXCWZSVUGQDP-UHFFFAOYSA-N 489.576 1.868 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2 222618587 NFYKXCOLCIISQU-HNNXBMFYSA-N 479.530 1.874 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 224716444 KNCOIXZEJQLKGJ-JTQLQIEISA-N 488.569 1.368 0 40 JDAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](CO)NC(=O)c3ccc(OC)cc3)n2C)c1 408595458 IXAYIVJQGGWJCA-GOSISDBHSA-N 499.549 1.805 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1 408656631 NQRMWTRRQDBUJK-HNNXBMFYSA-N 473.869 1.802 0 40 JDAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCN(C(=O)C2CC2)CC1 603843696 UULPGFFCTNOHIQ-IBGZPJMESA-N 459.543 1.247 0 40 JDAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O 2655277 IIQYNOKLFGJSHG-INIZCTEOSA-N 459.524 1.708 0 40 JDAB Nc1nc2[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c(=O)[nH]1 6445563 IRWBHPCJGAHGDT-UHFFFAOYSA-N 477.572 1.524 0 40 JDAB CSCC[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12 8764790 KQOFFOBKIXVTCK-IBGZPJMESA-N 459.591 1.993 0 40 JDAB biogenic O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1ccccn1 9341168 OJJLAUXYCHJZHZ-UHFFFAOYSA-N 488.595 1.310 0 40 JDAB O=C(CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O)NCc1ccc2c(c1)OCO2 9419231 UAFMMYVFPNREJG-UHFFFAOYSA-N 450.495 1.618 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(F)c1)c(=O)n2Cc1ccccc1 9631970 HISVXQVZWDSMHF-UHFFFAOYSA-N 451.458 1.832 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 9664344 LXUORNQZYHZTQI-UHFFFAOYSA-N 459.480 1.474 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@H](c2cccs2)N2CCc3ccccc32)cc1 9708340 GDHFSBVGFSXSHH-OAQYLSRUSA-N 498.630 1.974 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 12467182 ANSNOXOKYIQQHN-LJQANCHMSA-N 483.550 1.989 0 40 JDAB CCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)c1=O 12749155 KIFKYZXZUNTSLY-UHFFFAOYSA-N 469.525 1.691 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4=O)cc3)CC2)cc1 12796925 SVRYOLMLQCPBSY-UHFFFAOYSA-N 484.578 1.629 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 13164746 FMKNLMOOEKMAOT-ZHRRBRCNSA-N 477.539 1.141 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(=O)[nH]c1=O 14670028 AMJQUQZSXLVZHX-GOSISDBHSA-N 455.559 1.957 0 40 JDAB Cc1cc(N2CCN([C@@H](C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)n1 15033116 IHQIJLOJJSZVDJ-SFHVURJKSA-N 474.631 1.425 0 40 JDAB COc1ccc(OCC(=O)NCCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 15730003 YIAILOOKUVNERN-UHFFFAOYSA-N 463.556 1.205 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959821 SUTBASSTIJUPRM-BKJGLDIHSA-N 466.925 1.487 0 40 JDAB biogenic Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013101 SRVZEVYTLGSSDP-VGHKVXAASA-N 470.888 1.584 0 40 JDAB Cn1cnc2c1c(=O)n(CC(=O)NCCSCc1ccc(Br)s1)c(=O)n2C 18161314 QOLMROXTCONZAA-UHFFFAOYSA-N 472.390 1.307 0 40 JDAB O=C(NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1)C(=O)NCc1ccco1 19831181 UGICUZRFPBHBJF-UHFFFAOYSA-N 463.332 1.233 0 40 JDAB COc1ccc([C@H]2N(C(=O)CN3CCN(C)CC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 19900246 UFZYCAXLZVLSMC-DEOSSOPVSA-N 472.611 1.783 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CNC(=O)c3ccc(OC)cc3)ccc21 21979250 JHKPKOBHUGHHEJ-UHFFFAOYSA-N 460.508 1.563 0 40 JDAB COc1ccccc1N1C(=O)C[C@H](N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 22531801 RLSVSUMBHNGLJP-LAUBAEHRSA-N 451.479 1.311 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCCCn2c(=O)[nH]c3ccccc32)[C@@H](C)O)cc1C 32911027 HKKMTJZNJQTHOX-UZLBHIALSA-N 461.540 1.608 0 40 JDAB C[C@H]1CN(C(=O)C2CCN(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)C[C@@H](C)O1 32927186 HEUUGABSFSRRGQ-LVCYWYKZSA-N 469.648 1.293 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)NCCc2c[nH]c3ccccc23)cc1 36365150 BAJYRMVRXNFBPA-OAQYLSRUSA-N 454.552 1.714 0 40 JDAB Cc1nc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2)cn1C 62588278 VGFJQMTXFFQLGL-UHFFFAOYSA-N 491.570 1.013 0 40 JDAB CCNS(=O)(=O)c1cc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)ccc1OC 222912679 MZLZZKMVKLSQQU-UHFFFAOYSA-N 455.558 1.010 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)s1 224231959 WJROBNVDSYNYHW-UHFFFAOYSA-N 462.600 1.930 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 225224686 ZAQORWFLISWXIZ-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)c1 225658365 KUKDDXAGLQSKFN-MRXNPFEDSA-N 473.551 1.782 0 40 JDAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@@H](Cc2ccc3nccn3n2)C1 257238530 HLLOYNDMMYTMBI-SFHVURJKSA-N 451.527 1.721 0 40 JDAB CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)Nc1ncc(Cc3ccccc3F)s1)C[C@@H]2O 257316367 VFHAUUWRHFZOIJ-RXVVDRJESA-N 482.603 1.672 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408694558 JRAZFDIJYSTJKF-UHFFFAOYSA-N 456.423 1.943 0 40 JDAB O=S1(=O)C[C@@H](O)[C@H](N(CCNC(=S)Nc2ccccc2)C(=S)Nc2ccccc2)C1 575420891 KTKRDKIICPVIJP-QZTJIDSGSA-N 464.638 1.830 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1NC(C)=O 575426687 YGACGHZLZFNMLR-ROUUACIJSA-N 469.541 1.024 0 40 JDAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@@H]3CS(=O)(=O)C[C@H]3O)C(=O)[C@@]12C 1547138586 CVAGWHDIFFNQHS-VJBOLBCHSA-N 474.491 1.332 0 40 JDAB biogenic Cn1c(=O)c2c(nc(Sc3ncn(Cc4ccccc4Br)n3)n2C)n(C)c1=O 717763 ZPGNSXQVOWDJGA-UHFFFAOYSA-N 462.333 1.524 0 40 JDAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3275256 NXTITQCEWUHFET-UHFFFAOYSA-N 478.910 1.814 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1C 9600463 LGTFGIYQYUSQPS-HXUWFJFHSA-N 461.540 1.092 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 9806670 WLEGWPKZCMQHGO-MRXNPFEDSA-N 475.523 1.010 0 40 JDAB CC(C)(C)NC(=O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 12389758 DYRCMYURXOMWCM-ZDUSSCGKSA-N 453.590 1.513 0 40 JDAB CCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1-c1ccc(OC)cc1 12602078 QBJOEXTYQMGTPV-UHFFFAOYSA-N 455.544 1.903 0 40 JDAB O=C(Nc1cccc(I)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12747575 BIONHFPCZLBRRI-GFCCVEGCSA-N 461.281 1.395 0 40 JDAB O=C(Cn1cnc2cc(Cl)ccc2c1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12863691 FHHLXTJCGYQCFE-HXUWFJFHSA-N 468.897 1.561 0 40 JDAB COCCN(C(=O)COC(=O)C[C@@H](C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13021393 WIUUTAUOYXMBSG-GOSISDBHSA-N 494.548 1.884 0 40 JDAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N([C@H](C)CC)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 13038617 QDIVRZQWCXGQLB-TZIWHRDSSA-N 499.699 1.760 0 40 JDAB COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 13102127 ZESXGRGODOHSAN-UHFFFAOYSA-N 467.569 1.739 0 40 JDAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)c(C)c13)CCC(C)(C)O2 13692792 HLLGBHFMINZYGR-HUUCEWRRSA-N 465.524 1.030 0 40 JDAB COc1ccc(N(CC(=O)N[C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1 14123428 XATKEYSSMKLHFA-INIZCTEOSA-N 452.554 1.502 0 40 JDAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCCC1)CS2 15316215 HCPLTINMCMLTKG-DENIHFKCSA-N 494.639 1.700 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nnc(-c4ccccc4)n3)CC2)cc1 19313627 HAYRUEPOWMUROS-UHFFFAOYSA-N 454.512 1.076 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1 19856492 BRNRBKUYXUEUSC-INIZCTEOSA-N 461.540 1.961 0 40 JDAB COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 20428144 NPNBIAUNDYKTBJ-UHFFFAOYSA-N 457.439 1.302 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 20483067 NGPGHKPIONBFOR-MRXNPFEDSA-N 499.636 1.808 0 40 JDAB COc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 21817365 VDYMKKMRUPVTMC-SFHVURJKSA-N 463.943 1.987 0 40 JDAB CNCCCN1c2ccccc2CCc2cc(C[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21 21981185 YBECLAPYJLHGMF-LKTXNROYSA-N 456.539 1.010 0 40 JDAB Cc1nc(SCC(=O)N2CCN(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 22357542 GHDQSQQQQVEMFN-UHFFFAOYSA-N 496.637 1.891 0 40 JDAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1C(=O)N[C@H](CC(=O)N2CCCC2)C1=O 32810270 WSHPIRXAOIIYDT-OAHLLOKOSA-N 478.571 1.995 0 40 JDAB COc1ccc(OC)c(CN2CCN(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)c1 32862996 HGGXZLAYIKOMRX-MRXNPFEDSA-N 462.572 1.940 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCN3C(=O)NC4(CCCC4)C3=O)CC2)c1C 36389543 WQTGAKCRFLPKDZ-UHFFFAOYSA-N 455.559 1.641 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc(C(=O)OC)c1 40388939 MJGDYCMWHKAJIQ-LRDDRELGSA-N 497.508 1.644 0 40 JDAB COC(=O)[C@@H](NC(=O)CNS(=O)(=O)c1ccc(OC)cc1)C12CC3CC(CC(C3)C1)C2 48252197 CWRPGFLNEDKDGR-AIRYCRCHSA-N 450.557 1.848 0 40 JDAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 102990702 WWZNIRRWRFHNQZ-HDICACEKSA-N 453.930 1.917 0 40 JDAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 223860369 CVPDVTCPODKFTH-LIRRHRJNSA-N 452.554 1.885 0 40 JDAB O=C(COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1ccccc1 408573421 BIBZIGKUDBIONZ-HXUWFJFHSA-N 480.565 1.896 0 40 JDAB CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575424660 VEQWLHFJGVCDOK-GHMZBOCLSA-N 477.196 1.380 0 40 JDAB COc1ccc(OC)c(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1 3295676 NREFZJOCYGOYCA-BLVKFPJESA-N 471.915 1.811 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3343182 LPMBOTFJMQAOJL-HSZRJFAPSA-N 468.535 1.803 0 40 JDAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc2c(c1)OCO2 9119572 QCNLYOQTFWJMPO-UHFFFAOYSA-N 490.534 1.228 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 9223984 USTGDLFXKRYWHA-JOCHJYFZSA-N 470.507 1.228 0 40 JDAB C[C@H](CSc1nc2ccccc2o1)Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C 9518767 QBAVNWKMLWKJTR-ZDUSSCGKSA-N 497.581 1.695 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNC(=O)c1cccc(OC(F)F)c1 9583066 VXGITALZOXSWNK-UHFFFAOYSA-N 472.422 1.978 0 40 JDAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@H]1CC(=O)N(c2ccccc2F)C1 12772344 PCWYCHGMGLNDEK-AWEZNQCLSA-N 465.478 1.977 0 40 JDAB O=C(COC(=O)c1ccc(F)cc1F)NCCNC(=O)COC(=O)c1ccc(F)cc1F 12774438 JDKZCIGIGNJEGB-UHFFFAOYSA-N 456.348 1.489 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1CCc1ccccc1)N1CCOCC1)OCO3 13511683 SBMUURJBKAYXTH-QFIPXVFZSA-N 460.494 1.908 0 40 JDAB CCc1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)CC1=O 14247769 PREPZAQDTLTQFY-QGZVFWFLSA-N 473.551 1.967 0 40 JDAB O=C1[C@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccc(Br)cc21 20572395 QXYVMUHKWBRZGT-CBBYRDHQSA-N 460.328 1.855 0 40 JDAB CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c2ccccc21 40072467 DQMODGVLYVFRRL-RTBURBONSA-N 493.630 1.101 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)C[C@@H](O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 44140484 PCRONUPUDPATNY-GOSISDBHSA-N 473.548 1.232 0 40 JDAB COCC(=O)Nc1ccc(NC(=O)CS(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1 58306663 NBBZNRDGZQGMQL-UHFFFAOYSA-N 460.556 1.670 0 40 JDAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCN(c2ccccn2)CC1 72329746 YWZUOLZJGYQVHV-UHFFFAOYSA-N 489.492 1.536 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)s3)C2)n(C)c1=O 77177481 OHJVTYTXZNAGTD-ZDUSSCGKSA-N 483.529 1.498 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)c1 96302097 PCPRGHSXDPGTFY-HSZRJFAPSA-N 481.572 1.920 0 40 JDAB CC[Sn](CC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O 195910376 BBZMTGDMQUXVFH-UHFFFAOYSA-L 459.221 1.710 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222414220 DQSCSOQCQNFXPI-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 222655790 CIXODMNQARGMSW-UHFFFAOYSA-N 483.612 1.403 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245285112 VWCVUHYRRHONCE-XQPJFTJZSA-N 485.873 1.153 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCN3CCCC3=O)CC[C@@H]2Oc2ccc(F)cc2)CC1 257250321 JMBARZDFIVUCOS-UGKGYDQZSA-N 474.577 1.598 0 40 JDAB CC(=O)N1CC[C@@H](O)[C@@H]2[C@@H](C1)N(C(=O)CCc1c(C)nc(N)nc1C)C[C@H]2c1ccccc1 257311271 UITAMEJFKZMYAH-NXYDZRKXSA-N 451.571 1.832 0 40 JDAB COc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)c(OC)c1 408613281 WCPLOZPURBDQIP-UHFFFAOYSA-N 463.556 1.348 0 40 JDAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)COC)CC2=O 958317718 HMUZMWXTEAYSCV-PMACEKPBSA-N 473.570 1.228 0 40 JDAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3cccnc3)C2)n(-c2nc3ccccc3[nH]2)n1 2332241651 SCVLVZSDDZIQPM-GDIGMMSISA-N 453.528 1.823 0 40 JDAB O=C([C@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCCCC1 8862228 FMEZBCUYVRIDCN-LJQANCHMSA-N 456.524 1.291 0 40 JDAB C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)C1 9157066 FTPKQUZYBTVXGI-HNNXBMFYSA-N 481.586 1.438 0 40 JDAB O=C(Cn1c(=O)cnc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9245188 GWJYKVSJKJHEJR-UHFFFAOYSA-N 497.577 1.656 0 40 JDAB CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O 9377591 LFSXUAJELWFMGF-UHFFFAOYSA-N 453.343 1.872 0 40 JDAB COc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC 9410806 OXIMMKKMXVIEJO-UHFFFAOYSA-N 457.531 1.219 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9576447 PPAUCDXCSPSKFT-FQEVSTJZSA-N 463.531 1.428 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(N2CCCC2=O)c1 9579714 FWEVZPUZNUWJBU-UHFFFAOYSA-N 489.550 1.860 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n(C)c1=O 9613431 LLRUXNRXGQBNCQ-UHFFFAOYSA-N 461.504 1.355 0 40 JDAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9666463 OTINSCBZEGEBAK-AUSIDOKSSA-N 455.536 1.785 0 40 JDAB Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 9671631 OUDIFADKZYIXRF-KRWDZBQOSA-N 484.527 1.395 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccccn1 9715322 AHOOROABUMZYCU-IBGZPJMESA-N 462.547 1.895 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1 9764182 KRXDRUIBZPVFHE-HXUWFJFHSA-N 463.943 1.561 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1 10778264 JMBNWYGNFOEJCA-UHFFFAOYSA-N 474.583 1.300 0 40 JDAB CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12377845 DWFUJLNDNATWOD-AANPDWTMSA-N 466.439 1.351 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1 12568628 PJNWMGUBEMHKFI-QZTJIDSGSA-N 453.495 1.934 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1 12809385 KXENAVIOYSJAQQ-INIZCTEOSA-N 457.556 1.807 0 40 JDAB CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCN(C)C)c(=O)c2cc3c(cc21)OCO3 12892455 ISAAZDLJDLAVDS-INIZCTEOSA-N 462.572 1.279 0 40 JDAB biogenic CC(C)CN(CC(C)C)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21 12907730 YWKCBCQFCLMHPW-UHFFFAOYSA-N 453.565 1.021 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21 13143476 HTFUALRVBWXBOM-UZYVYHOESA-N 462.534 1.874 0 40 JDAB COc1ccccc1CC(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14232817 OJFNSMGCPGAKMP-INIZCTEOSA-N 462.524 1.829 0 40 JDAB COc1ccccc1NC(=O)Cc1noc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 16046973 ZLOFNCCKHMSZTE-OAQYLSRUSA-N 493.520 1.744 0 40 JDAB CCOc1cc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCC2)ccc1OCC(=O)N1CCOCC1 16916312 JGEYHIZEPRUCPW-MRXNPFEDSA-N 491.541 1.637 0 40 JDAB COc1ccc(CCNC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1 18524917 NLQKOCHXAXHGLZ-KRWDZBQOSA-N 478.640 1.866 0 40 JDAB Cc1c(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 20458339 HVNPUEYIKYSFQP-UHFFFAOYSA-N 461.519 1.875 0 40 JDAB C[C@H](NC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1ccc2c(c1)OCCO2 21338260 IBPFYQANGMKIGC-USGALAMMSA-N 459.499 1.679 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)cc1 32935280 LQPVBBJNZPHICV-FQEVSTJZSA-N 480.568 1.573 0 40 JDAB CCCCN(C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 103024770 ZSZGPKRPBOBWHG-HZPDHXFCSA-N 459.547 1.393 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)c1 107169695 QNECBBMBNLEURK-SOLBZPMBSA-N 482.470 1.665 0 40 JDAB CC1(C)O[C@@H]2C[C@@H](O1)[C@]1(CO)[C@H]3[C@H](O)C[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@]1(O)C2 123315095 NLEDTDHSTUAHAH-GXXPAAANSA-N 478.582 1.432 0 40 JDAB O=c1c(-c2ccc3ccccc3n2)coc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 253498256 SOJCSFAYZGNMEP-PJKILVJMSA-N 451.431 1.187 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1OC 409196876 RRVNLVSZXZLLHL-IBGZPJMESA-N 478.567 1.899 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NC[C@@H]1CCCO1)OCCO3 891226 RRTGWYIEYNISGJ-IBGZPJMESA-N 488.610 1.487 0 40 JDAB O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccncc2)C3=O)cc1 2368020 VJKDCLXDWHRRTG-UHFFFAOYSA-N 451.416 1.554 0 40 JDAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 2406061 FNTOWJRNPABEEB-KRWDZBQOSA-N 490.563 1.077 0 40 JDAB O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)ccc1Cl 2615932 FULNNTZADQUDQI-UHFFFAOYSA-N 450.947 1.795 0 40 JDAB Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1-c1ccco1 2661654 UBDNTOOPOHGOKS-UHFFFAOYSA-N 482.975 1.531 0 40 JDAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCN(C(C)=O)C2 2725225 GLZOTGHPTZKBQH-UHFFFAOYSA-N 464.569 1.515 0 40 JDAB CCN(CC)c1nc(NNS(=O)(=O)c2ccc(NC(C)=O)cc2)nc(N(CC)CC)n1 8615725 NOPSBMXBUVPVNY-UHFFFAOYSA-N 450.569 1.828 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 8860900 DTZVPSAKWAUIJB-XMMPIXPASA-N 466.494 1.700 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)N3CCCC3)CC2)cc1 9340474 XUIVZZOJUVXPFA-UHFFFAOYSA-N 450.561 1.174 0 40 JDAB CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9464449 DESOGBHYVCPLTP-FQEVSTJZSA-N 499.527 1.990 0 40 JDAB COc1ccc(/C=C/C(=O)OCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1 9584809 XAZRRKYHJRDJQF-VQHVLOKHSA-N 486.502 1.526 0 40 JDAB O=C(NCCc1ccccc1F)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 9714418 GRLDHUKOXTZWPW-UHFFFAOYSA-N 459.499 1.661 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc(OC)c1OC 11906379 IWKNBMZLFUUUOD-UHFFFAOYSA-N 456.498 1.580 0 40 JDAB COc1ccc(CC(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OCCc2ccccc2)cc1 12137534 TZDRQUFMRMWYEF-FQEVSTJZSA-N 469.563 1.615 0 40 JDAB O=S(=O)(NCc1ccccc1CN1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12683691 MNWZPPSBKVCDMJ-UHFFFAOYSA-N 479.624 1.782 0 40 JDAB O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(I)cc1 12776079 BZVVMFLNAQNOOA-NFAWXSAZSA-N 477.324 1.637 0 40 JDAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12928378 CGIZBURHGCQMCA-UHFFFAOYSA-N 487.435 1.838 0 40 JDAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 13121252 VESYCDRRQUSVKO-HNNXBMFYSA-N 496.592 1.835 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 13640098 KRAWUXYFWAIDER-MOPGFXCFSA-N 468.514 1.109 0 40 JDAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 14242829 PUYJJJIHMPQUPM-UHFFFAOYSA-N 467.931 1.825 0 40 JDAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 14817737 YTRJLKDMERCADU-UHFFFAOYSA-N 487.987 1.620 0 40 JDAB Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc4nc(C)sc4c3)CC2)n1 17012829 WLCROXVTQKHNAP-UHFFFAOYSA-N 487.655 1.966 0 40 JDAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C(C)C)cc2)CC1 20803119 YTMDINODTSPVJK-HXUWFJFHSA-N 473.574 1.240 0 40 JDAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@H]3CCCO3)c2)S1 21328830 ZNTIFRFHRBXQRP-QZTJIDSGSA-N 490.582 1.807 0 40 JDAB O=C(CSCC(=O)Nc1ccc(F)cc1)NCc1ccccc1S(=O)(=O)N1CCOCC1 22196986 WWRBCPRDVLGLJY-UHFFFAOYSA-N 481.571 1.835 0 40 JDAB CN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 22373445 DHSOANQQOPXASP-HNNXBMFYSA-N 450.586 1.200 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1 22919149 FALXRPCBKHYZKS-UHFFFAOYSA-N 481.553 1.925 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 22921634 VKOLIOBPXMIIEL-UHFFFAOYSA-N 491.658 1.430 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O 23123077 QUQOHHZFLYSPGD-UHFFFAOYSA-N 455.558 1.659 0 40 JDAB CC(C)CN1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 23718538 QNHLQWZXQCMKRZ-QHCPKHFHSA-N 492.686 1.345 0 40 JDAB Cc1nnc(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)c2ccccc12 25006445 PUJDVRYJSRMDJD-UHFFFAOYSA-N 454.556 1.681 0 40 JDAB O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 25402828 DOCHZQJMYZYEKL-LJQANCHMSA-N 472.571 1.781 0 40 JDAB CCn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555713 UURVBDITWPOEIR-UHFFFAOYSA-N 474.514 1.838 0 40 JDAB O=C1NC(=O)C2(CCN(C(=O)C[C@H](NS(=O)(=O)c3ccccc3)c3ccc(Cl)cc3)CC2)N1 32881957 XQSUJOXHQOTRDL-SFHVURJKSA-N 490.969 1.950 0 40 JDAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 35361539 JZLDFDQDDROWRC-OVCLIPMQSA-N 486.550 1.724 0 40 JDAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 53517410 BRZCRZLBBZYGIB-OAHLLOKOSA-N 469.567 1.678 0 40 JDAB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1NS(C)(=O)=O 224459281 SCRXPKRVXMLJSO-UHFFFAOYSA-N 497.595 1.196 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c1 408659474 SNNHDQRPNSDWIE-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB COCCCNC(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409375476 LKVQYQDTIGARIL-UHFFFAOYSA-N 454.936 1.900 0 40 JDAB COc1c2c(c(Br)c3c1[C@H](CC(=O)NCCN1CCOCC1)N(C)CC3)OCO2 1547139396 PFQBLKOXKHGQOZ-AWEZNQCLSA-N 470.364 1.554 0 40 JDAB biogenic COc1ccc(NC(=O)CCNC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1 2667103 XCUYVNNGSQRJGV-ZMIKWESLSA-N 450.488 1.537 0 40 JDAB biogenic O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 3415358 ZBADERWDVDHTQC-QGZVFWFLSA-N 452.554 1.894 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CSC)o3)cc2)CC1 8684031 CVZKNWVSTFKHPP-UHFFFAOYSA-N 469.545 1.648 0 40 JDAB CC[C@@]1(C)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O 8746043 AWENYNYPDFUSSE-GOSISDBHSA-N 476.477 1.858 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(CCC(C)C)C3=O)CC2)c(C)c1 8885832 YKLOCAZFZHODPS-HSZRJFAPSA-N 478.615 1.883 0 40 JDAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1 9128716 WMHZPRXUAXFBKY-UHFFFAOYSA-N 498.580 1.620 0 40 JDAB COc1cc(C(=O)OCC(=O)NC(=O)c2ccccc2Cl)ccc1OCC(=O)N1CCOCC1 9493743 BRBWFURFRLDUDS-UHFFFAOYSA-N 490.896 1.700 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)CC1 9502150 UXGDJKNXKYHNLY-APWZRJJASA-N 460.556 1.734 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@@H]1COc2ccccc2O1 9583643 UREINHBAGNNNNV-QFIPXVFZSA-N 489.550 1.323 0 40 JDAB O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9822961 XASWMCQHALBIFB-GOSISDBHSA-N 474.496 1.950 0 40 JDAB COc1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C 10873544 GSDKHUOHJBIKTF-RHSMWYFYSA-N 479.555 1.307 0 40 JDAB COC(=O)Cc1c(C(=O)OC)sc2nc(CSc3nnnn3Cc3ccco3)[nH]c(=O)c12 11681099 IQYGTNVASUTQFH-UHFFFAOYSA-N 476.496 1.407 0 40 JDAB CCOC(=O)C1=C(COC(=O)Cc2n[nH]c(=O)c3ccccc23)NC(=O)N[C@@H]1c1cccs1 12400056 MZLYOHMULDCJFT-LJQANCHMSA-N 468.491 1.942 0 40 JDAB Cc1ccc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1I 12820452 BOLSBZOXGQKYIO-GFCCVEGCSA-N 475.308 1.704 0 40 JDAB COCCN(C(=O)CNc1ccc(C)c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12822548 NXHUNCMEUNIKTF-UHFFFAOYSA-N 451.527 1.875 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C 12858758 XAMOBDSFFLWTKR-UHFFFAOYSA-N 470.573 1.321 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 19867442 AWDBNDULGGYKJZ-UHFFFAOYSA-N 484.575 1.278 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccccc1 19899531 ZITHJOUPPHLFMP-FCHUYYIVSA-N 464.522 1.939 0 40 JDAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)c1 23111758 ILZXKTSURSUUPF-UHFFFAOYSA-N 451.570 1.843 0 40 JDAB CCc1ccc(C(=O)N2CCN([C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 23148136 QNRONRFHMPIJDQ-NRFANRHFSA-N 498.649 1.928 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCN(Cc3ccc(Cl)s3)CC2)cc1 28883045 NRYLBKLBWSAXAM-UHFFFAOYSA-N 471.048 1.916 0 40 JDAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C(=O)N1CCNC1=O 32776124 SLYJOJJQQVAOOV-UPJWGTAASA-N 473.935 1.235 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)NCc1cccnc1-n1ccnc1 32803403 IYBXUZLCYVWDCT-UHFFFAOYSA-N 456.528 1.288 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)C1 35349093 BSYBJGQXCBOCQP-PMACEKPBSA-N 476.643 1.733 0 40 JDAB Cc1nc2c(C(=O)NCCN3CCOCC3)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 35683022 PXMQZKCJSKUPNB-INIZCTEOSA-N 473.555 1.421 0 40 JDAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c(Cl)c1 38828100 GNSKMANXHWJPIT-LBPRGKRZSA-N 458.906 1.498 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)CC(=O)N3)CC1 38828201 KAUNOAZRAZUCOY-KRWDZBQOSA-N 496.524 1.572 0 40 JDAB Cc1ccc(C(=O)CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 40151719 NGHQOWFFZFDWSS-UHFFFAOYSA-N 471.579 1.657 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)OCc3ccccc3)s2)CC1 70634938 QBOYHZKUPOEGAS-UHFFFAOYSA-N 470.598 1.984 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 100025302 LQUOFIYDQCWQOO-HRLGVUPISA-N 450.241 1.714 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)CC2)cc1 225790987 AEEQVQNLSDAHMY-UHFFFAOYSA-N 487.629 1.526 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 226650601 RYBMSGIWMOKXAT-KEXUJGGDSA-N 457.435 1.553 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)CC3(CC(=O)O)CCCC3)CC2)OC[C@@H]1n1cc(F)c(O)nc1=O 257264792 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CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9637048 DWFUJLNDNATWOD-MNVIUDHYSA-N 466.439 1.351 0 40 JDAB NC(=O)C1CCN(C(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)CC1 9831237 KWNINXJFAHXRIC-UHFFFAOYSA-N 458.522 1.749 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)CN3C(=O)C(=O)N(CCc4cccs4)C3=O)ccc21 9876776 HKWLAZRKHQCQTJ-UHFFFAOYSA-N 475.548 1.677 0 40 JDAB COc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758158 YFPABWVQDZRYBM-OAHLLOKOSA-N 471.539 1.090 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2C)cc1 12557064 SDBLZHWZLLSJJZ-UHFFFAOYSA-N 450.546 1.802 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 12677733 PMUKHVHHIKZFEU-UHFFFAOYSA-N 488.566 1.211 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cnc2ccccc2n1 14228628 SAWIVOARXIVFNW-UHFFFAOYSA-N 455.540 1.883 0 40 JDAB C[C@@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14672051 ZATPVBCZJMAVHB-MRXNPFEDSA-N 495.579 1.137 0 40 JDAB O=C(CNc1ccccc1N1CCCC1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 15361334 KCEZQQBYSNGZJH-UHFFFAOYSA-N 458.540 1.885 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 16681183 XLIJHMYPAJBBCF-UHFFFAOYSA-N 466.523 1.048 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20033128 NXCOCVQUOZQUMN-UHFFFAOYSA-N 495.623 1.207 0 40 JDAB CC[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 21790373 NVOHWTWMNQFCKJ-HXUWFJFHSA-N 472.519 1.730 0 40 JDAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228999 DDGZUXOCEBLZGA-UHFFFAOYSA-N 465.959 1.967 0 40 JDAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1 22609671 MLOKMYKMZMCQCC-OAQYLSRUSA-N 483.544 1.312 0 40 JDAB COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(C(=O)O)cc3)N2C)cc1 22922939 VBSLDMLBSZWRDY-PWWKTKHKSA-N 494.592 1.863 0 40 JDAB biogenic,in-vitro COCCNS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)ccc1OC 22972363 KDCMLGOVNLUZLF-UHFFFAOYSA-N 479.530 1.357 0 40 JDAB CC(=O)c1ccc(N2CCN(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c(F)c1 28890968 WZEBKORUUOSIKN-UHFFFAOYSA-N 476.574 1.547 0 40 JDAB CCCCCn1nc(C(=O)O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 32776079 YWDMJDOYYRCOSV-CVEARBPZSA-N 463.556 1.778 0 40 JDAB Cc1ccc(S(=O)(=O)NCCCCC(=O)N2CCOCCOCCOCCOCC2)cc1 39988493 UZXRQBGUTCRSNY-UHFFFAOYSA-N 472.604 1.352 0 40 JDAB COCCNC(=O)CN1CCN(CCC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 40025020 ODTIZOXEMMNJFM-UHFFFAOYSA-N 452.555 1.626 0 40 JDAB Cc1c(NC(=O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 57315431 AWKFZNVPUVHGKG-UHFFFAOYSA-N 483.594 1.866 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414805 DHJHEWGKIVCYCN-NRFANRHFSA-N 468.510 1.917 0 40 JDAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCCCO[N+](=O)[O-] 68014132 YGMKQTIZFBBSRD-IHPCNDPISA-N 479.530 1.662 0 40 JDAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3cc(OC)ccc3[nH]c2=O)o1 96222628 POUXQUIXDVFNKG-KRWDZBQOSA-N 470.478 1.723 0 40 JDAB biogenic O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(NC[C@@H]3CCCO3)nc(N3CCOCC3)n2)C1 100138789 YZJWVFZLSAHUJK-KURKYZTESA-N 453.547 1.085 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]n4c3nc(=O)c3ccccc34)CC2)c1 103473069 AAEBWUIJPIPJMK-UHFFFAOYSA-N 497.533 1.340 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C 225041965 MCKLOOJTDCDFDU-UHFFFAOYSA-N 463.537 1.882 0 40 JDAB COC[C@H]1CCCN1C(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)N[C@@H](C)c3ccccc3)[C@@H](O)[C@H]2O1 225512848 UTZAIRVANGPJLU-BDSNPLCGSA-N 461.559 1.360 0 40 JDAB biogenic,in-vitro CC(C)c1nc2ccccc2n1CC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)nc(N)nc32)C1 257205848 BAVMXCOGZNDRCB-XDVIXQCFSA-N 493.572 1.049 0 40 JDAB Cn1c(CCCC(=O)N2CC[C@@H](n3cnc4c(N)nc(N)nc43)[C@](C)(O)C2)nc2ccccc21 257280218 OJYZXPJJPPAPCE-WAIKUNEKSA-N 463.546 1.425 0 40 JDAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H](C)O)CC3=O)cc2)cc1 408614460 CLUWLLLYIHBQEY-IAGOWNOFSA-N 455.511 1.953 0 40 JDAB O=C(CN1C(=O)N/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(F)cc1 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CKBATTHIDWZTTM-UHFFFAOYSA-N 463.537 1.644 0 40 JDAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)N[C@@H]1CCS(=O)(=O)C1 8879555 MZEJFQRSUGRQER-MRXNPFEDSA-N 461.927 1.168 0 40 JDAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 8952450 YRNJGNOEGRMQMA-PONJGIIJSA-N 468.462 1.676 0 40 JDAB biogenic COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1 9197170 PPJDCOFRAQJNOK-INIZCTEOSA-N 489.550 1.716 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2CC(C)C 9442210 NRJNJKPUMPANTH-UHFFFAOYSA-N 457.487 1.072 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3Cl)c2)CC1 9499177 LBXCWQQRZLWLGP-UHFFFAOYSA-N 493.969 1.666 0 40 JDAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9577557 RCABIRGJXXRJTL-IBGZPJMESA-N 467.494 1.177 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(Br)o1 9729012 SHLYHCFBCRUMRA-UHFFFAOYSA-N 474.308 1.444 0 40 JDAB Cc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC(C)C)cc1Br 10129045 YDXMVCGVTWFRHC-AWEZNQCLSA-N 456.362 1.914 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(NC[C@H]4CCCO4)nn3)CC2)cc1 10213301 KPWKXITWNPRHRU-GOSISDBHSA-N 460.560 1.537 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(OC)c1 11858348 DLYLQDHUEJEMOG-UHFFFAOYSA-N 456.498 1.580 0 40 JDAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12683999 BVWWERUXCGUWJY-AWEZNQCLSA-N 494.624 1.923 0 40 JDAB Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 12684087 USAFNGRFHJLUFV-UHFFFAOYSA-N 464.404 1.389 0 40 JDAB O=C(NCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)c1ccc(Br)o1 12750767 GJIKOVPBTBXHIK-UHFFFAOYSA-N 455.353 1.319 0 40 JDAB NC(=O)N[C@H](CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccccc1Cl 12976570 DIDOAIGXHMSZEB-GOSISDBHSA-N 480.974 1.777 0 40 JDAB CC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498798 XBLKEDIHVDFYMV-PGRDOPGGSA-N 484.557 1.656 0 40 JDAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3CCCN3CCOCC3)cc2c1 13510366 HFSDFLDSLKKJIC-UHFFFAOYSA-N 485.589 1.020 0 40 JDAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)c1 13565610 GYVOUTZKZVKLQH-FQEVSTJZSA-N 451.531 1.274 0 40 JDAB O=C(CNS(=O)(=O)c1ccccc1F)OCC(=O)N1c2ccccc2NC(=O)C12CCCC2 14123678 RVCIYUHHZKLKEA-UHFFFAOYSA-N 475.498 1.945 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 14670634 NUEOSFDBXYDKRW-UHFFFAOYSA-N 494.591 1.463 0 40 JDAB C=CCn1c(=C(C#N)C#N)s/c(=C\c2ccc(-c3ccc(S(=O)(=O)NC)cc3)o2)c1=O 15584152 LFDKXIHDISDPNA-ODLFYWEKSA-N 452.517 1.291 0 40 JDAB COc1ccc(OC)c(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 16215284 MVBNNISMVLMAEQ-UHFFFAOYSA-N 452.529 1.846 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)C1 18100880 UWSLZXJORLDWEE-HNNXBMFYSA-N 459.528 1.587 0 40 JDAB CCOc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 20519541 LCRAEGISGGHDQE-UHFFFAOYSA-N 466.542 1.486 0 40 JDAB CC(=O)c1ccc(N2CCN(C(=O)CN3CCN(CC(=O)Nc4cc(C)on4)CC3)CC2)c(F)c1 22834002 LFVXLHRMZQDCCU-UHFFFAOYSA-N 486.548 1.230 0 40 JDAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc2c(c1)OCCO2 22909106 LDOMNBCEZSXNGM-UHFFFAOYSA-N 486.594 1.956 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccs3)CC2)cc1OC 23736260 UCWTWBBNKHBSKV-UHFFFAOYSA-N 453.586 1.778 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 23872940 ZZAZVTOVUADAMZ-HSZRJFAPSA-N 487.578 1.192 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3nc(C)c(Cl)c3C)[C@H]2SC1 36007470 QBYLKYAIZJNCJE-HXEOFFAUSA-N 456.908 1.016 0 40 JDAB CCN(CC)c1ccc(NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1 102675288 PHSJUXAGTWHWCH-BHDDXSALSA-N 480.514 1.830 0 40 JDAB O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 217630708 UEKYUIWOLDXTBV-PYUNUYJDSA-N 457.533 1.779 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1 222836091 WNKOAVLPTNTGHK-UHFFFAOYSA-N 467.569 1.739 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COc2ccccc2/C=c2\sc3ncnn3c2=O)cc1 256028099 SWTUYZDZCIRTKU-WQRHYEAKSA-N 450.476 1.893 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)c3ccc(OCCN4CCCCC4)cc3)CC[C@@H]2O)c(O)nc1=O 257281730 OQSAUVOQECVMHC-VXKWHMMOSA-N 470.570 1.960 0 40 JDAB CC[C@]12CCCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 390822469 ZMQCYQNIMQXFOW-YHGKRWFNSA-N 458.555 1.865 0 40 JDAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)C(=O)N1CCOCC1 408601352 FVOYMKHVPUVVBD-GOSISDBHSA-N 477.558 1.963 0 40 JDAB Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)no1 408667210 SAPGEKSBHCMTME-XPKAMFKHSA-N 451.479 2.107 0 40 JDAB O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CC1CCCC1)CC2 1548888964 DKZWFYYSNKEYEB-UXHICEINSA-N 477.627 1.734 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 2617864 TYURXMZZMCUNKN-UHFFFAOYSA-N 489.959 1.026 0 40 JDAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc2c(c1)OCO2 3291266 IGYQNHUPUJAKDT-XBXARRHUSA-N 488.518 1.309 0 40 JDAB CC(C)(C)OC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O 4091766 YBYBJLGKQQDSSY-VQTJNVASSA-N 457.527 1.664 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)C[C@H](C)O1 8629527 KYVLAPQSQPQLNB-KBPBESRZSA-N 463.537 1.911 0 40 JDAB C[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 8682625 OZQVCHARCYRLTO-CQSZACIVSA-N 467.559 1.428 0 40 JDAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 9051325 BIWVZGKYOFYWQR-NEPJUHHUSA-N 476.584 1.529 0 40 JDAB NC(=O)[C@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9217500 CKKFRMYLTJBHRQ-OAQYLSRUSA-N 474.558 1.817 0 40 JDAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9387013 CKYASSLORBMQIV-UHFFFAOYSA-N 488.591 1.977 0 40 JDAB O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1cccc(-n2cnnn2)c1 9514680 YEYKSJJZKSZYSM-IBGZPJMESA-N 455.496 1.035 0 40 JDAB Cc1cccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc4c(c2)OCO4)CS(=O)(=O)C3)c1 10250548 FRMAQVPTFLLBDK-UHFFFAOYSA-N 468.491 1.593 0 40 JDAB COc1cc(OC)cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 11137786 DUXAJIRHBMBRSG-OAHLLOKOSA-N 478.523 1.909 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)CC1 11404708 RGVSSAZYKZBOQK-QGZVFWFLSA-N 477.539 1.248 0 40 JDAB COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1 12420461 PVGNDPBTWWLNIV-QNFRPBLGSA-N 489.488 1.636 0 40 JDAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n(C)c1C 12469977 GNRAZFHPGZDFKI-VXPUYCOJSA-N 453.542 1.334 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12916738 IWZTXPHTNDPJBL-OAQYLSRUSA-N 471.535 1.351 0 40 JDAB NC(=O)C1CCN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 13016766 NSCNSHZVIXUKRM-QGZVFWFLSA-N 457.556 1.447 0 40 JDAB COc1cc(OC)c(OC)cc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 13101583 GSWLMBBPZJMGFU-UHFFFAOYSA-N 468.503 1.802 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 13150924 QQJDZMLUQWQKEZ-IBGZPJMESA-N 463.531 1.428 0 40 JDAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1)NC[C@@H]1CCCO1 13503173 YGLISYANKNBAEZ-KRWDZBQOSA-N 457.980 1.685 0 40 JDAB Cc1sc2ncn(CC(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c(=O)c2c1C 14122206 ZSDNCGXLVILVGQ-UHFFFAOYSA-N 480.543 1.874 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 14129163 WSUAPGNQMKOAON-UHFFFAOYSA-N 457.464 1.530 0 40 JDAB Cc1ccc(NC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C)cc1S(=O)(=O)N1CCCCCC1 14226950 MPKIDZGWWQNSRF-UHFFFAOYSA-N 471.539 1.747 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CC1 14239987 MUVPLOKKSSPPTD-YLJYHZDGSA-N 480.583 1.882 0 40 JDAB O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)NC(N2CCN(c3ccc(F)cc3)CC2)=N1 14607029 GQFPWFPRDURIFC-SFHVURJKSA-N 453.474 1.602 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O 17440284 ZIZZUWNEYAIMGP-UHFFFAOYSA-N 496.955 1.686 0 40 JDAB Cc1sc2nc(SCC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)n(C)c(=O)c2c1C 19317673 PEAVWJXKYLSCRC-CQSZACIVSA-N 470.642 1.035 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl 20031451 PVJAFDAHALBZQB-GFCCVEGCSA-N 475.976 1.369 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1S(=O)(=O)C(F)F 22060686 DKJKWRXSQAWISL-SFHVURJKSA-N 495.504 1.606 0 40 JDAB CCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)[C@H]1CCS(=O)(=O)C1 23081022 NBQWCNDCXYOLOE-KRWDZBQOSA-N 488.628 1.530 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31643636 NQAMAYVEICNEFF-QHCPKHFHSA-N 484.534 1.903 0 40 JDAB C[C@H](OC(=O)CCN1C(=O)CCC1=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32777551 YHSTZCADOQQQBL-ZDUSSCGKSA-N 471.432 1.951 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c(NCc4ccco4)ncnc32)cc1 38484214 LOYOFPDPTVJOLV-UHFFFAOYSA-N 469.527 1.712 0 40 JDAB COC(=O)CN(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 40155509 VUZDNMRTZBCAGQ-IBGZPJMESA-N 471.535 1.102 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)CC2=O)c(OC)c1 49580871 CQQNFMLYPINUQT-SBUREZEXSA-N 495.532 1.568 0 40 JDAB O=C(CCn1c(=O)oc2ccccc21)NCc1cccc(NC(=O)CCN2CCOCC2)c1 58441290 MEINCBXGYPPONL-UHFFFAOYSA-N 452.511 1.962 0 40 JDAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CCN2C)c1 257320127 VVMAGPBDEFPFNZ-HSZRJFAPSA-N 451.571 1.810 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)c1 408658779 RISKZYBTOHGPCG-OAHLLOKOSA-N 471.466 1.388 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1NC(C)=O 575425670 GJMLDFQCYJJYLG-MRXNPFEDSA-N 481.552 1.371 0 40 JDAB CCS[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O 1083816854 ZGCHNHSVSFNZPW-OPKIRLMFSA-N 479.507 1.556 0 40 JDAB O=C(Cn1ccccc1=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555854 HUORGPGUHMUNGY-BKMJKUGQSA-N 458.518 1.667 0 40 JDAB NC(=O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)C1 2056226004 HPIKLCHHIHONMF-BLIXFSHQSA-N 455.477 1.789 0 40 JDAB COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 989372 YAMKVBLBJAAXFT-RUZDIDTESA-N 478.457 1.811 0 40 JDAB biogenic Cc1cccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 2646680 MMSBJDWELDZPOR-UHFFFAOYSA-N 486.602 1.840 0 40 JDAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C(=O)NC(N)=O 3364677 DSNGNRCZDBEGHP-VIFPVBQESA-N 452.316 1.521 0 40 JDAB Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2c(F)cc(F)cc2Br)no1 3376459 ODNPESRQNHXSIF-UHFFFAOYSA-N 468.232 1.484 0 40 JDAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC[C@@H]2CCCO2)c1 4056645 ZKZXBLKRFDXFOT-INIZCTEOSA-N 470.555 1.239 0 40 JDAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2ccc(F)cc2)CC1 8706242 GAAHFVHQPOPLIQ-UHFFFAOYSA-N 453.522 1.265 0 40 JDAB COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Br)cc2)c(=O)c3=O)cc1 8849313 QKVVFZBJLQHKFE-UHFFFAOYSA-N 472.299 1.967 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)NCc3cccnc3)C2)cc1 9060891 BZPSKKAJCQTGJZ-GOSISDBHSA-N 460.556 1.314 0 40 JDAB COc1ccc(OC)c(/C=c2\sc3nc(=O)c(Cc4ccc(N(C)C)cc4)nn3c2=O)c1 9061027 IPKADVBHPUCXHX-MOSHPQCFSA-N 450.520 1.733 0 40 JDAB COc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)c(OC)c1 9293010 CIIZHTWKGJKDGY-UHFFFAOYSA-N 466.542 1.950 0 40 JDAB COc1ccc(C(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1S(=O)(=O)NC1CC1 9548976 LOESIPCQWJHONK-QHCPKHFHSA-N 486.550 1.724 0 40 JDAB COc1ccc(CC(=O)Nc2nnc(CC(C)C)s2)cc1S(=O)(=O)N1CCOCC1 9632657 MEMQYZVTMYAXGR-UHFFFAOYSA-N 454.574 1.947 0 40 JDAB CCOCCn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)cn23)n(C)c1=O 9829455 PKSVEAYGSSKRJW-UHFFFAOYSA-N 455.515 1.754 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9868068 GTCPOAIYQXOJNU-INIZCTEOSA-N 487.534 1.470 0 40 JDAB Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9994368 AVUUKLJFWMGCCG-UHFFFAOYSA-N 471.539 1.957 0 40 JDAB NC(=O)[C@@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c2ccccc2O1 10239338 QTRAAWZSNMQXQA-YWZLYKJASA-N 480.546 1.947 0 40 JDAB CCCCn1c(SCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)n[nH]c1=O 12999418 WGHLPMIUPSWFKQ-UHFFFAOYSA-N 450.540 1.386 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 13108118 KHKWJTOBDCTMDW-HXUWFJFHSA-N 459.568 1.991 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)cc1OC 13565626 FNAACCKFERQEFT-FQEVSTJZSA-N 455.559 1.943 0 40 JDAB COc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)N1CCOCC1 15433575 NFYVIOVVXARCAD-UHFFFAOYSA-N 477.558 1.747 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 15958833 IDYAUYJHCDEREF-XQNUDUSMSA-N 452.898 1.444 0 40 JDAB biogenic CCc1cccc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968162 CPBSHRHZWWGOEB-XMCMONBCSA-N 463.490 1.279 0 40 JDAB biogenic CCc1ccc2c(c1)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969841 VQIGJHAAHPGWTC-VABHDBBGSA-N 460.534 1.478 0 40 JDAB biogenic CCOC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C(=O)OCCOC)c1C 16483348 LORNDAAZMRKHPE-UHFFFAOYSA-N 491.570 1.587 0 40 JDAB CN1CCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1 20489918 QGXWISSVYSHAJH-JOCHJYFZSA-N 450.649 1.415 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 20611063 RQIONDPFZNNKIT-VLMJQKPGSA-N 476.533 1.498 0 40 JDAB biogenic Cc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CCN1CCOCC1 22409188 NINUAGDTKAEGAS-UHFFFAOYSA-N 454.506 1.286 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)cc1 22901616 KDISRNOWXDOUAH-UHFFFAOYSA-N 491.595 1.820 0 40 JDAB C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)oc2=S)C[C@H](C)O1 25287141 OGXAQFOIDKHJIX-GJZGRUSLSA-N 454.574 1.960 0 40 JDAB COC(=O)c1ccc(NC(=O)Cn2nc3ccc(S(=O)(=O)C4CCCCC4)nn3c2=O)cc1 33268159 HSRNNVJPIDFOOB-UHFFFAOYSA-N 473.511 1.423 0 40 JDAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1 67189969 ZIDCOMZGSILYCS-QGZVFWFLSA-N 466.523 1.816 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCCN3CCOCC3)CC2)cc1 101499603 FUAZFSVPEHAFRL-NJYVYQBISA-N 494.658 1.033 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)c(C)c1 222792136 YTNFVOVRPPBCGK-UHFFFAOYSA-N 469.585 1.917 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 224365190 JAVRKRWEWUDGPU-UHFFFAOYSA-N 495.623 1.822 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O 408651714 DMXBQHQWCIJWTK-MRXNPFEDSA-N 483.477 1.582 0 40 JDAB Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)no1 408667208 SAPGEKSBHCMTME-RNEDXHKXSA-N 451.479 2.107 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)cc1 408670443 PYYJEWLNMTWFBZ-OAHLLOKOSA-N 469.450 1.157 0 40 JDAB Cn1nccc1CCC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585285853 UNQJRTJUIUNRRA-DEOSSOPVSA-N 474.533 1.417 0 40 JDAB CC(=O)NC[C@@H]1CN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(S)nc3c2)CCO1 1628407515 BFWHJBQGVZWAAX-OAHLLOKOSA-N 456.499 1.791 0 40 JDAB O=c1c2ccccc2nnn1CSc1n[nH]c(SCn2nnc3ccccc3c2=O)n1 3179207 YVFKSZVNEHLXRM-UHFFFAOYSA-N 451.497 1.514 0 40 JDAB CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1 3446592 KTOPYRZYHHGYEV-UHFFFAOYSA-N 469.523 1.870 0 40 JDAB CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 8981292 MZJPFAOLIDLUMX-HNNXBMFYSA-N 475.523 1.850 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)NC1CC1 9284630 CXCDVTPXUCOYSW-UHFFFAOYSA-N 451.545 1.133 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CCC(=O)O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 9348630 CHLSLQCTEGSEFL-WUABMQKPSA-N 493.516 1.532 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1 9409555 VHLQPZXJCDVPLN-NRFANRHFSA-N 473.551 1.858 0 40 JDAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 9568796 NMSTWOFRFJHWRX-HNNXBMFYSA-N 474.495 1.210 0 40 JDAB Cc1nn([C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9949279 BKKDDSIIGQJAGF-JKSUJKDBSA-N 472.589 1.120 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 10219502 QUQBGZFNGKVDBZ-UHFFFAOYSA-N 486.550 1.633 0 40 JDAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCn1cnc2c(cnn2C)c1=O 10228252 IDKFDUQIDLYBQM-UHFFFAOYSA-N 455.906 1.849 0 40 JDAB CSc1cccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)c1 10265254 UBQHKWMUMYNDKP-ZIAGYGMSSA-N 477.564 1.979 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)OCCCCN1C(=O)c2ccccc2C1=O 13130769 LZEJFSJCEBBEMN-VWLOTQADSA-N 461.474 2.000 0 40 JDAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 13686794 WGARYHQASUCPRT-UHFFFAOYSA-N 482.536 1.970 0 40 JDAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4no[n+]([O-])c4c3)cc2)n1 13728423 MGVAFWKEZFVXLY-UHFFFAOYSA-N 476.496 1.470 0 40 JDAB CCNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccccc2)C1=O 18119203 OSHKCMOVBPUDBU-SFHVURJKSA-N 460.581 1.405 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 20482762 NFUSCSHUORNTRB-IBGZPJMESA-N 483.568 1.548 0 40 JDAB COCCN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21946212 BBDZVZVBEGQHAT-UHFFFAOYSA-N 487.900 1.052 0 40 JDAB CC(C)N1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 22083806 GJMNMGCKODGNJC-UHFFFAOYSA-N 462.812 1.955 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)COc2ccc(F)cc2Br)c(=O)[nH]c1=O 22404060 SOHFAOSRBSAMIU-UHFFFAOYSA-N 473.299 1.489 0 40 JDAB Cc1nn(C[C@H](C)C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c(C)c1Br 22566444 ZODSRFUGNOWACW-JOBLEWOTSA-N 459.366 1.530 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC[C@@H]2COc3ccccc3O2)c1 27767588 MNYMTJTUZJQGOS-MRXNPFEDSA-N 461.540 1.343 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(CN3C(=O)CNC3=O)cc2)c1 29174998 SZRGJXGJQPKBPW-UHFFFAOYSA-N 450.904 1.894 0 40 JDAB Cc1cc(C)cc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 31773640 APJWHIAWRMSROB-LEWJYISDSA-N 477.608 1.008 0 40 JDAB CC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CC1 32891575 LBULAPMHILERFN-UHFFFAOYSA-N 468.576 1.470 0 40 JDAB CCN(CC)C(=O)CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cc(OC)c1OC 32933077 RACAYWJTWHSRIH-UHFFFAOYSA-N 471.576 1.103 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)CC1 36625570 AVCGLMZQWDBSGZ-LJQANCHMSA-N 467.931 1.544 0 40 JDAB CN(c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1)S(C)(=O)=O 38856634 UDOLAPNFMKMABB-KRWDZBQOSA-N 473.960 1.902 0 40 JDAB CN1CCN([C@H](CNC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2cccs2)CC1 48324742 SACNHRWNTBFGJQ-NTKDMRAZSA-N 467.595 1.546 0 40 JDAB CC(C)CN(C(=O)CN1CCN(c2ccccc2F)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 58158747 BXBABZWJQNCXJQ-UHFFFAOYSA-N 474.581 1.725 0 40 JDAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc3ccc(OC)cc3[nH]c2=O)o1 96222785 JNOKIEYACKFXHI-QGZVFWFLSA-N 470.478 1.723 0 40 JDAB biogenic COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCc3ccncc3)CC2)cc1 101485622 DKUKGEPAHMJVCN-IZAXUBKRSA-N 474.583 1.608 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](N[C@@H]2CCc3c2nc(O)n(C2CCCCC2)c3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 238900025 HTAFSIQDTAMOAL-JWRYYHJFSA-N 579.603 1.114 0 40 JDAB Cc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2 257238019 HJGAEALRRVGUJW-HYBUGGRVSA-N 480.569 1.648 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)CC1 408557340 GQOBOAJCHBKIBJ-KRWDZBQOSA-N 468.572 1.906 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408621866 PNYIINCOGVFSOH-UHFFFAOYSA-N 466.468 1.624 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)CC1 585282444 KDKPQCSVXJTGGP-URXFXBBRSA-N 450.576 1.772 0 40 JDAB CC[C@@H](N=c1nn[nH]n1-c1ccccc1)C(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 591101474 NBBGBCNVKVYMIR-JTHBVZDNSA-N 489.628 1.731 0 40 JDAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCn2cncn2)CC(=O)N1 643559152 OETWBWDVCRPMIX-INIZCTEOSA-N 476.965 1.648 0 40 JDAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCN2CC(=O)Nc3cc(C(C)C)ccc3OC[C@@H]2C1 1772594514 HPGYBSAKZOWQTD-SFHVURJKSA-N 461.588 1.866 0 40 JDAB CC(=O)N1CCN(C(=O)c2nccs2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971323 KVKLLEXEWLOGJY-VAMGGRTRSA-N 469.604 1.173 0 40 JDAB CC[C@H](c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)N(C)C 3551783 GIQMOMHXMXDOAT-OAHLLOKOSA-N 471.587 1.294 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4974835 YNLSOXOIDFKJRM-CZXHOFHRSA-N 461.258 1.847 0 40 JDAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9155148 OQDZRLVPLKRHKB-NVXWUHKLSA-N 498.652 1.105 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 9752474 AGZORQZMYQGLRL-UHFFFAOYSA-N 499.589 1.843 0 40 JDAB COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCCC3)c1 10255160 WVHZFAWTRSUHAA-UHFFFAOYSA-N 473.599 1.754 0 40 JDAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)c1 12031440 NKVOXJIOXQPCAP-HNNXBMFYSA-N 455.485 1.825 0 40 JDAB CCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c1=O 12728544 BXIDMFAJRYTBIA-UHFFFAOYSA-N 491.614 1.062 0 40 JDAB C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(C(=O)NCc2ccccc2)CC1 15032151 NHZKHQFDSLIXII-GOSISDBHSA-N 472.611 1.410 0 40 JDAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15968837 YTJJPPCYLZMJBK-DJVOCCORSA-N 496.907 1.255 0 40 JDAB biogenic COc1ccc(OC)c(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3OC)CC2)c1 16944901 QIEMUMBBUHWXTD-UHFFFAOYSA-N 499.611 1.143 0 40 JDAB CCOC(=O)C1CCN(C(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)CC1 21136508 ZRXCWPLSVRPOMM-NPMXOYFQSA-N 465.547 1.468 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)NC2(CCC(C)CC2)C1=O 22096211 GXLXHBZPWMURTB-XZSJUEPFSA-N 451.593 1.750 0 40 JDAB COc1ccc(C)cc1-n1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22386135 KNMRACBXVAXYIB-UHFFFAOYSA-N 452.515 1.096 0 40 JDAB O=C(OCC(=O)N1CCN(c2ccccn2)CC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 23022414 GSALRSHRODZVOO-UHFFFAOYSA-N 490.557 1.513 0 40 JDAB COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)c(OC)c3)C2=O)cc1 23845603 SSKAWENYMVKUAT-HSZRJFAPSA-N 455.467 1.574 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 23865368 AEJMXBMNZSTIOG-OAQYLSRUSA-N 473.595 1.647 0 40 JDAB CCn1c(CN(C)Cc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23968379 ZVWZLJFPUNJTGA-UHFFFAOYSA-N 496.593 1.946 0 40 JDAB O=C1N[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)Nc2ccccc21 32089871 PFMPKGUTBCCZQF-IBGZPJMESA-N 474.514 1.190 0 40 JDAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)[C@H]1c1ccc(OC)cc1 32722671 HMHGBXJECAKNLD-WIOPSUGQSA-N 486.613 1.388 0 40 JDAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21 35883632 RWDBWHJLHHTLTG-JAUHRSLLSA-N 469.925 1.831 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2CC(=O)N2CCC(C(N)=O)CC2)cc1C 54672189 YNZJLIBQTAGWQV-FDFHNCONSA-N 483.613 1.468 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415858 NTXUBWNETZFMNK-OAQYLSRUSA-N 466.542 1.869 0 40 JDAB Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCCC(=O)N3CCN(c4ccccn4)CC3)c(C)c12 58158177 ILWPEKIBBOZKMP-UHFFFAOYSA-N 465.558 1.061 0 40 JDAB COc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)cc(OC)c1Br 58264079 SYCWANLZRSGMMM-KGLIPLIRSA-N 461.378 1.848 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 62269786 MPXCTZFLXXGJDA-GOSISDBHSA-N 481.596 1.596 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@H](C)O)CC1 100772059 LIGPOFQPSUGLLW-ZCVDQKGDSA-N 471.595 1.799 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC3CCCC3)CC2)cc1 101488561 IMFYXLLNUDNGEG-CALCHBBNSA-N 451.589 1.955 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2=O)c1 102332075 ZAPICZVUAOXPNL-IBGZPJMESA-N 482.489 1.967 0 40 JDAB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(Cl)cc2nc1O 102952354 QFZLDHOFHVROFY-AWEZNQCLSA-N 470.825 1.121 0 40 JDAB Cc1nc2ncnn2c(O)c1CCC(=O)N(C)C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1 257284977 PFDGFYVUBXFXNN-DEOSSOPVSA-N 476.541 1.504 0 40 JDAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H](C)O)CC3=O)cc2)cc1 408614459 CLUWLLLYIHBQEY-DLBZAZTESA-N 455.511 1.953 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 408652186 FRVNBLCHQDRACZ-GOSISDBHSA-N 467.478 1.847 0 40 JDAB O=S(=O)(c1ccccc1)N1CC[C@@H](O)[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)C1 643551366 HCOHKHIULCSTCJ-PKTZIBPZSA-N 463.575 1.130 0 40 JDAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC(=O)NCC(=O)O)ccc12 2103451 BAOJBTRCRJYECL-UHFFFAOYSA-N 452.463 1.696 0 40 JDAB biogenic Cc1c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)oc2ccc(Br)cc12 3517307 ZOTQWHOZOFTXFG-UHFFFAOYSA-N 450.245 1.523 0 40 JDAB Cc1ccc(Cl)cc1N1CCN(CCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1 8706145 XAUBULVDFDRNFI-UHFFFAOYSA-N 469.977 1.779 0 40 JDAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1 9156339 QCSIVMASJNFESK-HKUYNNGSSA-N 452.573 1.585 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(C(N)=O)CC1)n2CCCSc1nc2ccccc2s1 9518742 CLFPSXAYRKQTHI-UHFFFAOYSA-N 499.622 1.917 0 40 JDAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 9633714 MMXORRBLJZLLPI-GOSISDBHSA-N 461.540 1.624 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)NC(=O)N[C@@H]1C 9637089 MCMYAWIIDWFOAR-VXGBXAGGSA-N 465.890 1.763 0 40 JDAB O=C(CCN1CCSC1=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 12783891 QEOGHCJTXDNYKJ-UHFFFAOYSA-N 456.590 1.185 0 40 JDAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cc1 13095271 XNULLCNXNKVFAW-UHFFFAOYSA-N 488.610 1.649 0 40 JDAB COc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCCCC1 13120377 GWQKSEISUBEIOK-UHFFFAOYSA-N 472.527 1.863 0 40 JDAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 13718931 JISVERJPEZYUEJ-UHFFFAOYSA-N 493.607 1.909 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 14795775 GGMMZXSOWCKKEG-UHFFFAOYSA-N 453.586 1.614 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)CC1 14932579 LDYBJHLOGSBLSQ-UHFFFAOYSA-N 483.550 1.048 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 16187609 QSZVBHFLYQGPJH-UHFFFAOYSA-N 491.566 1.397 0 40 JDAB O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 25033519 CUQSHWOVKOUTFV-VGOFRKELSA-N 465.535 1.934 0 40 JDAB C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 32901269 RNDWSSKTEZJCSR-HNNXBMFYSA-N 453.524 1.805 0 40 JDAB O=C(Cn1nnc2ccccc2c1=O)NCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 36353037 FSUZOZHKDLCZGH-UHFFFAOYSA-N 455.902 1.071 0 40 JDAB CCOC(=O)C1=C(CN2CCC[C@@H]2C(=O)OC)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 36626118 JKEXNNYXSDSBNZ-YLJYHZDGSA-N 461.515 1.650 0 40 JDAB CCCC[C@@H](NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(=O)Nc1cccc(N2CCCC2)c1 68837211 DOEJODMAVQKDDE-GOSISDBHSA-N 495.584 1.796 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)N2CCCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)C1 95948975 WDKJHRRDDGYANZ-CYBMUJFWSA-N 478.518 1.678 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(-c2ccccc2Cl)n(-c2ccccc2)c1=S 104195352 LOTOICNGVBFNOO-TYZHSBRISA-N 490.969 1.840 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 107913764 FRZXJZPCLKMHAP-SMOZNVCYSA-N 467.909 1.934 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1N1CCCC1=O 224238953 SKMJRIPJEKUFMQ-UHFFFAOYSA-N 497.595 1.430 0 40 JDAB CC(=O)Nc1ccc2nc(NC(=O)CN3C[C@@H](O)[C@H](Oc4ccc(CC(=O)O)cc4)C3)sc2c1 257275915 NRMYFPOGKPVDNW-RTBURBONSA-N 484.534 1.944 0 40 JDAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCN3C(=O)COCC3=O)n2)nc1 257295460 QYJVIAPITADHSZ-GOSISDBHSA-N 451.483 1.476 0 40 JDAB COc1ccc(C(=O)N2C[C@@H]3OCCS(=O)(=O)N(Cc4cccc(F)c4)[C@@H]3C2)cc1OC 1534645959 ZMNJQEZEEUYZGC-NQIIRXRSSA-N 464.515 1.898 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 2133783 QYQWWRVZUNYMAM-UHEYNRHQSA-N 492.525 1.703 0 40 JDAB biogenic Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2cccc(Cl)c2)CC1 8709884 WHCIBHLNGNIZRD-UHFFFAOYSA-N 455.950 1.470 0 40 JDAB Cc1cc(C)nc(SCCn2c(N3C[C@@H](C)O[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1 9518724 ZFTXDQKJFOSJAH-HUUCEWRRSA-N 459.576 1.246 0 40 JDAB O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2c(F)cccc2F)CC1)c1c(F)cccc1F 11126252 WEYHTFVZPWUTLZ-UHFFFAOYSA-N 482.386 1.928 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 11997558 OWXLHSSYVZICOA-HXUWFJFHSA-N 463.581 1.869 0 40 JDAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccnc2)cc1 12411902 WUWBCHGCWLTZBH-KRWDZBQOSA-N 469.523 1.750 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(N4CCCC4=O)n3)CC2)cc1 12773699 IDXKLJSYTHWHQY-UHFFFAOYSA-N 478.596 1.744 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2cccc(C)c2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12869704 VENRTFUKFHCKLO-UHFFFAOYSA-N 488.570 1.905 0 40 JDAB CC(C)(C)c1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 12893707 LRIXRJJDUCPNKD-LJQANCHMSA-N 475.611 1.829 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)NCC34CC5CC(CC(C5)C3)C4)CC2)cc1C(N)=O 12944638 NVLDKEORVVVVGZ-UHFFFAOYSA-N 462.616 1.857 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 13165116 ONEYSPKQDYABCV-RUZDIDTESA-N 475.505 1.723 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)c1ccc2c(c1)OCCO2 14398045 DZPIXHJWNVKCLB-UHFFFAOYSA-N 460.512 1.443 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(F)cc2)cc1 19943125 KYZAKBAYVJCXER-UHFFFAOYSA-N 451.520 1.478 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 22790412 YCVSLBNKFLRQMY-UHFFFAOYSA-N 484.544 1.829 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 23934736 QEBIZRAJCMCILX-UHFFFAOYSA-N 493.593 1.834 0 40 JDAB COc1ccc2sc(N3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)NCCN4CCOCC4)[C@H]5C3=O)nc2c1 26599824 ZHGXIFFJNWUJCY-ZQDYSYBYSA-N 470.551 1.040 0 40 JDAB Cc1ccc(-c2cc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325724 VJUQNKNRKCPLQC-ROUUACIJSA-N 465.597 1.786 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)cc3C)[C@H]2SC1 33771931 VIOHAEUPVFQPIE-FUEZOXIYSA-N 476.433 1.073 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 39322707 HGLBYLIJQHKWHL-QTQZEZTPSA-N 485.453 1.187 0 40 JDAB in-vitro COCCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O 44841078 QLBXMGRXFVVWSB-UHFFFAOYSA-N 454.502 1.688 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2nnc3ccc(N4CCN(C(=O)OCC)CC4)cc3n2)CC1 46088326 UASHXFLXUOECCB-UHFFFAOYSA-N 471.518 1.218 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2CCN(c3ccccc3O)CC2)C2CCCC2)c(=O)[nH]c1=O 58173589 CLNVBHDFIONTCX-UHFFFAOYSA-N 484.601 1.722 0 40 JDAB Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)o1 96115806 DPSYWAGEDGRCAI-AWEZNQCLSA-N 454.435 1.605 0 40 JDAB biogenic Cc1cc(NC(=O)CN2CCN(Cc3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)no1 96996603 IEGKGPBFVOOOAF-UHFFFAOYSA-N 459.507 1.982 0 40 JDAB COC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C/C(=O)C(C)(C)C 97993978 YUMLWEOFCUDRQH-LMGGCVHCSA-N 450.988 1.939 0 40 JDAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)c1 102128647 WQLADZIPNQNQNE-QZTJIDSGSA-N 455.511 1.551 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N1CCCC1 102916173 KQVWIOOYCNVOOY-CALCHBBNSA-N 461.540 1.760 0 40 JDAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 408594215 NVWBLGUDZFUYMN-LBPRGKRZSA-N 450.469 1.574 0 40 JDAB NC(=O)C1CCN(c2ncccc2CNC(=O)NCc2cccc(OCCN3CCOCC3)c2)CC1 511349421 DZPJCAJQRMVHDF-UHFFFAOYSA-N 496.612 1.494 0 40 JDAB Cc1cc(C)n(CCNC(=O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)n1 1889117831 XCLLLGTUULJMPD-UHFFFAOYSA-N 488.592 1.683 0 40 JDAB COc1ccc(OC)c(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 9277907 UDBZUEIIHQPPLI-UHFFFAOYSA-N 457.512 1.653 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3nccs3)CC2)cc1 9409544 NDMBQKXFKGNTIG-UHFFFAOYSA-N 452.558 1.697 0 40 JDAB NC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(OC(F)(F)F)cc3)c2=O)cc1 9517810 OPTWMZJJADGUOB-UHFFFAOYSA-N 473.371 1.613 0 40 JDAB O=C1CCCN1c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9727214 DPPOUYPKCFEURQ-UHFFFAOYSA-N 465.553 1.635 0 40 JDAB CSCC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCC(=O)O 11866879 XIWGSXSQMYHDBK-SFHVURJKSA-N 476.551 1.879 0 40 JDAB CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nn2)CC1 12276899 SDSCIRLRDCEVJM-UHFFFAOYSA-N 450.996 1.783 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12682638 GUTMSUAGNKZSLR-UHFFFAOYSA-N 456.524 1.188 0 40 JDAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 12684274 AQARGTVFWDEGGE-QGZVFWFLSA-N 487.600 1.573 0 40 JDAB CCCc1n[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)n1 12772169 MLYGHARHIIIQAX-UHFFFAOYSA-N 451.574 1.585 0 40 JDAB Cc1cccc(-n2nnnc2SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1C 12855553 NPOPJYNBUUHGJQ-NRFANRHFSA-N 494.577 1.882 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)cc1 12901585 IOUXGMCRVIXNJD-HSZRJFAPSA-N 491.610 1.952 0 40 JDAB O=C(NCCc1ccc2c(c1)OCCO2)c1cc(O)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 14095439 LPDGTYCNUQACSN-UHFFFAOYSA-N 499.545 1.705 0 40 JDAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CN1CCc1ccccc1 14171427 ZGWSEOMNRUFPSQ-JOCHJYFZSA-N 455.580 1.752 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 14201848 ZOHRALJSZLCOOR-CYBMUJFWSA-N 461.562 1.087 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccn4)CC3)N2)cc1 18223147 YAMNCOJLPLTRLS-SFHVURJKSA-N 450.499 1.264 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2C)CC1 20638944 QPJRZNMANDSCIR-JOCHJYFZSA-N 479.581 1.481 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1 22247686 FOVGMBOTBHCRTE-NRFANRHFSA-N 459.568 1.699 0 40 JDAB O=C(Cn1cnc2ccc(F)cc2c1=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 32796506 XQFJGCRTMXFBQT-MRXNPFEDSA-N 463.469 1.980 0 40 JDAB CCOC(CNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1)OCC 56945863 VQUIGAFIUWSBSH-HXUWFJFHSA-N 476.549 1.914 0 40 JDAB CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 58331092 BSZHBFNCIBYFJL-GOSISDBHSA-N 453.605 1.819 0 40 JDAB CCOC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@H]1c1ccc(F)cc1 67204977 WPNOYXAKKYTYNX-DEOSSOPVSA-N 494.523 1.910 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100877444 DRCNJPRUOVCHRC-XDOYNYLZSA-N 479.536 1.672 0 40 JDAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C)C(=O)NCCN2CCOCC2)cc1 223003812 YQUHWMJBPXJCTM-FQEVSTJZSA-N 455.555 1.940 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 225396520 DVCLYFMIFVMLES-AWEZNQCLSA-N 481.958 1.998 0 40 JDAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCCCNC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O 257204263 ATTISFUUCIJITE-DTTOXWODSA-N 477.566 1.105 0 40 JDAB CN(C)CCOc1ccc(C(=O)N[C@@H]2CCCC[C@H](n3cnc4c(N)ncnc43)[C@H]2O)cc1 257223499 DXPQJRMXTVDPKH-HBFSDRIKSA-N 453.547 1.624 0 40 JDAB CN(C)c1cc(N2CCC[C@](O)(CNCc3ccc(OCCN4CCOCC4)cc3)C2)ncn1 585271622 GJTPLTJRIITVQK-VWLOTQADSA-N 470.618 1.375 0 40 JDAB Cn1cccc1[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 8726310 IXKQZFUOUYTPRE-FQEVSTJZSA-N 452.527 1.973 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(C)=O)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 8844366 MZXXWNWABKHVLS-POHUPDAJSA-N 482.438 1.057 0 40 JDAB O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9113986 YXCJHJYWKAFGMI-SFHVURJKSA-N 464.613 1.865 0 40 JDAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 9663637 HBOQOTLTPNQDFS-UHFFFAOYSA-N 492.529 1.642 0 40 JDAB O=C(CCS(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9764367 GVCZRBCQTPECDT-UHFFFAOYSA-N 462.593 1.872 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 12845684 CZIJTDWXMNWFSO-CQSZACIVSA-N 459.528 1.198 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NCC1(N2CCOCC2)CCCCC1 12983426 SOWTYOXBRFOOHI-UHFFFAOYSA-N 464.632 1.144 0 40 JDAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCN(CCO)CC1 13721931 AOWCTKRCAGVVIS-UHFFFAOYSA-N 464.544 1.986 0 40 JDAB Cc1csc(CC(=O)N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)n1 14017767 QNQGAVACUJOCDQ-KRWDZBQOSA-N 494.614 1.905 0 40 JDAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1 14069020 OMXVEUMCZUOCKD-GOSISDBHSA-N 459.568 1.725 0 40 JDAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 14200019 ZSOZZRZYERTALK-CQSZACIVSA-N 488.547 1.824 0 40 JDAB COc1cc2nc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)[nH]c(=O)c2cc1OC 14240855 PNNRTALGVVTEFZ-UHFFFAOYSA-N 477.543 1.442 0 40 JDAB Cc1cc(C)c(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(C)c1 15621059 PAXUZTJOLLFHNK-UHFFFAOYSA-N 458.584 1.916 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 16021975 FTFKQTHVMIFSQO-WEFZHDDSSA-N 483.496 1.187 0 40 JDAB COc1ccccc1-n1nc(C(N)=O)/c(=N/C(=S)NS(=O)(=O)c2ccc(C)cc2)s1 16956983 KMWLJNDGVFMRFT-JZJYNLBNSA-N 463.566 1.514 0 40 JDAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1 19961866 DQMWBNKGMFSWNF-XMMPIXPASA-N 477.609 1.722 0 40 JDAB COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(F)c(F)c1F)C(=O)OC 20721602 PWFQCDPWDYSJFN-UGSOOPFHSA-N 454.405 1.979 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)cc1 21737202 PFXDKJXZOSOUQG-CYBMUJFWSA-N 461.587 1.468 0 40 JDAB O=S(=O)(c1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 25329676 ITKOZGDHUUYTFG-OAQYLSRUSA-N 479.574 1.409 0 40 JDAB COc1cc(C(=O)N[C@@H](C(=O)NC2CCN(C(=O)C3CC3)CC2)C(C)C)cc(OC)c1OC 32908665 FUBMQQVVEGBDIG-HXUWFJFHSA-N 461.559 1.984 0 40 JDAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 32957308 AHLFBWYFXQXQCK-UONOGXRCSA-N 489.506 1.029 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 36386770 CTQGQBDXJCHYJB-UHFFFAOYSA-N 467.613 1.679 0 40 JDAB C[C@@]12CSCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CS2 40146532 NBXZBPWJDYQRRD-MAUKXSAKSA-N 459.590 1.066 0 40 JDAB COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100537578 UHMDDADXRUDLBO-HCGBJWIISA-N 452.507 1.313 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 105377513 RBPAMSGCBPOMDZ-JXPHHVDKSA-N 455.898 1.650 0 40 JDAB biogenic O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224392545 MORFXPVKTGKQTM-OYRHEFFESA-N 489.594 1.698 0 40 JDAB Cc1nc2ccccc2n1CCCC(=O)N1CC[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 257227414 FPDJMZCXDBABQS-DFBJGRDBSA-N 493.568 1.097 0 40 JDAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)c1 408601041 DULVBLBHMMKASB-UHFFFAOYSA-N 463.556 1.713 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c1 409317136 OJGJSKOOWDZYSN-UHFFFAOYSA-N 464.496 1.982 0 40 JDAB O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1 933775 IMINRLQRNBGFDI-SFHVURJKSA-N 451.570 1.892 0 40 JDAB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc(F)cc1 2079677 ZAIGXZBJUOFNBJ-UHFFFAOYSA-N 451.248 1.860 0 40 JDAB NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 3331802 XVGAKTDKYIHJLP-UHFFFAOYSA-N 455.302 1.896 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 3620220 NCWDTXFZDWTFMW-UHFFFAOYSA-N 451.526 1.500 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1 8824030 CZHOMWQMXYKPPL-UHFFFAOYSA-N 459.615 1.769 0 40 JDAB Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCOCC1 9096855 NKTWEFAOXHHTGY-UHFFFAOYSA-N 486.502 1.918 0 40 JDAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCN(C(=O)c2cccs2)CC1 9466207 LPNPPUCZWQVRSB-KRWDZBQOSA-N 463.581 1.804 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1 9576457 YBIWZGUMDJJSRX-HXUWFJFHSA-N 495.985 1.561 0 40 JDAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 9699647 BVJKNFXVSJANHQ-UHFFFAOYSA-N 473.551 1.741 0 40 JDAB COCCN1C(=O)/C(=C(\C)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)C(=O)NC1=S 9963899 OJNCTXNWAAYRGL-OBGWFSINSA-N 480.612 1.827 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1 10232225 ALQJCFZKEIRXMK-INIZCTEOSA-N 451.355 1.814 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1 12409927 ARWJZBZKLZPROH-OAHLLOKOSA-N 464.887 1.549 0 40 JDAB CCCn1c(N)c(N(CCOC)C(C)=O)c(=O)n(Cc2ccc(Br)cc2)c1=O 13095277 XDYDNQYKQBBKJM-UHFFFAOYSA-N 453.337 1.812 0 40 JDAB COC(=O)c1cccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1 13505898 SZJYIAWVMQPETH-SFHVURJKSA-N 472.498 1.817 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(=O)[nH]c1=O 14656715 HSTUKPWKADTPFF-UHFFFAOYSA-N 477.587 1.679 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013192 SBLZMJXTOYBWAV-SYSFZUQMSA-N 450.470 1.239 0 40 JDAB CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1 20045034 GXPSJLRAEAYNLN-UHFFFAOYSA-N 457.040 1.636 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1 20111045 UKQDPUPVXFXKGA-GOSISDBHSA-N 497.664 1.990 0 40 JDAB Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1 20638948 HDKZUYQEUGFASN-QHCPKHFHSA-N 463.582 1.468 0 40 JDAB CC(C)(C)c1cc(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)n(-c2ccccc2)n1 22920035 KVENFEIQHYAVEN-UHFFFAOYSA-N 468.602 1.585 0 40 JDAB CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccc(OC(F)(F)F)c3)N2C)CC1 22923482 JRBSUMLAMQAOPD-DWLFOUALSA-N 497.562 1.513 0 40 JDAB biogenic,in-vitro CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 28811938 YDMVTDVLNZPKLG-UHFFFAOYSA-N 474.539 1.553 0 40 JDAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 31810667 PWSNEGVIZISUJP-LLVKDONJSA-N 456.908 1.073 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)OCO2 32994742 FLPNNSDDXZCTHM-UHFFFAOYSA-N 475.523 1.957 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)C1=O 35268094 RKUYBFPONXSQDE-HSZRJFAPSA-N 469.567 1.480 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 35414282 SYYXNNKCOSTIAV-JOCHJYFZSA-N 497.683 1.482 0 40 JDAB CC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)CC1 35425334 UQUWDTFWQVNKOK-FQEVSTJZSA-N 467.574 1.981 0 40 JDAB biogenic,in-vitro Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1 36235695 DCUWDIXEUJPPDI-UHFFFAOYSA-N 460.586 1.609 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(CC(=O)NC2CC2)CC1 36384672 BVTMWQCNHCODQG-UHFFFAOYSA-N 453.469 1.115 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1ccc2c(c1)OCCO2 36441074 FWXCHWMPTNTHQJ-UHFFFAOYSA-N 489.550 1.564 0 40 JDAB O=C(Cc1csc(NC(=O)c2cnccn2)n1)NCCn1nc(-c2ccco2)ccc1=O 38740262 MKZAFRJIHFOXGW-UHFFFAOYSA-N 451.468 1.361 0 40 JDAB CC(C)NC(=O)Cn1nc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n2c1=O 48988783 KQTLEAGREZQDDG-UHFFFAOYSA-N 454.531 1.175 0 40 JDAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCCc3ccccc3)nc12 48988809 WOVSRLAXALTBRM-GOSISDBHSA-N 490.564 1.475 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CCN(c3ncccn3)CC2)ccc1C 58137614 CXLCVTDDKNYFMF-SFHVURJKSA-N 460.604 1.965 0 40 JDAB CSCC[C@@H]1NC(=O)c2cc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)ccc2NC1=O 96220875 VJZNXKNLMNNUAF-KRWDZBQOSA-N 451.508 1.908 0 40 JDAB biogenic CCN(CC(=O)Nc1cc(S(=O)(=O)NC)ccc1C)S(=O)(=O)c1cc(C)ccc1OC 226055923 WQIPXUBXWPAXFP-UHFFFAOYSA-N 469.585 1.869 0 40 JDAB CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257215743 CRLGMECUYSQSOV-KRWDZBQOSA-N 456.522 1.715 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 409378444 PGILBDQDPNZCPW-UHFFFAOYSA-N 467.569 1.690 0 40 JDAB O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4cc(O)nc5ccccc45)CC3)cc2N1 520915211 HLBQNJGNFSFUAP-UHFFFAOYSA-N 468.491 1.418 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccccn1)C2 1549166935 KQHWGTUIQZYNIT-JOCHJYFZSA-N 461.566 1.698 0 40 JDAB COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)COc2cc(F)ccc2F)C1 1614940720 KIWYCRALMZHKPA-QFIPXVFZSA-N 463.485 1.567 0 40 JDAB CC(=O)O[C@H](c1ccccc1)[C@H](NC(=O)[C@]1(N)CC[C@](O)(c2ccccc2)[C@@H]1OC(C)=O)C(=O)O 1772591449 BYWNGOUMHBYRPH-WOSFXNHJSA-N 484.505 1.171 0 40 JDAB Cc1cc2cc(C(=O)NC[C@H]3OC[C@@H](n4ccc(O)nc4=O)[C@@H]4OC(C)(C)O[C@@H]43)ccc2o1 2037977917 XQCQWFHUGJSLIV-WSTLGDPDSA-N 455.467 1.894 0 40 JDAB COC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 2375263 VQKUKEVHPAPYSM-DEOSSOPVSA-N 462.414 1.334 0 40 JDAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 3251096 SCQUBMUJDFPIGE-NRFANRHFSA-N 489.326 1.794 0 40 JDAB COCCCN(C(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3437765 UQKMOIZEBXMTTJ-UHFFFAOYSA-N 455.540 1.967 0 40 JDAB COC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C 3839187 SCHUXLIEGVIRJW-PXNSSMCTSA-N 491.495 1.778 0 40 JDAB biogenic,in-vitro CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC(C(=O)Nc3ccccc3O)CC1)C2=O 8727442 QDVKCPVUONSGGD-UHFFFAOYSA-N 457.531 1.575 0 40 JDAB CCOc1ncccc1C(=O)N(C[C@@H]1CCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8735210 UNHCDZFVOBIPIK-KRWDZBQOSA-N 465.510 1.787 0 40 JDAB CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)O)c1ccccc1 8876396 JVYYAGMSMPHHMR-AZUAARDMSA-N 466.494 1.163 0 40 JDAB biogenic COc1ccccc1-c1nc(SCC(=O)Nc2nnc(C)s2)c2c(=O)n(C)c(=O)n(C)c2n1 8900183 YJAWYJOWTDBMAJ-UHFFFAOYSA-N 485.551 1.594 0 40 JDAB CC(=O)N1CCN(C(=O)CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 8965521 SPEGTPZBWGEEGK-UHFFFAOYSA-N 464.588 1.661 0 40 JDAB Cn1c(=O)c(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c(N)n(Cc2ccccc2)c1=O 9180443 ZBIBIRDCZORXIN-UHFFFAOYSA-N 499.523 1.840 0 40 JDAB COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)cc(C(=O)OC)c1 9502077 SXRZMHITSJDZEW-UHFFFAOYSA-N 471.495 1.972 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 9531608 OGPYGJIHFUYEFV-WAIKUNEKSA-N 471.535 1.877 0 40 JDAB NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1ccccc1I 9583828 YARQPRPRRCNRIF-UHFFFAOYSA-N 487.275 1.363 0 40 JDAB COc1ccc(CC(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 9588911 YUMXVOMFIYRIOB-UHFFFAOYSA-N 475.567 1.734 0 40 JDAB O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCC1 9873369 HUMADWCCNHTLSD-XMMPIXPASA-N 496.560 1.803 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc(OC)cc1OC 10157511 RJOPRUHMLBIXOR-LEWJYISDSA-N 467.526 1.627 0 40 JDAB CC(=O)Nc1ccccc1OCC(=O)N1CCN(C(=O)COc2ccccc2NC(C)=O)CC1 12364445 DISQWNXZIXTIPK-UHFFFAOYSA-N 468.510 1.732 0 40 JDAB C[C@H](NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O)c1cccc(Cl)c1 12624332 JLAWRNWTIKMSLQ-JMERFSKESA-N 472.922 1.927 0 40 JDAB Cc1cc(C)n2c(CNC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)nnc2n1 12768131 WKILLCUFSVIQLD-UHFFFAOYSA-N 474.451 1.730 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1 13150975 ROUSQTKWSOPLQI-HXUWFJFHSA-N 477.558 1.471 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O)[C@H]1CCS(=O)(=O)C1 14361541 WKFQCNSXNCXPNY-SGTLLEGYSA-N 472.361 1.252 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4cc(F)ccc4c3=O)CC2)cc1 16544008 UIARXNKXPYBKMK-UHFFFAOYSA-N 472.498 1.271 0 40 JDAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)Nc2ccccc2)CC1 20465557 JMLICXQKIQPBSI-WZYRSQIMSA-N 456.543 1.128 0 40 JDAB biogenic,in-vitro COC(=O)[C@H](CCSC)NC(=O)COc1ccc2c(c1)OC1(CCN(C(C)=O)CC1)CC2=O 20729201 AOBKBZAPAOGZHG-SFHVURJKSA-N 478.567 1.823 0 40 JDAB C[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCN(c2ncccn2)CC1 26468526 PISSPXNZMOMVTG-CQSZACIVSA-N 452.968 1.530 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 33531060 OXDDORIXZKUNBF-INTKATGVSA-N 486.590 1.373 0 40 JDAB CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@H]1C(=O)O 35678159 BHZXIKVQEXLQCR-VWXURSGXSA-N 471.510 1.929 0 40 JDAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccc(F)cc2)CC1 36594773 AJFVHUXFRSJEMR-GOSISDBHSA-N 454.458 1.918 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 39995761 SFEGKMDXEHTHBE-QZTJIDSGSA-N 475.567 1.643 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(NC(C)=O)c4)c(=O)c3s2)C1 67226362 MEIZVASQUSPXFC-HNNXBMFYSA-N 497.581 1.803 0 40 JDAB COc1ccccc1N1C(=O)C[C@@H](N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O 97589972 RLSVSUMBHNGLJP-UTKZUKDTSA-N 451.479 1.311 0 40 JDAB C[C@@]12N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(N)=O 104503691 NHUKYKGRNVDCFL-GZBUJGOXSA-N 457.458 1.773 0 40 JDAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1 222652240 BHNXQABHLPXFTG-UHFFFAOYSA-N 461.569 1.879 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc1 222769347 UQOJQXXEJQRDDD-UHFFFAOYSA-N 483.612 1.464 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1C 226045300 YXDLVPBDOYJPEP-UHFFFAOYSA-N 469.585 1.822 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 408616541 GZLAYONMBNWCLD-UHFFFAOYSA-N 479.555 1.875 0 40 JDAB O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 575422895 DCSFKMZOTZOIKP-ZJUUUORDSA-N 470.183 1.270 0 40 JDAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)Cn3cncn3)CCO2)ccc1Cl 585284233 HQQVIYAZRFQHAS-JOCHJYFZSA-N 477.949 1.165 0 40 JDAB COC(=O)C[C@@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418670 DENCXGWHEMEOML-KRWDZBQOSA-N 484.509 1.396 0 40 JDAB CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@H](Cc2ccccc2)C(=O)N1 643563036 FZVILDTXNMSMKY-NRSPTQNISA-N 481.549 1.911 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(S(=O)(=O)c1cn(C)cn1)C2 1549167557 PXTRWHMEUKLJTR-HXUWFJFHSA-N 471.583 1.434 0 40 JDAB Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N[C@@H]2CCS(=O)(=O)C2)cc1 8884059 NAWXBFYTIXRNAI-LLVKDONJSA-N 450.585 1.287 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccccc1N1CCOCC1 8900062 JYXVWCOSMVBFGM-UHFFFAOYSA-N 486.638 1.629 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)ccc1F 9577859 TXSPYTFWNLYQBT-NRFANRHFSA-N 477.558 1.736 0 40 JDAB O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 10151415 HDTQNNDVLOWWCK-UHFFFAOYSA-N 462.499 1.983 0 40 JDAB COCCNC(=O)NC(=O)CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 11338583 JZKPOOMLJSGNFE-UHFFFAOYSA-N 498.584 1.336 0 40 JDAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)C1 12647465 YHNJTMCGXOAFFC-IYBDPMFKSA-N 495.613 1.684 0 40 JDAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12897551 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COC(=O)CN(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 40155508 VUZDNMRTZBCAGQ-LJQANCHMSA-N 471.535 1.102 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414794 WEKOQFFUBJMYPY-FQEVSTJZSA-N 452.515 1.479 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(O)cc2)CC1 57999667 UOFJYRPBAYPMBF-SFHVURJKSA-N 474.583 1.562 0 40 JDAB Cc1nc(C)c2nc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 71404938 FCHFBNFJWTVVAV-KRWDZBQOSA-N 452.471 1.721 0 40 JDAB CC[C@@H](C)N(C(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1)[C@H]1CCS(=O)(=O)C1 95956095 WDVRQMMJDRCCKR-RTWAWAEBSA-N 478.659 1.674 0 40 JDAB O=C1C[C@H](NCc2ccco2)C(=O)N1c1ccc(N2C(=O)C[C@H](NCc3ccco3)C2=O)cc1 100580991 XUEJGLJPZLNVGE-PMACEKPBSA-N 462.462 1.716 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(S(N)(=O)=O)ccc21 100877547 WHBMITBOLZHDKM-LNVKXUELSA-N 487.515 1.761 0 40 JDAB COc1ccc([C@H](c2c(O)n3c(nc2=O)SCC3)c2c(O)nc3n(c2=O)CCS3)cc1OC 102876503 MANRQWWAAPSHLX-ZDUSSCGKSA-N 488.547 1.620 0 40 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9491246 BOLCZEQNZIGTFA-UHFFFAOYSA-N 494.529 1.777 0 40 JDAB CC(C)OC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)cc1 9501338 FAHIDXXWHDAGAT-XOBRGWDASA-N 496.513 1.601 0 40 JDAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N(C)C 9579892 RUUBTXZWNKGAHQ-UHFFFAOYSA-N 459.480 1.023 0 40 JDAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn(OCc3ccccc3F)c2=O)cc1 9599680 YDRSYZNHDVTWSZ-UHFFFAOYSA-N 459.455 1.693 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(=O)c2cccs2)CC1 9670502 YIHYXOHCDOYYDN-VMPITWQZSA-N 475.592 1.767 0 40 JDAB COc1ccc(CCn2c(C)c(C)n3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1OC 9713079 AAHAMMPBDPACKB-UHFFFAOYSA-N 453.499 1.615 0 40 JDAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2 9746694 PZXRZXRZVXBSMV-MRXNPFEDSA-N 479.580 1.843 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 9815516 PJQOZIYYYPFVBS-UHFFFAOYSA-N 459.524 1.111 0 40 JDAB COC(=O)C1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)CC1 12892017 UEEBERVIFZUXBI-UHFFFAOYSA-N 479.599 1.328 0 40 JDAB CCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)[C@@H]1CCS(=O)(=O)C1 13016249 JKULEDNHXNYYSX-GFCCVEGCSA-N 461.516 1.388 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13116179 XOHPSJYKOPNQRF-PMACEKPBSA-N 472.501 1.855 0 40 JDAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nnc1C(F)(F)F 14067206 ZAVBJMCTVQAYMH-UHFFFAOYSA-N 489.545 1.948 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 14870436 TVCPJRVAUMNUFL-HNNXBMFYSA-N 467.569 1.647 0 40 JDAB CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(-n4cccn4)cc3)CN21 15708673 IDFIHMLOAPITRU-TYPHKJRUSA-N 483.642 1.749 0 40 JDAB biogenic,in-vitro Cc1cc(C)c2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969934 JLRMLSBSAUWVEO-KKSJDHSTSA-N 460.534 1.532 0 40 JDAB biogenic CCOc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)cc1 19819084 VOEHHSWDAKIKEN-QFIPXVFZSA-N 487.578 1.955 0 40 JDAB CCOc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)cc1 20111579 IFIABLZAUQMXPZ-LJQANCHMSA-N 467.478 1.945 0 40 JDAB biogenic O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1 20465645 XOCLHZJPOJTKCS-YXYSEUPNSA-N 461.950 1.168 0 40 JDAB biogenic,in-vitro COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cnn(C)c1C 22704410 SIMIZECEFXPPGG-RPXHZFJKSA-N 468.535 1.467 0 40 JDAB CCCCn1c(CN2CCN(c3ncccn3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23968242 LLVGIQFWUHRSTO-UHFFFAOYSA-N 499.641 1.970 0 40 JDAB CCCN(C(=O)CSc1nnnn1CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24831277 LJIMNYUCWFAYOQ-UHFFFAOYSA-N 472.575 1.345 0 40 JDAB O=C(CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1)NC1CC1 35334324 PVPZSHVXLLHKAL-UHFFFAOYSA-N 469.007 1.551 0 40 JDAB CC(C)N1C(=O)C(=O)N(CN2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O 40149234 ZCZISKGPKJSHSC-SJORKVTESA-N 479.578 1.371 0 40 JDAB O=C(NC[C@@H]1CN(c2ccc(N3C(=O)COC[C@@H]3O)cc2)C(=O)O1)c1ccc(Cl)s1 44136412 DZZZOMQJUMULNY-CJNGLKHVSA-N 451.888 1.838 0 40 JDAB in-vitro CCn1c(CCC(=O)N[C@H](C)C(=O)NC2CCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 48300303 ZPDRYOVMFNVDEM-OAHLLOKOSA-N 463.604 1.803 0 40 JDAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1ccc2c(c1)OCO2 65101319 SDQWOWGVGOVROB-UHFFFAOYSA-N 496.549 1.715 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NC[C@@H](O)c1ccccc1 101483566 BUAROLWKYNSYLV-KAGYGMCKSA-N 473.595 1.737 0 40 JDAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 102267867 QYQZDMGDLDTOBP-OYRHEFFESA-N 469.563 1.848 0 40 JDAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 257279847 OIKOXMYMCXOOQY-SANMLTNESA-N 450.583 1.981 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 3344884 XQUYWYULSSXSBX-QZTJIDSGSA-N 456.586 1.279 0 40 JDAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3520362 ICXMRLOKKQQBDO-UHFFFAOYSA-N 459.890 1.221 0 40 JDAB Cc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)s1 6444706 FVJGAUFVEYECTM-UHFFFAOYSA-N 457.541 1.373 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1C 9508449 YXTCQIDMPPODLT-MRXNPFEDSA-N 453.586 1.723 0 40 JDAB COc1cccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 9517568 GSABTFJEEIHFPF-OAHLLOKOSA-N 471.539 1.090 0 40 JDAB O=C(NC[C@@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519415 DWWZLWBHKSTXQH-QGZVFWFLSA-N 463.490 1.639 0 40 JDAB C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9838128 BXOINRSZPLRMCT-CYBMUJFWSA-N 454.526 1.524 0 40 JDAB O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccc(F)cc2)CC1 9907234 YJWVQGPHPOBOMQ-UHFFFAOYSA-N 458.509 1.979 0 40 JDAB O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 10256489 PKZXOJXUCRWWCD-UHFFFAOYSA-N 496.531 1.605 0 40 JDAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3CCN(c4ccccc4OC)CC3)C2=O)cc1 12550545 SBVADDGVPNALJT-UHFFFAOYSA-N 452.467 1.348 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1C 12622026 HLXIMHXPDGBKJZ-FOIQADDNSA-N 486.974 1.859 0 40 JDAB COc1ccc(CCNC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1OC 12653713 YLPJBIIAJUXMIW-MOPGFXCFSA-N 453.539 1.950 0 40 JDAB biogenic CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)NC)c2)NC(=O)N[C@H]1c1cccs1 12720896 OPLDMYYJNDBUJU-KRWDZBQOSA-N 479.536 1.684 0 40 JDAB CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1 12746072 PZHCFCMVPRUTII-QHCPKHFHSA-N 461.482 1.907 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)n2)cc1 12748394 PBOWCLBFSMLQJF-UHFFFAOYSA-N 498.565 1.343 0 40 JDAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12786296 KMJMZFBQDRLQOP-UHFFFAOYSA-N 469.563 1.824 0 40 JDAB CCN(CC)C(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 12985291 LYDSOKBFQNCFKT-UHFFFAOYSA-N 489.598 1.645 0 40 JDAB Cc1ccc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1S(=O)(=O)N1CCOCC1 13149031 HDWHNSMJRUDVBR-UHFFFAOYSA-N 476.946 1.962 0 40 JDAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 15127305 SSLOJYBPNHVZCF-UHFFFAOYSA-N 497.643 1.978 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 15320256 ZXNNBIUAUQDBBY-UHFFFAOYSA-N 453.517 1.543 0 40 JDAB COc1ccc(C)cc1N1C[C@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1=O 16695622 YLMFZSHXUOJBEP-JPYJTQIMSA-N 479.533 1.867 0 40 JDAB Cc1cc(NC(=O)CCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)ccc1S(=O)(=O)O 16952806 MXXVMXXYLWZDMO-UHFFFAOYSA-N 458.544 1.999 0 40 JDAB COC(=O)CNC(=O)CNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 16997612 NHECYUGNXHAZAP-IBGZPJMESA-N 473.551 1.620 0 40 JDAB CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 19961759 MDJYHDPDKXPKGG-HSZRJFAPSA-N 479.581 1.772 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1 20676531 PBFVKIQDIQKDOE-QFIPXVFZSA-N 484.000 1.813 0 40 JDAB CCOC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 22229328 AWZFPNPOSYFJMJ-UHFFFAOYSA-N 473.551 1.945 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1 22247689 FOVGMBOTBHCRTE-OAQYLSRUSA-N 459.568 1.699 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)c1 22798326 YUBOJNYSFKCTGW-GOSISDBHSA-N 463.556 1.700 0 40 JDAB Cc1ccc(CNC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 22996743 FGAGOVDCIJKHEZ-UHFFFAOYSA-N 458.584 1.978 0 40 JDAB O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 23968167 IYHZQAUANISZID-OAQYLSRUSA-N 468.579 1.749 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 25535680 UMNOXRBCWQBZKA-UHFFFAOYSA-N 454.516 1.425 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(c3ccccc3O)CC2)c(N)n(Cc2ccccc2)c1=O 36308288 IWUDCQDMNBJNBM-UHFFFAOYSA-N 463.538 1.371 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1 36625493 WNVRKEKWVTZFAF-OAQYLSRUSA-N 461.515 1.355 0 40 JDAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 40072528 XCPNHYKQNVHJSB-CYBMUJFWSA-N 465.553 1.886 0 40 JDAB C[C@@H](CNC(=O)c1ccc(CN2CCOCC2)cc1)NC(=O)c1ccc(CN2CCOCC2)cc1 59472916 TZAFEGFVEAVGDD-NRFANRHFSA-N 480.609 1.899 0 40 JDAB C[C@@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1 62734733 NRYDPRBSGSOEFW-LJQANCHMSA-N 488.610 1.833 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 67689618 UIUJHVWCELOWAK-OAQYLSRUSA-N 485.585 1.282 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 252694484 LIGPOFQPSUGLLW-QQCJEOGWSA-N 471.595 1.799 0 40 JDAB biogenic CCC/C=C/C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC 1616149602 GNMYZMZOACOUID-DVJDYOANSA-N 452.500 1.244 0 40 JDAB COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COCC(=O)O)C2)cc1 4237057 MXDSDRRRPSZAJF-GOEBONIOSA-N 455.467 1.156 0 40 JDAB biogenic,in-vitro O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 8790295 UNZNMYRTDVBSNM-DRKJMRBYSA-N 497.891 1.854 0 40 JDAB biogenic CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 8829680 JEMMGGSTUSIJIC-CQSZACIVSA-N 455.533 1.651 0 40 JDAB COC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 8893191 ZBQQHRUHPLCADD-UHFFFAOYSA-N 482.536 1.280 0 40 JDAB Cn1c(=O)c2c(nc(NCc3ccc(S(N)(=O)=O)cc3)n2Cc2ccccc2Cl)n(C)c1=O 9356364 CNAJPOHJRXBRBX-UHFFFAOYSA-N 488.957 1.395 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 9662214 KPDBEAYSBAGROU-QHCPKHFHSA-N 486.550 1.503 0 40 JDAB COc1ccc(CCNC(=O)COCC(=O)N2CCN(c3ccccc3OC)CC2)cc1OC 9721106 ZUCUGGOCCSINPA-UHFFFAOYSA-N 471.554 1.737 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccccc1OC 10157515 HSDOEYWFFOZTEN-RTBURBONSA-N 454.483 1.452 0 40 JDAB COc1ccc(F)cc1C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1 11222693 JNWVHWRQBZZQMZ-LBPRGKRZSA-N 452.460 1.886 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12791992 DWCCMDJKEQQEEW-HSZRJFAPSA-N 499.589 1.904 0 40 JDAB CC(C)CCN(C(=O)CN1C[C@H](C)O[C@@H](C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13060775 CUNRERIXVBFYJI-ROUUACIJSA-N 457.575 1.655 0 40 JDAB 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CCOC(=O)/C=C/c1ccc(NC(=O)CN2CCN(c3nnnn3-c3ccccc3)CC2)cc1 12940681 QLMNTRCHVRAHIG-JLHYYAGUSA-N 461.526 1.999 0 40 JDAB COc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)c(OC)c1 13765275 NOPQUUQMPZJRHG-UHFFFAOYSA-N 488.547 1.620 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)CC1 14184545 DAKSGSTUUBPTBQ-UHFFFAOYSA-N 454.552 1.993 0 40 JDAB O=C(CCNC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 15317011 QLQRCUJUSPJEIH-UHFFFAOYSA-N 476.555 1.659 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1 15823206 CPUSQTZUVUHBJK-DAYGRLMNSA-N 464.540 1.275 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15956864 WDHLJWGPWDLVFW-HOTVIMPFSA-N 455.898 1.650 0 40 JDAB biogenic CCCn1c(N)c(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c(=O)n(C)c1=O 22831188 LGUPIKUNZYBCRS-ZDUSSCGKSA-N 489.577 1.857 0 40 JDAB COc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)NC4CC4)CC3)[C@@H](c3ccco3)C2)cc1 22930180 GMRSDDSBHPQWPF-JOCHJYFZSA-N 465.554 1.862 0 40 JDAB CN(CC(=O)NCc1ccco1)C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl 27388765 HMXYHMUCVBRKHX-UHFFFAOYSA-N 455.298 1.207 0 40 JDAB COc1ccc([C@@H](CNC(=O)CN(C)S(=O)(=O)c2cccs2)N2CCOCC2)cc1 32716638 OMZQWJIJMYMCNC-GOSISDBHSA-N 453.586 1.567 0 40 JDAB CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32927519 BBQJJMQXNCUGMS-LLVKDONJSA-N 482.424 1.648 0 40 JDAB Cc1cc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)ccc1F 48044544 JNPJHKNSPUDRDK-UHFFFAOYSA-N 473.567 1.866 0 40 JDAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 59335117 WPIXPDROQBTSQE-HXUWFJFHSA-N 462.593 1.480 0 40 JDAB Cc1c(NC(=O)c2cnc(O)n(Cc3ccc4c(c3)OCO4)c2=O)c(=O)n(-c2ccccc2)n1C 77099330 HZDDXJMQHKADTG-UHFFFAOYSA-N 475.461 1.776 0 40 JDAB CC1(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]21)[C@@](C)(O)C3 102227577 YCCXOTBTLJGELG-MOUJEBFNSA-N 468.631 1.965 0 40 JDAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1 222558009 DVBGEVAQHCDZKG-KNQAVFIVSA-N 471.579 1.811 0 40 JDAB CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(S(C)(=O)=O)cc1 222942779 JMRRUUKTFNJKBL-GOSISDBHSA-N 484.596 1.995 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223453021 OKLVCHRTMKKFLK-IBGZPJMESA-N 473.551 1.783 0 40 JDAB CC(=O)N1CCN([C@@H]2CCC[C@@H](N(C)Cc3cc(C(C)(C)C)ccc3OCC(N)=O)[C@H]2O)CC1 257224645 FCRSOFQLEKAHOC-TZBSWOFLSA-N 474.646 1.726 0 40 JDAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN3CCOCC3)C2)CC1 257242524 ICXVTIRNDWKMEC-RUZDIDTESA-N 493.048 1.824 0 40 JDAB CCOC(=O)[C@@H](CC)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C 922306 HBIGPDOAQVEBEB-MRXNPFEDSA-N 454.574 1.937 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 5433928 RPJBCOPATAYJJT-FMWKFLBASA-N 485.522 1.620 0 40 JDAB biogenic,in-vitro COC(=O)c1ccccc1S(=O)(=O)N(CCCO)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6239393 UTZVFJXIKQKHIQ-UHFFFAOYSA-N 490.534 1.905 0 40 JDAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCCN1C(=O)CSC1=O 8826144 WUVMABSZYOJJNM-UHFFFAOYSA-N 483.549 1.517 0 40 JDAB COc1ccc2oc(=O)c(C(=O)N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc2c1 8833897 ISBWYYVXVZSKLE-UHFFFAOYSA-N 485.518 1.907 0 40 JDAB Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 8924922 UOTMLLIYCDOVBL-UHFFFAOYSA-N 497.503 1.418 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 9440625 HPTJJWKLXMPFHX-UHFFFAOYSA-N 497.595 1.696 0 40 JDAB Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9491129 DXEJRVYKMPNYTH-UHFFFAOYSA-N 474.583 1.903 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577272 XHHFGNUKINTHQR-GOSISDBHSA-N 487.912 1.788 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(=O)[nH]c1=O 9634460 YPNHMWWJBZMZHJ-UHFFFAOYSA-N 478.914 1.553 0 40 JDAB C[C@H](CSc1nnnn1-c1ccccc1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 9712981 NXLUGHBMJDKVBG-JTQLQIEISA-N 477.348 1.590 0 40 JDAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12803800 YHLBXJCMXKZUSM-LFIBNONCSA-N 496.545 1.122 0 40 JDAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 13039692 YEISSWUNWBEERQ-QHCPKHFHSA-N 450.451 1.946 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccccn2)CC1 13056085 LVCNPBDZAFFQRZ-GOSISDBHSA-N 452.577 1.970 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)ccc1Cl 13144879 VJKSYIXPJYQRES-INIZCTEOSA-N 454.888 1.912 0 40 JDAB O=S1(=O)C[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 13371566 AMGXNRXCNSIYHY-PMACEKPBSA-N 456.536 1.726 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCCCC2)cc1 14199500 UAHRJJWLIKDSMC-UHFFFAOYSA-N 471.626 1.902 0 40 JDAB COc1cccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 15786566 HLPTZKLPIPETCM-UHFFFAOYSA-N 451.520 1.481 0 40 JDAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1 16960454 XRBXBHOMRSBEOD-UHFFFAOYSA-N 460.446 1.983 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc(C(=O)OC)c1 20460792 UFYGRHBAALTIOV-UHFFFAOYSA-N 467.475 1.650 0 40 JDAB CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3OC)CC2)cc1 20676768 ANGYXWXUMHXRTM-QHCPKHFHSA-N 493.608 1.735 0 40 JDAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCc1ccc(Cl)cc1 22228268 WJFWIUOMXBZDDO-UHFFFAOYSA-N 465.959 1.336 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)CC2)cc1 30751213 VLNANRCGIVEFBV-UHFFFAOYSA-N 480.612 1.384 0 40 JDAB Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C)c12 32814738 LUAUOLDATWGPFW-UHFFFAOYSA-N 457.556 1.344 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)C2)cc1 35287182 PYBNXLVLNSJVRY-WAIKUNEKSA-N 486.550 1.594 0 40 JDAB Cn1c(-c2ccccc2)cn(CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1=S 48276627 BBRRELWZAMYWJF-KRWDZBQOSA-N 470.642 1.315 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(S(N)(=O)=O)ccc21 100877446 JBOUTMZGORLEIP-XDOYNYLZSA-N 479.536 1.672 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 102952426 JKTGKTPLJCKYHI-SFTDATJTSA-N 471.579 1.350 0 40 JDAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCCSc2ncn[nH]2)cc1 222669464 XERZDTFAADXDJU-UHFFFAOYSA-N 461.569 1.913 0 40 JDAB O=C(NCCSc1ncn[nH]1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 226082909 BZWJKKIRGJJBGA-GFCCVEGCSA-N 474.406 1.876 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245285110 VWCVUHYRRHONCE-MERXZDIISA-N 485.873 1.153 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2OC)C1 408666994 IPJIUDUBAWODHN-HNNXBMFYSA-N 455.467 1.769 0 40 JDAB CN(C)Cc1cccc(NC(=O)C(=O)NC[C@H](O)COc2ccc(I)cc2)c1 609003598 KFYPTBAOLZGTBM-KRWDZBQOSA-N 497.333 1.847 0 40 JDAB Cc1cc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(S(N)(=O)=O)cc4)c3n2)no1 2718479 XKRWENLDJQADFU-UHFFFAOYSA-N 461.485 1.196 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 3365188 MIOTWJJMMCLXSY-PSKZRQQASA-N 492.941 1.746 0 40 JDAB Cn1ccnc1SCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9115348 GSXFCIAZFRAOJB-UHFFFAOYSA-N 480.612 1.891 0 40 JDAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccc(=O)n(C)n2)CC1 9127149 TZLMSDOFJZEGKD-UHFFFAOYSA-N 476.603 1.205 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)sc2c1CC[C@H](C)C2 9244519 MPXIQYHLIWMTMR-NSHDSACASA-N 465.528 1.862 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)NCCc1ccccc1 9382047 LPBDDXWGWBNBEF-UHFFFAOYSA-N 480.525 1.825 0 40 JDAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)N1CCN(c2ncccn2)CC1 12691695 SUWDMPQGOSMLFH-UHFFFAOYSA-N 484.560 1.901 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1 13117907 UZATZYOZCXYBHH-DYESRHJHSA-N 484.578 1.763 0 40 JDAB COC(=O)c1sc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C(=O)OC)c1C 13146433 PDEGSKWFDMAPOK-CHWSQXEVSA-N 492.506 1.453 0 40 JDAB CCN1CCN(C(=S)N=P(c2ccccc2)(N2CCOCC2)N2CCOCC2)CC1 13301580 LCVFWOZJOBKHDW-UHFFFAOYSA-N 451.577 1.930 0 40 JDAB COc1ccccc1CNC(=O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 13629593 LMQZTWVXRDMDJS-IBGZPJMESA-N 459.568 1.919 0 40 JDAB COc1ccc(C(=O)NCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC 14113545 YYHSBMIRLZRQSQ-HNNXBMFYSA-N 468.510 1.656 0 40 JDAB CCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C1=O 14202049 UDHHLLPYFYFTQM-UHFFFAOYSA-N 463.343 1.458 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)c(=O)[nH]c1=O 14655979 HWLMIANLJVKGOI-LBPRGKRZSA-N 493.948 1.605 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 15959853 FIUVZNZTZNDYCW-FTENBXGMSA-N 485.578 1.893 0 40 JDAB biogenic COCCCn1cc(C(=O)N2CCN(CCOC)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839170 KKWGBXOZHACGBQ-UHFFFAOYSA-N 453.543 1.580 0 40 JDAB CCC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1CN(c3ccccc3OC)CCN21 18067645 YDZYEJQDDUFCNM-HXUWFJFHSA-N 477.521 1.647 0 40 JDAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cs1 18235838 HDUSTKFNPLZIFP-UHFFFAOYSA-N 450.524 1.845 0 40 JDAB CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 20518851 FDCNLTQJGIADEP-UHFFFAOYSA-N 465.385 1.926 0 40 JDAB Cc1cc(CN2CCN(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)no1 22785288 MLHKVTYZWKSOHX-UHFFFAOYSA-N 477.587 1.069 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(Cc4ccccc4)CC3)CC2)cc1 22917760 JSERNRNXUSLJAZ-UHFFFAOYSA-N 456.612 1.646 0 40 JDAB COc1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1S(=O)(=O)N1CCOCC1 23064757 VHELQPRYFZKRNH-UHFFFAOYSA-N 464.525 1.126 0 40 JDAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 24960744 UZBAUYFGDQTCTI-WBVHZDCISA-N 493.607 1.933 0 40 JDAB CCn1c(COC(=O)c2c(C)nsc2N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 25066789 OACWKOJAMUGVQV-UHFFFAOYSA-N 465.557 1.781 0 40 JDAB CCCS(=O)(=O)NC1CCN(C(=O)[C@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)CC1 31600103 JMTYJMHXCFPCIJ-HXUWFJFHSA-N 469.604 1.779 0 40 JDAB C[C@@H](OC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)C(=O)N(C)c1ccccc1 33047490 QEBWKPHKZJZAED-MRXNPFEDSA-N 499.545 1.757 0 40 JDAB O=C(c1ccoc1)N1CCN(Cn2c(=S)oc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1 40149132 ZYTZFPRJMVWUHV-UHFFFAOYSA-N 492.579 1.993 0 40 JDAB COc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccc(OC)c(OC)c4)cnc32)cc1 40478243 HHVPXJUXJHUVMP-UHFFFAOYSA-N 450.455 1.319 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)s1 95946682 VEALLXUQRRIZCH-LLVKDONJSA-N 475.574 1.590 0 40 JDAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 101956344 YHKWYEVNKALBPI-MWDDYTRKSA-N 458.521 1.690 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl 104803749 ZTXWILRAROOGMT-BSYVCWPDSA-N 462.915 1.540 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CC(=O)Nc2ccccc21 225573336 PARJYRYMYUILKL-UHFFFAOYSA-N 459.524 1.634 0 40 JDAB O=C(COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O)Nc1nccs1 256055496 IWHITDLPHWKSQE-SDQBBNPISA-N 464.326 1.935 0 40 JDAB C[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260926413 IVFWANJQTAKBKL-GJZGRUSLSA-N 482.580 1.893 0 40 JDAB CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)CC1 408620052 JNYAVANMQKOXKS-UHFFFAOYSA-N 462.366 1.511 0 40 JDAB COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)ccc1OCC(=O)O 409210441 IQKDVCBXSLKELL-TUTDSIAXSA-N 450.469 1.490 0 40 JDAB COCCNC(=O)NC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 8824846 AQYMWYCOOVJSIP-UHFFFAOYSA-N 477.445 1.481 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)o2)cc1 9518668 YIRGBXKWFIBOCY-UHFFFAOYSA-N 475.552 1.981 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccc2c(c1)OCO2 9665659 IMNYQUKNDHSANH-UHFFFAOYSA-N 468.915 1.785 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 10219699 KWLHMEKISOUSGS-UHFFFAOYSA-N 454.464 1.284 0 40 JDAB COc1cc(C(=O)N2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)ccc1OCc1ccccc1 12624621 ATDREEKDCTXGLQ-HXUWFJFHSA-N 472.563 1.993 0 40 JDAB NC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)CC1 12681460 YQFQBHZWSJXOJC-UHFFFAOYSA-N 459.524 1.986 0 40 JDAB CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 18160422 HSGDJSOWRYOMNC-UHFFFAOYSA-N 457.618 1.539 0 40 JDAB CCCn1c(O)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 18523930 BAWOYQDOWRGGQH-UHFFFAOYSA-N 467.573 1.222 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3Cl)CC2)c1 19820910 PCGUFGXHGUKXAS-JOCHJYFZSA-N 499.999 1.826 0 40 JDAB O=C(Cn1c(S)nc2ncccc2c1=O)NCCCN1CCN(c2ccccc2F)CC1 20618273 JSALYQVMCWXZAJ-UHFFFAOYSA-N 456.547 1.548 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cnn(C)c1C 22704413 SIMIZECEFXPPGG-DMVFFGLYSA-N 468.535 1.467 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)Nc2c3c(nn2CC(=O)NCCc2ccccc2)CSC3)CC1 23139682 AWINHRILAPKSAR-UHFFFAOYSA-N 491.639 1.599 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCNC3=O)ccc2Cl)C[C@@H](C)O1 32776127 SLYJOJJQQVAOOV-FRRDWIJNSA-N 473.935 1.235 0 40 JDAB Cc1nc2cc(C(=O)N3CCC[C@H](c4c(S(C)(=O)=O)cnc5ncnn45)C3)ccc2n1C 57730087 HNFJYSXHXYNMSJ-HNNXBMFYSA-N 453.528 1.743 0 40 JDAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCC2(CC1)OCCO2 72329718 GHJSYSHMJXUVPS-UHFFFAOYSA-N 469.454 1.157 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1 245230194 NCQXYHKCRDLWGY-RZFRIWOHSA-N 479.508 1.878 0 40 JDAB CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(N4CCN(C)CC4)cc3)C2)ncn1 257264046 LSRMCOFCOWKNFG-DEOSSOPVSA-N 453.591 1.374 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3nc(C)no3)[C@H]21 604405662 UFFRJCYRCWLTQH-NRFANRHFSA-N 463.450 1.826 0 40 JDAB biogenic Cn1c(=O)c2c(nc(SCC(=O)NCCc3ccccc3)n2Cc2ccccc2)n(C)c1=O 930451 DAUNJMLVTSRXGJ-UHFFFAOYSA-N 463.563 1.933 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](OCCCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4403287 HZBUORIRACTLIV-OOYIDZMOSA-N 466.483 1.719 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(C)=O)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 8844367 MZXXWNWABKHVLS-ZSYZGHEHSA-N 482.438 1.057 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 9284476 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AVWYLUYGHXBJBH-YOEHRIQHSA-N 451.545 1.100 0 40 JDAB COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 13005303 WGLLXNOPKNKPFD-UHFFFAOYSA-N 464.496 1.757 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1 20676536 PBFVKIQDIQKDOE-JOCHJYFZSA-N 484.000 1.813 0 40 JDAB COc1cc2ncn(CC(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2cc1OC 20725868 YTKCVTBUMRDORO-UHFFFAOYSA-N 483.500 1.018 0 40 JDAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)c2ccc(CCNS(C)(=O)=O)s2)C1=O 21762011 NPFKHVFNPYUJJG-IBGZPJMESA-N 471.507 1.768 0 40 JDAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228986 GFIGVJVAAXRDGC-UHFFFAOYSA-N 451.932 1.924 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)[C@@H]1CCS(=O)(=O)C1 22419192 PGGKBAAMNDAAPT-BXUZGUMPSA-N 493.611 1.208 0 40 JDAB Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCOCC1 25515520 KTZLORPUYVCJBD-UHFFFAOYSA-N 487.578 1.703 0 40 JDAB COc1cccc([C@H](NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2nccn2C)c1 29096164 SBPOUBNMUCZOKI-FQEVSTJZSA-N 453.524 1.763 0 40 JDAB COc1ccc(C(=O)N2CCCN(C(=O)Cc3ccccn3)CC2)cc1S(=O)(=O)N(C)C 58102896 MTFHUDBRMLTYCQ-UHFFFAOYSA-N 460.556 1.258 0 40 JDAB COc1ccccc1N1CCN(C(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)CC1 67320236 MEHGYZCDSUIVDJ-UHFFFAOYSA-N 452.486 1.804 0 40 JDAB CC[C@H](NC[C@@H](O)CN(c1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O 95117138 CKYDTTXPYPONBJ-CTNGQTDRSA-N 463.556 1.962 0 40 JDAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 225091750 ADHXCLGSGAOSDS-UHFFFAOYSA-N 475.592 1.681 0 40 JDAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCN3CCOCC3)CC2=O)cc1 408579800 PCIIMEHNQQGAPY-HXUWFJFHSA-N 480.565 1.814 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCCOC)c1ccc2c(c1)OCO2 408706056 UGVAMXXLVQFVDV-UHFFFAOYSA-N 477.539 1.976 0 40 JDAB O=S1(=O)C[C@H](O)[C@@H](N(CCNC(=S)Nc2ccccc2)C(=S)Nc2ccccc2)C1 575420893 KTKRDKIICPVIJP-ROUUACIJSA-N 464.638 1.830 0 40 JDAB O=C(CN1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1)N[C@@H]1CCSC1=O 643554367 HKRDHIZGHKJBGY-JPYJTQIMSA-N 461.584 1.127 0 40 JDAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCCNC1=O 643566806 XJDGDNLXUKCHRQ-OALUTQOASA-N 458.559 1.131 0 40 JDAB O=C(NC[C@@H](O)COc1ccc(I)cc1)c1cc2n(n1)CCC[C@H]2O 1631344115 LVALSMRILFCZHR-MLGOLLRUSA-N 457.268 1.485 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 3412135 RKICNNJYJTXTLX-UHFFFAOYSA-N 488.547 1.825 0 40 JDAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cc(OC)ccc4OC)CO[C@H]23)cc1 4235624 FXBGJALMNCBSLM-RCVZYCBYSA-N 494.522 1.774 0 40 JDAB biogenic,in-vitro O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCCO2 9057890 WMNYFKOGWVXMAN-UHFFFAOYSA-N 454.526 1.670 0 40 JDAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1 9578556 LHZCPAUBIMKUMV-UHFFFAOYSA-N 456.528 1.056 0 40 JDAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1 11234058 LRZCARWFOHOJGK-UHFFFAOYSA-N 473.507 1.275 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccco1)N1CCCC1 11997766 YXOXSTYCYNFRBV-QGZVFWFLSA-N 467.569 1.770 0 40 JDAB Cc1nn(C)c2ncc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12 12560643 YLPPLXBGRCLZJB-UHFFFAOYSA-N 451.530 1.098 0 40 JDAB Cc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 15536432 GWPIDXLGBBYAKJ-QFIPXVFZSA-N 491.585 1.958 0 40 JDAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 16277188 GZQCVPNHZMMQRB-UHFFFAOYSA-N 462.459 1.302 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 20611287 APMNJQBDRKMCMF-XVIHEJCXSA-N 496.951 1.843 0 40 JDAB biogenic CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1 20866703 YTCHBGIWGGJDGF-IBGZPJMESA-N 491.566 1.947 0 40 JDAB CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2nccs2)CC1 23009040 BXSGYSJUMMHBEN-INIZCTEOSA-N 471.004 1.678 0 40 JDAB CCN1CCN(c2ccc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2C)CC1 32837431 HSRYYLIBTFZFEU-GOSISDBHSA-N 461.588 1.241 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(CCNS(C)(=O)=O)s2)NC(=O)N[C@H]1c1ccco1 36795093 NOUHHDUYUPCHBG-KRWDZBQOSA-N 497.551 1.461 0 40 JDAB Cn1c([C@@H]2CCS(=O)(=O)C2)nn(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)c1=S 40149174 QQFOAZPCEQMFRY-MRXNPFEDSA-N 489.623 1.819 0 40 JDAB COc1cc(OC)cc(N2C(=O)C[C@H](N3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)c1 95483184 AWNQFZYDFFWRDL-NRFANRHFSA-N 464.522 1.764 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(=O)[nH]c1=O 101822312 RQYFIOVLFQKNQL-HOTGVXAUSA-N 461.563 1.473 0 40 JDAB 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](c2ccccc2O)[C@H]31 105685313 PJLYTVQEDZKMFE-UIPIKNAPSA-N 458.517 1.700 0 40 JDAB Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)NCC[C@@]12CCCC[C@@H]1c1c(O)nc(O)nc1O2 257205292 AYKGDONYLZDMIH-DMZKTXOQSA-N 459.503 1.951 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1 408627334 ZHLOJUZTUNZXTJ-UHFFFAOYSA-N 457.902 1.963 0 40 JDAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ncc[nH]4)C[C@@H]13)O2 514287373 LOYXJWRZNJETHY-BJLQDIEVSA-N 451.527 1.349 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1ccsc1)C2 514287439 CDDRUQVFAQGMJV-LUEXDFBHSA-N 485.606 1.928 0 40 JDAB CCOC(=O)c1ccc(NC(=O)N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 585162584 MUEWBBMRGHESRF-CADBVGFASA-N 466.443 1.136 0 40 JDAB COc1cc(CN2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)ccc1OCCCN(C)C 585274282 UXOCINFNUQPAMP-FYYLOGMGSA-N 478.615 1.210 0 40 JDAB COc1cc(C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)on1 1565555508 JENBGCLRPUAICH-UUOWRZLLSA-N 462.510 1.966 0 40 JDAB CSCC(=O)N1CC[C@H](NC(=O)Nc2cccc(SC)c2)[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C 4151639 HFFQFFOHZNFZBO-JQHSSLGASA-N 481.644 1.489 0 40 JDAB biogenic,in-vitro C[C@H]1CCCC[C@]12N=C(O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)C2=O 9083358 OWDFPIKMBOPSSI-QKKBWIMNSA-N 472.527 1.921 0 40 JDAB COC[C@H](C)n1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nc2ccccc2c1=O 9120315 ZOXGMPNNMWEMST-AWEZNQCLSA-N 487.582 1.678 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1 11906381 QYXVALNYXXOQGQ-UHFFFAOYSA-N 465.553 1.699 0 40 JDAB CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 12412330 AWZCSMNWVIMYFH-GOSISDBHSA-N 470.511 1.605 0 40 JDAB biogenic,in-vitro CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 12631057 VVSIZABXBWRWEN-UHFFFAOYSA-N 495.579 1.502 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c1C 12976766 XPORVHBXUAOKBD-STQMWFEESA-N 454.574 1.887 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(=O)[nH]c1=O 13041714 JOXBHEZTOTWIBG-UHFFFAOYSA-N 465.576 1.472 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(N2CCCC2=O)cc1 13127355 SIQDIPAZAAWZCG-LDADJPATSA-N 496.589 1.688 0 40 JDAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13164038 GTKJRVIKHXJUHD-UHFFFAOYSA-N 485.606 1.911 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCC(F)(F)F)nc1 14521172 PHSVTQKLARBPRM-UHFFFAOYSA-N 459.446 1.974 0 40 JDAB CCOC(=O)[C@@H]1CCc2sc3ncn(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c(=O)c3c21 19797227 VAELBAOCZWKYLZ-CYBMUJFWSA-N 476.536 1.337 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCC(C)C)n2N)c1 20793029 ZMBMHTAHJAFNJE-UHFFFAOYSA-N 454.622 1.944 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1OCC 21871684 NSCIOLLXMFHZJP-UHFFFAOYSA-N 475.633 1.911 0 40 JDAB COc1cn(CC(=O)Nc2ccc(Br)cc2)c(CN2CCN(C(C)=O)CC2)cc1=O 22698578 RNZDJKOFFYWJCW-UHFFFAOYSA-N 477.359 1.922 0 40 JDAB Cn1c(CCC(=O)N(CCC(N)=O)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 24842538 AZOFRGGBDRSLPE-UHFFFAOYSA-N 499.593 1.435 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4N4C(=O)CC[C@@]34C)CC2)cc1 31877132 OKIVMEYFXYDMKV-VWLOTQADSA-N 496.589 1.827 0 40 JDAB Cc1nc2c(C(=O)NCCN3CCOCC3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616427 FWKZRCWNHLAIDP-LJQANCHMSA-N 483.594 1.828 0 40 JDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 35939835 UUEXNVWSKMXLHB-FDCRZUCXSA-N 494.411 1.563 0 40 JDAB COc1cccc(CNC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)c1OC 57520284 SIFNKRPZGKSWQO-UHFFFAOYSA-N 468.539 1.980 0 40 JDAB CCCn1cc(C(=O)N2CCN(C)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337840 MQTVHGZNSWDFOX-UHFFFAOYSA-N 495.049 1.845 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)c(CN4CCSCC4)coc3=O)CC2)cc1 79475658 KQGFDWRKIVAJKI-UHFFFAOYSA-N 495.623 1.409 0 40 JDAB CNC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@@H]3C2=O)c1 95475883 WTJWQWIBOHNIMW-RYRKJORJSA-N 465.487 1.533 0 40 JDAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102129592 KIQRDMHXUGSLJB-HUUCEWRRSA-N 461.902 1.621 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 110546487 VWCVUHYRRHONCE-KKKDIUQISA-N 485.873 1.153 0 40 JDAB O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 206239645 UTIXKEOYJWEMTM-IXDOHACOSA-N 464.478 1.033 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1OC 408650888 CHEPDCCAITXLBA-AWEZNQCLSA-N 459.430 1.518 0 40 JDAB O=C(O)c1cc(=O)c2c([C@H](O)[C@@H](O)[C@H](O)c3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 675082882 ZMNQCWFXSPNAAK-AERCQKQUSA-N 468.370 1.424 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 691969 VLVJPRPEAFQEJR-KRWDZBQOSA-N 453.542 1.903 0 40 JDAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 3477685 KEFFCQGFHVVOSI-UUOWRZLLSA-N 483.546 1.432 0 40 JDAB CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)CC(C)(C)CC(=O)O)CO[C@H]23)c1 4147910 ZYHBESMQLKQEGX-XAMWDVODSA-N 474.518 1.246 0 40 JDAB biogenic,in-vitro COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1 8672626 DRTKQWHEBWYPMA-QFIPXVFZSA-N 463.542 1.503 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 8861042 HGQCJLYKJKDBTO-AUSIDOKSSA-N 455.536 1.982 0 40 JDAB CCN(Cc1ccc(OC)c(F)c1)C(=O)COC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 9216679 YDAIDABARTXHEY-UHFFFAOYSA-N 457.458 1.820 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc3ccncc3)C2)cc1 9340890 ZWYCJTLUYWPQFV-FUHWJXTLSA-N 460.556 1.312 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)N2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1 9613308 BQEKEEVXDHKTKH-HNNXBMFYSA-N 464.544 1.208 0 40 JDAB Cc1ccc(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1S(=O)(=O)N1CCOCC1 9780721 YLGDSWFVLJXRRT-UHFFFAOYSA-N 498.561 1.026 0 40 JDAB CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C)C(=O)NC[C@@H]3CCCO3)nc(CC(C)C)nc21 10525210 BBKVWRPBCOIASZ-CABCVRRESA-N 463.604 1.875 0 40 JDAB Cc1ccc(NC(=O)CN2CCC(NS(C)(=O)=O)CC2)cc1S(=O)(=O)N1CCCCC1 11103551 TXBKOXCNSLYMBG-UHFFFAOYSA-N 472.633 1.122 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)n2c1 11182155 WWCFWKMUILVSTH-GFCCVEGCSA-N 456.594 1.865 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)NCc1ccccc1 12817884 ZSRKVDQWZGJELB-UHFFFAOYSA-N 452.483 1.297 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cc1 12851835 WITFBQCHAPPHNW-OWZDWXTDSA-N 469.585 1.698 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O 12872813 OYZYPBPDZFHCDH-HNNXBMFYSA-N 469.542 1.983 0 40 JDAB CCOc1ccc(OC[C@@H](O)Cn2c(=O)c(=O)n(CC)c3ccc(S(=O)(=O)N(C)C)cc32)cc1 12943882 AOSQNHPTQRVSLC-INIZCTEOSA-N 491.566 1.272 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)cc1 13524370 CVCWGWUAXPBGNP-UHFFFAOYSA-N 466.523 1.850 0 40 JDAB CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1 13775276 PBVURRRHYQPZOW-RCCFBDPRSA-N 488.287 1.746 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)COc3ccccc3F)CC2)cc1 15881618 UYDHIVYZPTUYDW-UHFFFAOYSA-N 451.520 1.336 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(-n4cnnn4)c3)c2c1 16680182 OFINNWNOGHUWTO-UHFFFAOYSA-N 467.511 1.787 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1 20050663 FTYGOPJRZXBTGM-UHFFFAOYSA-N 476.507 1.674 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 21604235 NGQMPPNJXSNNFW-ZBFHGGJFSA-N 453.513 1.388 0 40 JDAB COc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1 22531809 MWMWGBYCRRKPBJ-NQIIRXRSSA-N 451.479 1.311 0 40 JDAB COc1ccc([C@H](CNC(=O)CN(C)S(=O)(=O)c2cccs2)N2CCOCC2)cc1 32716639 OMZQWJIJMYMCNC-SFHVURJKSA-N 453.586 1.567 0 40 JDAB O=C(NCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 32802979 FSUBBTZFBUEMEN-UHFFFAOYSA-N 488.566 1.294 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(F)cc4)o3)[C@@H]2SC1 33514770 OWPCICTXXRENQR-UTKZUKDTSA-N 490.465 1.913 0 40 JDAB CCn1cc(C(=O)NCCCN(C)C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338603 IBKWNSCEMNXHNN-UHFFFAOYSA-N 476.647 1.712 0 40 JDAB COc1ccnc(N2CCN([C@@H](C)C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)CC2)n1 69351736 IBFCFYWJFPINIR-INIZCTEOSA-N 462.576 1.321 0 40 JDAB Cn1nc(N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)ccc1=O 90592482 BEHXYNQLCWHULA-UHFFFAOYSA-N 474.568 1.893 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 101753089 DJYRJWOQLSIBBS-HOTGVXAUSA-N 495.454 1.975 0 40 JDAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc4[nH]c(C(C)C)nc4c3)C[C@H]2O)c(=O)nc1O 257341012 ZILVJSSDSGCAHS-LSRZYVKLSA-N 469.542 1.674 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1 408584122 LVJOOIMOKHWFDB-CYBMUJFWSA-N 464.496 1.882 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 408662714 XNELCPBEFHHNQC-HNNXBMFYSA-N 471.466 1.388 0 40 JDAB COc1ccccc1OCC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2 643565271 ADZHKOBRTMPLTR-LEWJYISDSA-N 498.576 1.546 0 40 JDAB CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(=O)N(C)CC1=O 643570791 RQLXASSDEFCLAR-NRFANRHFSA-N 480.565 1.233 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(S(=O)(=O)c1cn(C)cn1)CC2 1549166450 DMBJEEQICVYTOH-HXUWFJFHSA-N 473.599 1.680 0 40 JDAB CCn1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)n1 2735615 XYZDVVJBYDIGDO-NHYWBVRUSA-N 466.570 1.207 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)c(C(F)(F)F)c3Br)[C@@H]2SC1 2783436 OSLSAIUPWGXNMX-MADCSZMMSA-N 469.239 1.574 0 40 JDAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4cccc(OC)c4)CO[C@H]23)c1 4147942 IILXESRMIKJPDT-VNTMZGSJSA-N 496.549 1.829 0 40 JDAB biogenic,in-vitro CC(=O)O[C@@H]1C[C@@]2(O)[C@@H](C)C(=O)[C@@]3([C@@H]1[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O)[C@H]2O 4268193 VBDLQDDQOOVLBG-UUEPEMFISA-N 452.544 1.374 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCN1C(=O)c2ccccc2C1=O 9083597 CUAGZPQTUDWAKO-HWPZZCPQSA-N 487.317 1.818 0 40 JDAB Cn1c(=O)c2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc(C(C)(C)C)nc2n(C)c1=O 9126455 NFRMEPZWUBXXGC-UHFFFAOYSA-N 469.527 1.225 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9256743 IQUNEQCILACSSM-UHFFFAOYSA-N 454.574 1.226 0 40 JDAB CC(C)CNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 9630675 ZJLMSMIIOGODRK-HZPDHXFCSA-N 453.561 1.992 0 40 JDAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCS(=O)(=O)C4)nnc23)cc1 9635609 BJLGHNUYJZWLME-QGZVFWFLSA-N 497.602 1.796 0 40 JDAB Cc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)cc1 10287884 NIMSBARNIAJIRI-UHFFFAOYSA-N 465.597 1.603 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)ccc1F 11463760 GYQQOWTZHYKLHU-UHFFFAOYSA-N 457.505 1.812 0 40 JDAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)cc12 11478394 YSSPXHCMWXKIQW-ZDUSSCGKSA-N 451.501 1.995 0 40 JDAB Cc1nn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12908467 VGBJOGCTOOSULY-UHFFFAOYSA-N 497.577 1.829 0 40 JDAB O=S(=O)(c1ccc(Br)s1)N1CCN(S(=O)(=O)N2CCCCC2)CC1 12941701 BCRQJTLDBPGZPO-UHFFFAOYSA-N 458.425 1.548 0 40 JDAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O 12947863 YDYVHBAUAMADOD-CPJLOUKISA-N 464.522 1.908 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)NC(=O)NC1 12980459 QDBKEKZHYHLAMG-UHFFFAOYSA-N 485.946 1.414 0 40 JDAB O=S(=O)(c1ccccc1F)N1CCN(C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1 12999914 MHFKOVDIWFIQSB-QGZVFWFLSA-N 452.504 1.438 0 40 JDAB Cc1ccc(N2C[C@@H](C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 14136638 GUYBCMHHUQWFTL-IBGZPJMESA-N 457.552 1.685 0 40 JDAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1=O 14160942 WUOQMWYFSFJCKE-OAHLLOKOSA-N 477.514 1.847 0 40 JDAB COCCNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)ccc1OC 15512611 GCKCLWWDRXVNQZ-UHFFFAOYSA-N 472.567 1.450 0 40 JDAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nn1cnc2ccccc2c1=O 15576060 IGZXIKLBXRKROQ-UHFFFAOYSA-N 472.523 1.777 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCCC2=O)cc1 18105553 XKIRZUGSDNLURL-UHFFFAOYSA-N 457.552 1.760 0 40 JDAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 19818702 ZLWKBJGMFBJVFV-HSZRJFAPSA-N 497.571 1.702 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc4ccccc24)CC(=O)N3)CC1 19819014 UNCKOGPOCAOAKE-INIZCTEOSA-N 460.494 1.689 0 40 JDAB Cc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)cc1 19819025 DFJRZKDNRFLSBY-NRFANRHFSA-N 457.552 1.865 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C)cc3C)CC2)c1 22609468 PJOVKQIQABEYGM-XMMPIXPASA-N 493.608 1.790 0 40 JDAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CN(CC(C)C)CCO3)cc2)C1 22694275 AFZVDOCHYCRZHR-PSWAGMNNSA-N 474.646 1.860 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22788230 QJHKCZGGNVTMIB-MRXNPFEDSA-N 466.567 1.638 0 40 JDAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccccc2Cl)CC1 22816527 JZOXZKPEZNVLCX-UHFFFAOYSA-N 469.977 1.466 0 40 JDAB COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851433 NQNFYRMTYFVYIW-HXUWFJFHSA-N 472.517 1.297 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(Cn3nnn(-c4ccc(Cl)cc4)c3=S)CC2)C[C@@H](C)O1 23194896 YCIKYKFVUHLQDN-GASCZTMLSA-N 488.039 1.381 0 40 JDAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23818068 ZWBNUYPVONUFHN-UHFFFAOYSA-N 450.517 1.033 0 40 JDAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O 32854931 TVLUNRFTWHWYFX-SBHAEUEKSA-N 463.604 1.093 0 40 JDAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 32889008 FXHMZIFGSFWROZ-SFHVURJKSA-N 457.980 1.370 0 40 JDAB CCN(CC)c1ccc(CNC(=O)C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)COC)cc2)cn1 40122652 RFHVZSGSIPOJTJ-INIZCTEOSA-N 477.587 1.496 0 40 JDAB Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(S(=O)(=O)N(C)C)c1 40154870 CLXLACRPRFPNNV-UHFFFAOYSA-N 455.558 1.513 0 40 JDAB NC(=O)C1CCN(c2nc(N3CCN(CCO)CC3)nc3c2cnn3-c2ccc(Cl)cc2)CC1 40283907 ORQRIEFYZATUKB-UHFFFAOYSA-N 484.992 1.285 0 40 JDAB O=c1c(Cl)c(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cnn1-c1ccc(C(F)(F)F)cn1 62728414 OWZZOAIXWDYJJI-CYBMUJFWSA-N 477.896 1.609 0 40 JDAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCC(=O)CC2)CC1 67337952 USERYEHTVXUSPO-UHFFFAOYSA-N 479.990 1.698 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)ccc12 105690378 BWAZIXXSFLWCIY-VVWQDTPRSA-N 454.483 1.849 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1 222659904 HRBQQERPYMZIBM-JTQLQIEISA-N 460.559 1.605 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1 222759383 GTPXMWRBORDAKT-UHFFFAOYSA-N 497.639 1.711 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCCn3cncn3)CC[C@@H]2Oc2ccccc2)CC1 257341332 ZJXKJCXELXKJFD-UNMCSNQZSA-N 454.575 1.519 0 40 JDAB COc1cc(CNC[C@@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCCN(C)C 585272441 LCTOLBQOAGUMDR-DEOSSOPVSA-N 458.607 1.613 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)CC1 9051568 ZHPURGDANPINFK-SFHVURJKSA-N 463.556 1.244 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1nnc2ccccn12 9479230 ZLNIFIQQHAYBIE-UHFFFAOYSA-N 470.511 1.128 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)CN2C(=O)COc3ccccc32)c(=O)[nH]c1=O 9592520 WWIXYVAMRPZMTA-UHFFFAOYSA-N 467.482 1.471 0 40 JDAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)c(OC)c1 9713336 YGDXDHMUVXQLJF-UHFFFAOYSA-N 474.477 1.308 0 40 JDAB COC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C(N)=O)C1 9762045 VYZQAYAGCRRSKY-UHFFFAOYSA-N 456.480 1.877 0 40 JDAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 9783829 COMGWAUSMYIFJM-UHFFFAOYSA-N 477.934 1.637 0 40 JDAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 9988677 PRYFIXDMBSSDSU-UHFFFAOYSA-N 457.867 1.380 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1 10287969 XMSZDXPRXPNELA-UHFFFAOYSA-N 486.015 1.948 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 12872756 JIYSTGUHCGRENR-PXAZEXFGSA-N 455.558 1.725 0 40 JDAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 12879896 MJRUMTHBXHYJLP-LSDHHAIUSA-N 487.625 1.800 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 13070852 OTXZLBGAHQRUDJ-SBUREZEXSA-N 492.598 1.628 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2ccccn12 13138637 ADNUYNVLOWBEJO-UHFFFAOYSA-N 463.541 1.490 0 40 JDAB O=C([C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCCC1 13371455 KPAWJXISIQVRDY-HXUWFJFHSA-N 463.581 1.373 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(NC[C@H]3CCCO3)s1)C2=O 14077024 MAHUKJYHWPNIJB-BJCXPLBRSA-N 454.578 1.753 0 40 JDAB O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14185236 VWCLODMKSKONKI-OAQYLSRUSA-N 465.579 1.938 0 40 JDAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cc1 19299427 XKOGYWVXIAMIGU-UHFFFAOYSA-N 458.544 1.722 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 22229042 YNCGNYMCYWOOTR-UHFFFAOYSA-N 471.457 1.981 0 40 JDAB O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCC1(N2CCOCC2)CCCCC1 22804677 QWJBUADZVZSMIA-UHFFFAOYSA-N 475.609 1.533 0 40 JDAB CCOC(=O)C1=C(CN[C@]2(C)CCS(=O)(=O)C2)NC(=O)N[C@H]1c1ccccc1OC(F)F 32856177 FACGEHMEUAAMBK-OXJNMPFZSA-N 473.498 1.626 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1)N1CCCC1 36386931 JTKIHGCAXDYKSG-UHFFFAOYSA-N 456.568 1.868 0 40 JDAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C1CCN(S(C)(=O)=O)CC1 57730903 VTASOGFEEUREJY-MRXNPFEDSA-N 468.526 1.755 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)NCCc4ccc(OC)c(OC)c4)c(=O)c3s2)CC1 67225869 JORJQAACOWERKA-UHFFFAOYSA-N 486.598 1.371 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(NC(C)=O)cc4)c(=O)c3s2)C1 67226366 JSHOKQRMMGIDRA-HNNXBMFYSA-N 497.581 1.803 0 40 JDAB CC(C)N1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 72329731 HGMPDCNPESRFGQ-UHFFFAOYSA-N 454.487 1.344 0 40 JDAB CN(C)[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)c1ccc2c(c1)CCO2 90607301 XMUAYSSJAGGRCI-OAQYLSRUSA-N 486.594 1.691 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)NCC1CCCCC1 96794122 NQTVOHFKGGBQIL-RBLNMFMASA-N 488.606 1.796 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 195760828 DNGNDMRQOPIGFT-ZTENYAIWSA-N 450.241 1.714 0 40 JDAB CCN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(C)(=O)=O 224232822 KRRDVLBMRWBNEY-UHFFFAOYSA-N 469.585 1.532 0 40 JDAB Cc1c(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cccc1N(C)S(C)(=O)=O 224260537 VOZSZFGKVQSULH-UHFFFAOYSA-N 469.585 1.450 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1 224289992 NKNWDTJZLBSBDN-UHFFFAOYSA-N 499.586 1.571 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 226046639 LHLBNKUGXXIJNB-UHFFFAOYSA-N 483.612 1.499 0 40 JDAB CCN1CCN(C(=O)c2nnc3n2CCN(C)C32CCN(Cc3csc(C)n3)CC2)CC1 306134233 NGLLPMQIOZBMDC-UHFFFAOYSA-N 458.636 1.257 0 40 JDAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccncn2)CCO1)N1CCOCC1 585286846 RKLRYLMNGGJMOC-QFIPXVFZSA-N 460.918 1.669 0 40 JDAB Cc1ncncc1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2 2037946834 AAXYAWVFFHLYCO-LEWJYISDSA-N 468.554 1.213 0 40 JDAB COc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1OC 678568 KUUSMZCZHNTWGE-KRWDZBQOSA-N 495.536 1.535 0 40 JDAB COC(=O)[C@@H](CC[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 1707521 WCLYVNPYCVTHFL-QZTJIDSGSA-N 464.430 1.442 0 40 JDAB O=C(C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 3418246 DHFPSYLSPJAMMM-ROUUACIJSA-N 472.519 1.589 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C1=O 9112729 STUGVTYBAZFUNL-HSZRJFAPSA-N 454.458 1.670 0 40 JDAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)N[C@@H]1CCS(=O)(=O)C1 9390461 MBJMHDCFNSQODI-OAHLLOKOSA-N 487.607 1.656 0 40 JDAB CCOC(=O)CNC(=O)CN1C(=O)C[C@@H](c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21 9416707 CTDFUUZEPHBURH-FQEVSTJZSA-N 490.534 1.635 0 40 JDAB CN1CCN(n2c3c(c(SCC(=O)N4CCN(c5ccccc5)CC4)nc2=O)CCC3)CC1 10255110 WBWIFKBMSSXHAM-UHFFFAOYSA-N 468.627 1.056 0 40 JDAB Cc1ccccc1OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc1ccccc1C 12871310 LKFPIUVXSNUCHA-UHFFFAOYSA-N 472.494 1.080 0 40 JDAB CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCN1CCOCC1 13625363 NZSWXAPPJCYOIY-AOMKIAJQSA-N 486.569 1.343 0 40 JDAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1 14247312 RSKNUNWRYCNIKJ-UHFFFAOYSA-N 468.535 1.469 0 40 JDAB Cc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013374 IMEALTSVIZXWSZ-DOGKRZLPSA-N 450.470 1.320 0 40 JDAB CCN(CC)C(=O)CN1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 17287431 ZPSIFGKDPATEGK-UHFFFAOYSA-N 450.543 1.302 0 40 JDAB O=C(O)c1ccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]42)cc1 18271034 WMJXRVALCBVCSF-QLQTZTHHSA-N 486.436 1.810 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 20215596 JWFLFIWMJMDLSK-UHFFFAOYSA-N 461.525 1.780 0 40 JDAB COCCn1c(SCC(=O)NC2CC2)nnc1[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 20227791 VDGAUISHSZIVQK-INIZCTEOSA-N 479.628 1.864 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 20567277 KLZCNRCJNIYBSI-KONONBAPSA-N 465.506 1.048 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(CN2CCOCC2)cc1 23872938 HNPNGWNQKIHBBK-UHFFFAOYSA-N 498.649 1.953 0 40 JDAB Cn1ccnc1[C@@](O)(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(F)(F)F 48309569 ZLBFMPKYRNJCBM-KUHUBIRLSA-N 492.495 1.916 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C[C@@H]1CCCO1)C[C@H]1CCCO1)OCCO3 59524617 JCPDMYVJMWXHGZ-MOPGFXCFSA-N 482.541 1.646 0 40 JDAB CCn1cc(C(=O)N2CCCN(C)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338405 COIFLADQLSSGQJ-UHFFFAOYSA-N 488.658 1.808 0 40 JDAB CN(C(=O)COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 96448486 SXJKMZDBAZNADY-IQFISFIMSA-N 471.495 1.120 0 40 JDAB COc1ccc(Cl)cc1N1C(=O)C[C@H](N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 101312794 CLQRKKKBIYUMCF-LAUBAEHRSA-N 485.924 1.965 0 40 JDAB O=C(NCc1cccc(CN2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 224743944 KFOFTMOVPSOKOV-UHFFFAOYSA-N 459.568 1.470 0 40 JDAB O=S1(=O)NC[C@H](O)CN(CC2CCCCC2)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 253401176 MOKLDNNUGGVTLB-GJPOJAMWSA-N 468.616 1.103 0 40 JDAB CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 408548863 MJGNENDKCVUZFC-LFYBBSHMSA-N 471.260 1.465 0 40 JDAB O=C(c1cc[nH]n1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643580387 GBFVWYDGMABYRU-FCHUYYIVSA-N 485.585 1.368 0 40 JDAB Nc1nc(O)c2nc(SCc3cccc4ccccc34)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 1613889445 HKLWGCLGJDJWAW-FVQSIRDASA-N 455.496 1.171 0 40 JDAB biogenic O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 922774 OLYJSWQEEDSCNO-UHFFFAOYSA-N 464.569 1.013 0 40 JDAB N=C1Cc2ncnn2C(N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)=NN1 8694874 YLJPFCULEJZYEL-CQSZACIVSA-N 457.214 1.644 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 8772968 BVWFDKQGBRODTB-HXUWFJFHSA-N 494.013 1.985 0 40 JDAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1)NC[C@H]1CCCO1 8904310 JBACSWAOFUJOCM-DZGCQCFKSA-N 461.569 1.917 0 40 JDAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)cc1 8906132 RZQLYIUPTYIPNK-CQSZACIVSA-N 461.569 1.789 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9316679 AICXYSQKQWIMGC-UHFFFAOYSA-N 479.580 1.933 0 40 JDAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc(C3CCCC3)nc2n(C)c1=O 9517451 AVUOWFDPJKTPSQ-UHFFFAOYSA-N 468.539 1.515 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)CC1 9673976 ZJBZXARTAWUGSH-UHFFFAOYSA-N 493.542 1.410 0 40 JDAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9728091 GFTZORWIJXCWJN-UHFFFAOYSA-N 470.511 1.473 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 9764235 BBWRXRAMQACRAX-QFIPXVFZSA-N 475.542 1.745 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)OC)c3)CC2)cc1 9960848 RLQAAUJNUHXAJI-UHFFFAOYSA-N 483.568 1.024 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12551632 OAHSLRUSOXOLLA-UHFFFAOYSA-N 498.652 1.478 0 40 JDAB Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 12716409 XZVBRQRIKDDLJJ-UHFFFAOYSA-N 493.636 1.973 0 40 JDAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14094968 YMGHVHGXBKYANX-ZJSXRUAMSA-N 471.623 1.854 0 40 JDAB CCCn1c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O 14248940 XRCURHYTVOMCDR-ZDUSSCGKSA-N 455.562 1.122 0 40 JDAB COc1ccc(Cn2nnnc2SCC(=O)NCC(=O)Nc2cc(C)ccc2OC)cc1 14672940 CZMOHRVNYXLNPV-UHFFFAOYSA-N 456.528 1.894 0 40 JDAB Cn1nc(C(=O)NNC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)c2ccccc2c1=O 17192038 MCHHDHMDSUHJHK-INIZCTEOSA-N 455.474 1.901 0 40 JDAB O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 20765641 VCVSJTKHMAPWDV-HXUWFJFHSA-N 496.427 1.787 0 40 JDAB CN(C)c1ccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)cn1 22395860 CRBISHOZLWPCDS-UHFFFAOYSA-N 472.571 1.627 0 40 JDAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1 22928335 UTRQKKDVTIQOPZ-OAQYLSRUSA-N 450.583 1.757 0 40 JDAB NC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)sc2c1CCC2 32971028 VDYYXZFQTWOVTD-UHFFFAOYSA-N 453.517 1.748 0 40 JDAB COc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 36365986 ZBPYLAVPUGOURV-LJQANCHMSA-N 460.512 1.172 0 40 JDAB NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 55408504 ILWMXEKMULMRFU-RBUKOAKNSA-N 483.999 1.044 0 40 JDAB CS(=O)(=O)N1CCN(CCNC(=O)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)CC1 58210223 AFBAVOFCDDPSSO-UHFFFAOYSA-N 477.562 1.454 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(S(N)(=O)=O)ccc21 100877571 BCQQXHCMUZFLTH-XDOYNYLZSA-N 477.520 1.441 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2nc(C)n[nH]2)C1 222623858 MFXQWXBVLKIEPC-CYBMUJFWSA-N 457.553 1.570 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222795690 JBIMZHGFVAPANE-MRXNPFEDSA-N 493.582 1.642 0 40 JDAB Cc1nn(C)cc1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257220584 DLHJGYTWAUJQRG-XMMPIXPASA-N 459.566 1.682 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cc(-c4ccccc4F)n[nH]3)CC2)C[C@@H]1NS(C)(=O)=O 257276526 NUCUDDWRRLASMK-ICSRJNTNSA-N 466.535 1.280 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)c1 575424583 BLGVQSCHRXYCHE-JKSUJKDBSA-N 459.929 1.387 0 40 JDAB COc1cc(CN(C)C[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCOCC1 585270935 CLDBTBDONCAOSP-VWLOTQADSA-N 456.587 1.874 0 40 JDAB C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OCCN(C)C1=O 643564294 AQCIABJQEDUXGT-UWJYYQICSA-N 498.555 1.419 0 40 JDAB COc1ccc(Cc2nn3c(=O)/c(=C/c4cc(OC)c(OC)c(OC)c4)sc3nc2=O)cc1OC 2263125 WIENRQGBGBYTJN-NDENLUEZSA-N 497.529 1.693 0 40 JDAB N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)O 5957676 BCTGJPYINPEJTQ-WOJBJXKFSA-N 456.495 1.930 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c(N)n(Cc2ccccc2)c1=O 9254883 FYLUOFHGHOLQIO-HXUWFJFHSA-N 498.319 1.123 0 40 JDAB Cn1cnc2c1c(=O)n(CC(=O)N(C/C=C/c1ccccc1)c1ccc3c(c1)OCCO3)c(=O)n2C 9466161 ZLUPSDSXPROJFV-RMKNXTFCSA-N 487.516 1.952 0 40 JDAB O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9492212 YSSRURWSESNOHL-UHFFFAOYSA-N 492.623 1.416 0 40 JDAB O=C(CN1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9723434 ALBFOHRISPMTDO-UHFFFAOYSA-N 457.552 1.744 0 40 JDAB CCn1c(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 9882199 WTLKYGIGHNRADI-ZDUSSCGKSA-N 499.640 1.959 0 40 JDAB COc1ccc(CNC(=O)CCC(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cc1 10058899 MQPRWOILYXVVAA-UHFFFAOYSA-N 458.559 1.054 0 40 JDAB CNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12765050 CTPFGJHQBJGLEP-DEOSSOPVSA-N 496.633 1.181 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 20021130 SHBVBZUGBCANFO-OAHLLOKOSA-N 452.529 1.885 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20605433 IUDYUEJTIJRFLM-UHFFFAOYSA-N 473.551 1.394 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 22791078 AVHFXSLGGGLXCI-JOCHJYFZSA-N 461.628 1.697 0 40 JDAB NC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 23881593 ZAEKZOLPWGVDNI-OAHLLOKOSA-N 487.401 1.753 0 40 JDAB CCCn1c(=O)n(CCS(=O)(=O)Oc2ccccc2)c(=O)c2c1nc(C)n2CCOC 24831661 VXBFPFNETKAUEQ-UHFFFAOYSA-N 450.517 1.133 0 40 JDAB COC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)CC1 32943421 LQYMMOYRAIIEFC-MRXNPFEDSA-N 496.582 1.827 0 40 JDAB CCOc1ccc(C(=O)N[C@@H](C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C(C)C)cc1 36394705 JEOOWPJLZPMGES-HSZRJFAPSA-N 458.603 1.996 0 40 JDAB COc1ccc(OC)c(CC(=O)N2CCC[C@@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)c1 57730250 AMOGTRSGPBIWME-CQSZACIVSA-N 459.528 1.494 0 40 JDAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3CCN(C4CCOCC4)CC3)c2=O)CC1 101371749 RURIWBYXQCXFFB-UHFFFAOYSA-N 498.624 1.973 0 40 JDAB Cc1nnsc1C(=O)N1CCC(CNC(=O)C(=O)Nc2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)CC1 101429457 RJSSVFYJQJMPJW-ZDUSSCGKSA-N 496.593 1.850 0 40 JDAB CS(=O)(=O)Nc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224299013 ZSONLNGJPXKKLI-UHFFFAOYSA-N 467.569 1.651 0 40 JDAB Cc1cc2nc(CCC(=O)N3CCC[C@@]4(CC3)Cc3c(n(C)c(=O)n(C)c3=O)O4)[nH]c2cc1C 257242400 ICHTVZVIIDTJDF-RUZDIDTESA-N 465.554 1.896 0 40 JDAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 408662741 XPXDBAQZSWWXNE-MRXNPFEDSA-N 485.493 1.778 0 40 JDAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21 409132318 XHLGMWGFILVETK-UNOMPAQXSA-N 486.550 1.299 0 40 JDAB CC(=O)Oc1ccc(C(=O)COC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1 409179689 UCCZNSJEUUUFSS-IBGZPJMESA-N 487.486 1.437 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)c(C)c3)C2)CC1 585282418 JRLFZFAJQRANNO-XMMPIXPASA-N 481.565 1.392 0 40 JDAB CC(=O)N1CCCN(C)CCN(C(=O)c2cc3ncc(CCO)cn3n2)Cc2ccccc21 643557474 NXXYMDABGJZFHP-UHFFFAOYSA-N 450.543 1.595 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2c[nH]c3ccccc23)CCCCOC[C@H](O)[C@@H]1O 643584789 KEYAUWVJWKEOTD-LSQMVHIFSA-N 475.586 1.325 0 40 JDAB COc1ccc(CN2[C@@H]3CN(C(=O)c4ccc(OC)c(OC)c4)C[C@@H]3OCCS2(=O)=O)cc1 1534645860 MQMYCPILGQIBSI-KNQAVFIVSA-N 476.551 1.768 0 40 JDAB CN(C)CCCC1=CC2=CC=CC[C@@H]2Nc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21 1569995729 MQXLKLKMEWHDIK-AUQUVAGKSA-N 472.538 1.363 0 40 JDAB O=C(Cn1cnc2ccccc2c1=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 2037884890 FYVQUATVZSHWKU-MHZLTWQESA-N 490.560 1.916 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3=O)c2)CC1 8727196 XQWXTQNOIXFVKH-UHFFFAOYSA-N 470.551 1.919 0 40 JDAB CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(CCN(C)C)c(=O)c32)c2ccccc21 9189936 HCJCKZOHSLVUPX-XMMPIXPASA-N 452.511 1.107 0 40 JDAB Nc1nc(=O)c2cc(CSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2[nH]1 9633571 ODCVTOPBKJUPAR-INIZCTEOSA-N 456.480 1.845 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)NCc3ccc(OC)nc3)CC2)c1 9736149 VOYBPASJNDLVDC-UHFFFAOYSA-N 450.517 1.324 0 40 JDAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NN1C(=O)NC2(CCCCC2)C1=O 9788339 DMGNPTOORVRDEL-UHFFFAOYSA-N 459.427 1.126 0 40 JDAB CC(C)(C)c1ccc(C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OC[C@H]2CCCO2)cc1 9910628 SJFHGFFQXQUCHZ-QZTJIDSGSA-N 461.584 1.912 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1 10288235 HLRAHAWJSUANDC-UHFFFAOYSA-N 451.570 1.538 0 40 JDAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)CC1 12606355 PXEPGNBTJJGELG-QGZVFWFLSA-N 467.588 1.577 0 40 JDAB CCOC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)C1 12779783 ZNEANNYYEDNGFL-INIZCTEOSA-N 469.560 1.405 0 40 JDAB COC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12907700 PZYOQJJEYXJYJI-INIZCTEOSA-N 472.585 1.269 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1 13102893 PNARVDATOBZAIE-QAPCUYQASA-N 466.556 1.992 0 40 JDAB CCn1nc(C(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)c2ccccc2c1=O 13120818 JYZPCOCKBSPKSL-UHFFFAOYSA-N 499.593 1.669 0 40 JDAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 13507346 IJKFAPGZHNSXJE-OAQYLSRUSA-N 456.499 1.596 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)cc1 13565646 MWGLLHWJEZJJBI-FQEVSTJZSA-N 451.531 1.274 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](C)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 13573793 ZFYXWHSOPFTCDA-ZVHHKXRTSA-N 453.470 1.826 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N(C)C 13598084 ZXWQCFFGJFTBSE-USXIJHARSA-N 477.539 1.067 0 40 JDAB CCn1c(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 14265752 ANAOUNLBJPHDIV-UHFFFAOYSA-N 498.565 1.818 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)C1=O 15517417 GPQCWFHIVHHYSX-HSZRJFAPSA-N 450.451 1.713 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1 16954504 RVOCMHBEDUWMHH-UHFFFAOYSA-N 491.591 1.226 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC1)C2=O 23762553 HKISEQIXISPEFQ-UHFFFAOYSA-N 492.598 1.612 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 32094105 IZMDMGYKWBEHGM-FQEVSTJZSA-N 461.540 1.495 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1ccncc1 32124296 OZFVPUGSAKFXTH-QRQCRPRQSA-N 467.526 1.656 0 40 JDAB biogenic CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1 32898872 KOPXOOKIDNRUBA-LJQANCHMSA-N 451.531 1.963 0 40 JDAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Oc2ccccc21 38852697 LBQQFJYLFULSGT-NRFANRHFSA-N 459.524 1.287 0 40 JDAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945338 HAEYCBKROKFATL-OAQYLSRUSA-N 467.570 1.388 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)N2CCCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)C1 108181359 WDKJHRRDDGYANZ-ZDUSSCGKSA-N 478.518 1.678 0 40 JDAB C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)c1ccc(S(C)(=O)=O)cc1 223858308 UVTRSCHGGWEVDS-CQSZACIVSA-N 457.549 1.719 0 40 JDAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223867386 FGCGSIJJYQEHLN-OAHLLOKOSA-N 461.515 1.914 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224493552 PBQBGLLRKVJRNG-UHFFFAOYSA-N 454.570 1.682 0 40 JDAB CCOC(=O)C(=O)Cn1c(Nc2sc3c(c2Cl)CCC3)nc2c1c(=O)n(C)c(=O)n2C 226820115 NAXKULJMNJMGIA-UHFFFAOYSA-N 465.919 1.513 0 40 JDAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 408700069 AODPZPUDRSXWOA-UHFFFAOYSA-N 451.589 1.943 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCC(=O)OC 409193839 MEPHSAQVTDEVGY-IZZDOVSWSA-N 460.224 1.764 0 40 JDAB COc1ccc(C(=O)CN(C)[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1OC 575424599 UFAUTWXDYNLVRX-VXGBXAGGSA-N 487.789 1.470 0 40 JDAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365405 AFPRFQZKIDCBID-OAHLLOKOSA-N 470.511 1.473 0 40 JDAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)CCCC(=O)O)CO[C@H]34)n2)cc1 5399505 CVUOOWDOPLBYOC-MOXQZVSFSA-N 455.515 1.527 0 40 JDAB biogenic,in-vitro CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 8923045 GRVYMHUOYGVELX-DEOSSOPVSA-N 491.508 1.249 0 40 JDAB Cn1c(=O)c2c(nc3n([C@@H]4CCS(=O)(=O)C4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 9158839 RZAQHEXLMHRFAK-CYBMUJFWSA-N 492.355 1.476 0 40 JDAB Nc1c(N(CCC2=CCCCC2)C(=O)Cn2cnnn2)c(=O)[nH]c(=O)n1Cc1ccccc1 9174417 ILJQSWRINJOMHW-UHFFFAOYSA-N 450.503 1.077 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2ccc(O)cc2)CC1 9216703 APKVLDWLWNHMOJ-UHFFFAOYSA-N 486.594 1.354 0 40 JDAB Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccc(I)cc2)n(C)c1=O 9288728 RHBMUFSGSBVZKT-UHFFFAOYSA-N 453.240 1.067 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1 9315790 CMHXVSLMKVFQBJ-MRXNPFEDSA-N 468.572 1.958 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)/C=C/c2ccccc2)c(N)n(Cc2ccccc2)c1=O 9634390 GGHRTVIWNCYFPN-OUKQBFOZSA-N 477.473 1.253 0 40 JDAB COc1ccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 9641947 SGELDASMIFCTLD-FQEVSTJZSA-N 459.568 1.720 0 40 JDAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ncccn2)CC1 9737495 JFKYEECAWIJAAN-OAQYLSRUSA-N 450.543 1.405 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCCO2 9909814 RVXVZPKJSGPKKF-HNNXBMFYSA-N 468.553 1.518 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)c(OC)c2)n2nnnc2N1 10232253 ZATJRUBOMSALKK-QGZVFWFLSA-N 452.383 1.620 0 40 JDAB CCN(CCc1ccncc1)S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11906116 RQJITEZJDPOXEF-UHFFFAOYSA-N 453.542 1.410 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N3)CC1 12406686 WGOCKKWXZVMPKY-ZDUSSCGKSA-N 489.330 1.299 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C2CCCC2)c(=O)[nH]c1=O 12620910 YIINKPMTPWJEKW-HZPDHXFCSA-N 457.531 1.146 0 40 JDAB O=C(CSc1nnnn1Cc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12684504 NJFGFVCTYHQQFF-UHFFFAOYSA-N 465.582 1.779 0 40 JDAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 12904393 RWWIEXVGTPPQTH-GUYCJALGSA-N 456.948 1.427 0 40 JDAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 13015204 OPOBBKZITPYSIK-UHFFFAOYSA-N 481.452 1.904 0 40 JDAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OC 15514815 QODWBINPBOSDBL-UHFFFAOYSA-N 450.513 1.663 0 40 JDAB Cc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 15536430 GWPIDXLGBBYAKJ-JOCHJYFZSA-N 491.585 1.958 0 40 JDAB O=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)N2C1 15707890 ISOMJIDOYRLBLM-QTJGBDASSA-N 490.608 1.878 0 40 JDAB biogenic,in-vitro C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 21324745 NFCUYTKDZCRANI-ZDUSSCGKSA-N 457.478 1.897 0 40 JDAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC 22334449 JOXSQRAMTLILET-CQSZACIVSA-N 470.569 1.751 0 40 JDAB CN1[C@@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 22922868 ITNXWJMHXPFIBT-ZDXQCDESSA-N 482.556 1.994 0 40 JDAB biogenic,in-vitro C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 23377579 JKLFTKVDVNPMIU-CYBMUJFWSA-N 453.465 1.074 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23864803 INSKATKVJZQSSF-MTCRFPMVSA-N 493.607 1.103 0 40 JDAB NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CNC(=O)c2cc(Cl)ccn2)CC1 24149309 XGJJWFJUNOLQNJ-GOSISDBHSA-N 450.326 1.489 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 26935497 CFJRXOXVSALHPC-INIZCTEOSA-N 461.540 1.435 0 40 JDAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCN3CCN(S(C)(=O)=O)CC3)cc12 48264276 GIJBGWYABGSDKG-UHFFFAOYSA-N 479.603 1.901 0 40 JDAB COc1cccc(CNC(=O)Cn2cnc3nc(N4CCC(C(=O)NC(C)C)CC4)sc3c2=O)c1 48990095 PTJYQEUFWKAKFV-UHFFFAOYSA-N 498.609 1.919 0 40 JDAB CC(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)s1 223430919 SFAJQGGWPCVTTD-UHFFFAOYSA-N 459.307 1.788 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 225421297 IECGEGIDWMZZSA-UHFFFAOYSA-N 455.558 1.885 0 40 JDAB CC1(C)[C@H]2C[C@H]3Oc4c(ccc(O)c4C(=O)NCCNC(=O)c4cccnc4)[C@H](O)[C@@]3(O)[C@@H]1C2 257317014 VHZXGKHMWVJMMK-BCXSNRLYSA-N 467.522 1.539 0 40 JDAB COC(=O)c1cccc(C(=O)N2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc5c(c4)OCO5)C3)C2)c1 514290064 SFHBAYQVYKTDMC-LEWJYISDSA-N 479.533 1.348 0 40 JDAB biogenic,in-vitro COc1cc([C@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2oc(C)cc(=O)c2O)ccc1O 524731201 NQLLTRPVSQXHER-KRWDZBQOSA-N 495.488 1.744 0 40 JDAB biogenic CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1=O 643557625 VDQYQRILSHGARJ-SANMLTNESA-N 473.614 1.960 0 40 JDAB CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 1618705 FSIRXIHZBIXHKT-IAQYHMDHSA-N 467.486 1.368 0 40 JDAB biogenic,in-man CCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 6530317 ICVBHEMYGGAUJV-UHFFFAOYSA-N 475.571 1.312 0 40 JDAB Cc1ccc(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 8598831 RUSZUVSGUVNCEH-HNNXBMFYSA-N 455.540 1.390 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1n[nH]c2ccccc12 9491988 GTUNZBBSNDNICF-UHFFFAOYSA-N 462.915 1.906 0 40 JDAB CCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 9562699 DUURXJCIYHPWQI-KRWDZBQOSA-N 487.530 1.881 0 40 JDAB COc1ccc(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1S(=O)(=O)N1CCOCC1 9663666 WAQDXIXNDALOJV-UHFFFAOYSA-N 476.507 1.829 0 40 JDAB O=C1O[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc21 9868410 RHQVJDMLGJXPRU-FQEVSTJZSA-N 472.519 1.983 0 40 JDAB C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9883708 JVVFOQRRQUTUHY-MNOVXSKESA-N 450.546 1.081 0 40 JDAB CC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 10386101 ILZGHPNIJGGDGU-CYBMUJFWSA-N 452.920 1.208 0 40 JDAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1 11997593 GITWVKMQNKJQMA-IBGZPJMESA-N 467.569 1.343 0 40 JDAB NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1N 12474117 HEFPVZSUQRNDRE-HNAYVOBHSA-N 499.549 1.802 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN1C(=O)c1cccs1 13164077 OBZFADYQMZEURJ-GOSISDBHSA-N 463.581 1.690 0 40 JDAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)c(F)c1 13568815 FCXDYNLNKMKCRQ-UHFFFAOYSA-N 467.494 1.804 0 40 JDAB CCN1C(=O)[C@@H](NC(=O)C(=O)NC[C@H](O)c2ccc(O)cc2)c2cc(Br)ccc21 13684403 PTBJSAPOQBJMGE-IRXDYDNUSA-N 462.300 1.528 0 40 JDAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 14139637 MEUXZBOZVXCJKT-BQYQJAHWSA-N 471.989 1.909 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 19819821 ZZBVLTFLTBLWKO-QGZVFWFLSA-N 450.513 1.784 0 40 JDAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCCN2CCOCC2)cc1 22233808 QOIOPPBIJMIISQ-UHFFFAOYSA-N 465.547 1.619 0 40 JDAB O=C(NCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc2ccccc2c1 23805731 XKOHCIGTBQRZRT-UHFFFAOYSA-N 461.547 1.983 0 40 JDAB COc1ccc(C(=O)OCc2nnc3n(C)c(=O)c4sccc4n23)cc1S(=O)(=O)NC(C)C 32933372 DHOUZOVTJOEMJH-UHFFFAOYSA-N 491.551 1.695 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCN(C(C)=O)CC1 33023647 PYUKPDVRPQVZAV-INIZCTEOSA-N 451.973 1.570 0 40 JDAB Cc1csc(CC(=O)N2CCN(CC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)CC2)n1 36386063 OGVULJVXNXTNJS-IBGZPJMESA-N 482.672 1.487 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1OC 102916849 WNFCTZBUQXWWRB-HXUWFJFHSA-N 487.578 1.380 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCC(=O)N3CCOCC3)C2=O)o1 108029216 BKHLTONNKLIOAP-ATVHPVEESA-N 469.450 1.397 0 40 JDAB Cc1ccc2c(c1)O[C@@H](C(=O)NCc1cccc(CN3CCOCC3)c1)CN2S(C)(=O)=O 224740117 WXQODKGEUHCAOC-JOCHJYFZSA-N 459.568 1.671 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 226649440 DNGNDMRQOPIGFT-XTDOFWJNSA-N 450.241 1.714 0 40 JDAB CN(C)S(=O)(=O)c1ccc(F)c(C(=O)NS(=O)(=O)c2ccccc2Br)c1 257248225 JCSLIPDNTBBHJJ-UHFFFAOYSA-N 465.322 1.957 0 40 JDAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 408598405 ZWLZZTXFZDEPNV-CQSZACIVSA-N 455.558 1.674 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1ccncc1)C2 514287705 ZXGUQEARIREHIN-LPVXIZACSA-N 480.565 1.262 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)C2=O)cc1OC 524731450 YJHMXYBODMKTKR-YDZRNGNQSA-N 484.553 1.374 0 40 JDAB biogenic CCN1CCC[C@@H]1CNC(=O)CCCN1C(=O)[C@@H]2Cc3cc(OC)c(OC)cc3CN2C1=O 526052594 QNDFBNQVZVFXCB-MOPGFXCFSA-N 458.559 1.773 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3ccccn3)C[C@H]21 1534612086 GGHQDWOUSHFJEE-ZDXQCDESSA-N 495.605 1.360 0 40 JDAB CC(C)[C@H](OC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)O 5957029 IPICFSFUAKDZEI-XGUBFFRZSA-N 460.524 1.625 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6905026 PERLVSQZJWTZCF-LJQANCHMSA-N 483.550 1.984 0 40 JDAB COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CN(C)C)nn2)CC1 8254042 PUIGULDXDFGYKI-FCEUIQTBSA-N 467.618 1.408 0 40 JDAB biogenic,in-vitro CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1O 8824895 BLWLQMALQUSLHY-UHFFFAOYSA-N 450.469 1.583 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1 9255625 UXPBCYCZVLABKB-LLVKDONJSA-N 454.455 1.345 0 40 JDAB COc1cc(CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 9441930 GPNDUFPMPDTDEA-UHFFFAOYSA-N 480.539 1.195 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O 9539673 CTNFYOJASLOJBG-LHSJRXKWSA-N 498.989 1.800 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC2=CCCCC2)cc1 9576511 VWSBYNHOFDMERK-FQEVSTJZSA-N 465.572 1.555 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccccc4F)C3=O)CC2)cc1 9612897 CDSLOUNLBGCBPY-FQEVSTJZSA-N 489.525 1.641 0 40 JDAB CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1 9634809 WQFAOTAIBUPALB-UHFFFAOYSA-N 463.512 1.501 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9642846 QZAZSZCTNYBULR-UHFFFAOYSA-N 472.527 1.861 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1N 9666182 TVIHZTRGTQMHHH-UHFFFAOYSA-N 466.545 1.550 0 40 JDAB CCOc1ccc(NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCC1 9868189 WEEVVTSGHNWKAY-UHFFFAOYSA-N 499.549 1.317 0 40 JDAB COc1ccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9882508 CVDMUOQIFPKYCP-UHFFFAOYSA-N 488.595 1.605 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9989564 IJXIMAVYAJSOJD-UHFFFAOYSA-N 462.553 1.255 0 40 JDAB CCn1c(COC(=O)Cn2c(=O)oc3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 10021650 UNIJHYDHBDQJPT-UHFFFAOYSA-N 458.496 1.958 0 40 JDAB COCCN(C(=O)CNc1ccc(C)cc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 11623132 KZXPVRFZKNIBGR-UHFFFAOYSA-N 482.379 1.937 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12080720 JGMBCVRGXQAWMI-IBGZPJMESA-N 481.958 1.171 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(C)cc1 12140200 MLTKESQYQPWAMX-HXUWFJFHSA-N 461.540 1.173 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(C)ccc1C 12140512 ICKJLKUUYPYUIX-NRFANRHFSA-N 475.567 1.482 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)NC(=O)NC1 12928934 KGJZMAWTIFKYKH-UHFFFAOYSA-N 499.545 1.720 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 13097705 BKSLOXFDDDZYIF-HSZRJFAPSA-N 488.566 1.435 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)cc1 13565645 MWGLLHWJEZJJBI-HXUWFJFHSA-N 451.531 1.274 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 13721986 WDNUXQQUHGQBQR-UHFFFAOYSA-N 480.568 1.058 0 40 JDAB NS(=O)(=O)Cc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 14070823 PGJFLSYOMQZSHE-UHFFFAOYSA-N 497.503 1.464 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 16875229 LOFRENRGPXCCQU-SOIKWTOOSA-N 451.593 1.750 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 20674916 FCVIUKCLBICZBA-MSOLQXFVSA-N 492.529 1.193 0 40 JDAB O=C(NCc1nnc2ccccn12)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 21577216 DOQDTYNUWAUQHO-UHFFFAOYSA-N 463.479 1.630 0 40 JDAB CCN(C(=O)COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 23483729 SYEZAAAXBWVPEA-HKUYNNGSSA-N 486.612 1.117 0 40 JDAB Cc1cccc(CN2CCN(C(=O)CN(C)[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1 23762903 AHMRCWBMIWJBDS-IBGZPJMESA-N 451.571 1.697 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@@H]3CCOc4ccccc43)nc2)CC1 24171825 RRESDGANTXJHMF-GOSISDBHSA-N 462.597 1.750 0 40 JDAB CCOC(=O)N1CCC(NC(=O)Cn2c(O)nc3c(-c4ccc(F)cc4)c[nH]c3c2=O)CC1 33038046 ZOMIPDWJWDXVFQ-UHFFFAOYSA-N 457.462 1.973 0 40 JDAB O=C1CN(/C=C/c2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)N2CCCCCC2)CC1 36398204 DMMIAHPGSYFLLC-JLHYYAGUSA-N 461.588 1.617 0 40 JDAB CCn1ccc(=O)nc1S[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 58160920 YAWHFMIROOMZPK-CQSZACIVSA-N 452.558 1.403 0 40 JDAB O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 103526640 OSDRGYHAAJZKRC-FUHWJXTLSA-N 450.838 1.413 0 40 JDAB Cc1ccc(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c([C@@H]2Cc3ccccc3C(=O)O2)c1 256028133 VEKRXZUXYMBXRY-QUCCMNQESA-N 469.494 1.846 0 40 JDAB CN1C(=O)COc2ccccc2CC=CC[C@@H]2[C@H]1CCCN2C(=O)Cn1ccc(O)nc1=O 2037818661 HNDACZPXHVCXJW-RTBURBONSA-N 452.511 1.348 0 40 JDAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CN2CCC(C(N)=O)CC2)Cc2ccccc21 2037916180 TXWGKPPJBRDCHK-UHFFFAOYSA-N 471.646 1.927 0 40 JDAB Cc1ccc2oc(C(=O)NC[C@H]3OC[C@@H](n4ccc(O)nc4=O)[C@@H]4OC(C)(C)O[C@@H]43)cc2c1 2037977795 KAWACJSTYYBQOL-SIKIZQCASA-N 455.467 1.894 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)OCC(=O)N1CCc2ccccc21 3227918 IPFGKKVUPFOEJX-UHFFFAOYSA-N 450.538 1.444 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 3450519 RHIQAMHQUFHYOA-VIFPVBQESA-N 481.508 1.074 0 40 JDAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@@H]3C[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)ccc12 6142524 HSXIRKWLCJJTGC-KLAFVGRYSA-N 456.447 1.074 0 40 JDAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1ccncc1 9060706 QHTPJYSRSQSDBR-UHFFFAOYSA-N 488.595 1.310 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 9134487 XGDVNKNAUFTFAA-HKUYNNGSSA-N 489.594 1.926 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)C[C@@H](C)O1 9223206 BYSQKRBVEFJISH-VXGBXAGGSA-N 488.975 1.584 0 40 JDAB O=C1CCC(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)=NN1 9442213 VLGSKYAYONIAKV-UHFFFAOYSA-N 456.908 1.262 0 40 JDAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 9713631 GGLSMRZKAZFLFV-VFNWGFHPSA-N 482.628 1.718 0 40 JDAB CC(=O)NCC(=O)NN1C(=S)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1 12469596 YFZNYAPFGFTUMR-QGZVFWFLSA-N 473.942 1.838 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1 12515429 SVBYYGHBNFYUNS-HXUWFJFHSA-N 472.611 1.778 0 40 JDAB CCN(C(=O)Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C)[C@H]1CCS(=O)(=O)C1 12767922 VSUMNXCLZPUWAE-SFHVURJKSA-N 480.612 1.287 0 40 JDAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 12805027 AXNULQHEHNRBHN-GJZGRUSLSA-N 476.580 1.974 0 40 JDAB COc1cccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2=O)c1 13097689 AXQIBAMHSAGKDH-JOCHJYFZSA-N 476.530 1.565 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3ncc(C)s3)CC2)cc1 13723536 NNNQLUVYMXRJJP-UHFFFAOYSA-N 452.558 1.616 0 40 JDAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 14142257 JEFCAWPYQZSXAA-JLTOFOAXSA-N 487.534 1.727 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1 14771917 IALHFQPFUVHEMW-AWEZNQCLSA-N 452.510 1.050 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 16033033 RABFXJCHUUYKPR-BCZPNQDQSA-N 453.926 1.992 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)cc3C)[C@@H]2SC1 22712384 VIOHAEUPVFQPIE-WLTZMBQTSA-N 476.433 1.073 0 40 JDAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 23012148 ZXKBDVORVSHZOH-UHFFFAOYSA-N 460.556 1.437 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC1)C2=O 23762828 OAGVIPLPRZCNKQ-SBUREZEXSA-N 492.598 1.612 0 40 JDAB O=C(Nc1ccc(-n2cncn2)nc1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 32765402 XWBXUQDOVVXMBB-MRXNPFEDSA-N 456.484 1.225 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)OCO5)c(=O)c3s2)C1 33141207 XKQJIKGIJVNEJP-CYBMUJFWSA-N 484.538 1.573 0 40 JDAB Cn1c(=O)n(Cc2cccc(F)c2)c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc21 36685810 IBTPZJXTJTWWPW-UHFFFAOYSA-N 463.469 1.838 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)OCC(=O)N1CCC(c2ccccc2)=N1 40159110 BPERPIVPHOQMQQ-UHFFFAOYSA-N 451.451 1.813 0 40 JDAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCNC(=O)CCNC(=O)c1ccc(OC)cc1 41157848 PGYNDUKNEGLREI-HXUWFJFHSA-N 455.511 1.222 0 40 JDAB CCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)C1 58016714 PPJBALCFBONYOB-LPHOPBHVSA-N 455.577 1.389 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1 224242780 SOMBJYCAACUKPH-UHFFFAOYSA-N 475.976 1.771 0 40 JDAB COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@@H]2C[C@@H](O)CN23)cc1 225440057 BGVYSVDFZOFYHI-CTNGQTDRSA-N 455.942 1.907 0 40 JDAB biogenic,in-vitro O=C(c1cc2ccccc2[nH]1)N1CCN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)CC1 505709916 YVITULBQZCJGIG-UHFFFAOYSA-N 458.526 1.807 0 40 JDAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@H](Cc1ccccc1)C(=O)O 2137444 KGPCJMLPJOTTBS-OAQYLSRUSA-N 478.501 1.979 0 40 JDAB biogenic Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2291037 SFMPRUSBPPGHNX-CQSZACIVSA-N 466.523 1.712 0 40 JDAB CCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9058218 PGSAHGLFGVBISK-HZPDHXFCSA-N 482.628 1.853 0 40 JDAB COC(CNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)OC 9739540 DGBVFCBHSMQLLG-UHFFFAOYSA-N 453.542 1.563 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9790396 BZBVMZZSKOFFHH-CXUHLZMHSA-N 460.556 1.386 0 40 JDAB CCOC(=O)C1=C(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)N(C)C(=O)N[C@@H]1c1ccccc1 12412411 GAUPVHSQEYFMPT-OAHLLOKOSA-N 486.916 1.301 0 40 JDAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12769336 CAAWEEXIFJWYEX-UHFFFAOYSA-N 474.488 1.354 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13128587 UKWRMZPVBRFQIX-OAQYLSRUSA-N 491.635 1.209 0 40 JDAB CN(C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 13129234 UONGNFDVOBKTSN-QGZVFWFLSA-N 456.948 1.381 0 40 JDAB Cn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1[C@@H]1CCS(=O)(=O)C1 13405547 KPWWZEUFQHZVJA-MLGOLLRUSA-N 477.568 1.103 0 40 JDAB COc1cccc2c1Oc1[nH]c(=O)n(C(C)C)c(=O)c1[C@@H]2c1c(O)n(C(C)C)c(=O)[nH]c1=O 13540260 RUNKJYRHMGQNLC-ZDUSSCGKSA-N 456.455 1.549 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccccc5F)CC4)ncnc32)cc1 15884183 SBVPIWYWHOBHTQ-UHFFFAOYSA-N 469.502 1.869 0 40 JDAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16012637 OQMFCUJHSQGUCN-XNGFIGEISA-N 456.861 1.275 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc4c(C)cccc4c3=O)CC2)cc1 16468772 GCCBXBKRRQRBBQ-UHFFFAOYSA-N 470.551 1.637 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@H]1CCS(=O)(=O)C1 16694291 NEPBBKQSHWWHEH-QOKNQOGYSA-N 460.556 1.445 0 40 JDAB CN1C(=O)c2ccc(C(=O)OCC(=O)NCC(=O)Nc3ccccc3Br)cc2C1=O 19065247 SUGRNEFFRAGNLL-UHFFFAOYSA-N 474.267 1.587 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(OC)cc1OC 19817931 XDDVYCPZCNWZTN-RTBURBONSA-N 468.514 1.022 0 40 JDAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1 20638952 HDKZUYQEUGFASN-HSZRJFAPSA-N 463.582 1.468 0 40 JDAB Cc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 25181449 VCFBPOXTVMKVTF-FQEVSTJZSA-N 480.550 1.574 0 40 JDAB CN1CCN([C@H](CNC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2cccs2)CC1 48324740 SACNHRWNTBFGJQ-DVECYGJZSA-N 467.595 1.546 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 71892583 YTCXOWIYOLXIET-ZWKOTPCHSA-N 489.685 1.233 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222815787 ZUQCJMFZERURFC-MRXNPFEDSA-N 480.562 1.610 0 40 JDAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)NCCc3nc4ccccc4[nH]3)CCN2C(C)=O)c1 257287712 PREVDYZGVXUHNL-QFIPXVFZSA-N 462.554 1.487 0 40 JDAB CC(C)(O)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C 4546749 NKDFYOWSKOHCCO-VQIXZKHQSA-N 480.642 1.854 0 40 JDAB Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)cc1 8627137 OPKUPUSAXJXIAV-SGKWCMOWSA-N 471.529 1.092 0 40 JDAB biogenic,in-vitro O=C(CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)Nc1ccc(F)c(F)c1 8897767 FHHRWHLUSRFERF-OAHLLOKOSA-N 453.467 1.791 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)sc(C(=O)NC)c1C 9129132 CFHNEWJWGSKXNX-ZDUSSCGKSA-N 491.522 1.716 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 9283213 LGVKZIQNHWHBIY-OAQYLSRUSA-N 493.607 1.889 0 40 JDAB CC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 9629763 BBOFXGYXVCOTJJ-UHFFFAOYSA-N 455.945 1.817 0 40 JDAB O=S(=O)(c1ccc(N2CCCC2)c(NC(=S)NC[C@@H]2CCCO2)c1)N1CCOCC1 9631609 FWNNAZUHKNRFII-INIZCTEOSA-N 454.618 1.773 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c1 10256500 ZWRAEVVXQFYUFT-UHFFFAOYSA-N 499.528 1.878 0 40 JDAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12678914 GBKZFBPWEBINFO-PKOBYXMFSA-N 494.614 1.559 0 40 JDAB CCS(=O)(=O)N1CCC(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)CC1 12766696 CGOZQMOYIPPQCH-FQEVSTJZSA-N 497.614 1.646 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)C2CCCC2)c(=O)[nH]c1=O 12792789 NHDQIFFHDOMPRI-UHFFFAOYSA-N 474.562 1.449 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NC)c2)CC1 12797455 WZPVFYCLYFHCJQ-LBPRGKRZSA-N 460.936 1.595 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)C1=O 12819739 BWZYTSNVSJUYQG-XCLFUZPHSA-N 493.567 1.027 0 40 JDAB O=C(Oc1cc(OC(=O)N2CCOCC2)cc(OC(=O)N2CCOCC2)c1)N1CCOCC1 13464984 LSSLZAZLPLWSID-UHFFFAOYSA-N 465.459 1.180 0 40 JDAB C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 14200792 RYDZKAZFJVDANY-WDEREUQCSA-N 483.641 1.561 0 40 JDAB Nc1c(N(Cc2ccccc2)C(=O)[C@H]2CCS(=O)(=O)C2)c(=O)[nH]c(=O)n1Cc1ccccc1 14671063 ACPDLIHEYWLMKQ-SFHVURJKSA-N 468.535 1.135 0 40 JDAB O=C(CN1CCN(C(=O)CSc2nnnn2Cc2ccccc2)CC1)Nc1ccc(F)cc1 16448525 MBZOVGQKOLPDGY-UHFFFAOYSA-N 469.546 1.736 0 40 JDAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 17200453 YOQLTNJRYIHHMZ-UHFFFAOYSA-N 486.467 1.294 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc(OC)cc1OC 19817937 XDDVYCPZCNWZTN-OALUTQOASA-N 468.514 1.022 0 40 JDAB O=C(NCCN1CCN(C(=O)c2ccccc2Br)CC1)C(=O)NCc1ccccc1 19943643 UIUQEBWURFGFTH-UHFFFAOYSA-N 473.371 1.640 0 40 JDAB COc1ccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N2CCN(c3ccccc3)CC2)cc1 20464744 YEYBFEUJCXSGFH-KAOXLYBCSA-N 456.543 1.128 0 40 JDAB biogenic,in-vitro COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1Cl 20732094 MSWZTADVBMHLDP-UHFFFAOYSA-N 456.908 1.073 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22800226 LDLBJRQBDSATPY-SANMLTNESA-N 493.564 1.507 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 23873159 ZVDCBOYSVVVYQC-JOCHJYFZSA-N 472.523 1.146 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)C3=NN(c4ccccc4)C(=O)CC3)CC2)c1 24315565 IVRFSKUVKKONQX-UHFFFAOYSA-N 486.550 1.720 0 40 JDAB COC(=O)CCCCCNC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 40145366 NMBUQUYUPTUAPK-UHFFFAOYSA-N 468.576 1.831 0 40 JDAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1 40159009 DASWPAKMJVVHLT-CQSZACIVSA-N 473.555 1.738 0 40 JDAB Cc1cc(C(=O)NC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)no1 48333406 JWXVCIQKYCRBFO-INIZCTEOSA-N 479.559 1.410 0 40 JDAB COC(=O)c1ccc(S(=O)(=O)N2CCN(c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)cc1 56937710 MYDHTZOXPJGCHS-GOSISDBHSA-N 496.611 1.157 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O 77099854 VHPMTQOAWREZQN-UHFFFAOYSA-N 496.480 1.567 0 40 JDAB CS(=O)(=O)N1CCC[C@H](C(=O)OCC(=O)/N=c2/sccn2Cc2ccccc2Cl)C1 104677213 KXWHWOIREVLCHA-APFMSCDFSA-N 471.988 1.893 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3O[C@H](C)C(=O)O)C2=O)o1 109040020 ZWPXFRAFWBNZKR-GARZTLJTSA-N 459.367 1.919 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1 226088022 IEMMLZPRCFLQOH-UHFFFAOYSA-N 472.523 1.688 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CN3CCCCCC3=O)CC[C@@H]2Oc2ccc(F)cc2)CC1 257200528 ADRWUJYUVFYRTJ-REWPJTCUSA-N 488.604 1.988 0 40 JDAB Cc1cn([C@H]2CN(C(=O)CCc3nc4cc(Cl)ccc4n3C)C[C@H](O)C[C@]2(C)O)c(O)nc1=O 257336065 YNAADUGINPRDIX-TWWFPWMWSA-N 489.960 1.316 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)cc1 408589432 FPDJTADKSCUIBW-UHFFFAOYSA-N 463.556 1.713 0 40 JDAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O 409231710 LOPHXJOXWLSPRJ-STZFKDTASA-N 478.505 1.764 0 40 JDAB CC(=O)[C@@]1(C)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1 1703327 YUVLKFOXICAOBC-FQEVSTJZSA-N 464.521 1.993 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 4167144 ZDCHWDWLTYQDQB-UHFFFAOYSA-N 490.534 1.988 0 40 JDAB COc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1OC 6198514 MKKTZVBVGHVJNK-UHFFFAOYSA-N 491.658 1.506 0 40 JDAB CN(CCOc1ccccc1F)CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8724025 BKQADGFKCSMEKC-UHFFFAOYSA-N 451.520 1.796 0 40 JDAB Cc1c(C)c2c(OCC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc3c(c2oc1=O)CCC(C)(C)O3 8765143 QDOIFKYYMQIJMM-CABCVRRESA-N 465.524 1.166 0 40 JDAB biogenic COC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@H]1CCCO1 8983851 GRMFRCOQFMXSGJ-YPBRSTNCSA-N 482.558 1.149 0 40 JDAB COCCNC(=O)NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c1ccc(C(C)(C)C)cc1 9129392 NXYYFBJIEJPOGQ-QGZVFWFLSA-N 467.588 1.851 0 40 JDAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)C1 9159181 RMMPOPAAZNBXRM-GJZGRUSLSA-N 481.586 1.674 0 40 JDAB COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9305728 HYIWVCPKKFZZOD-HKUYNNGSSA-N 459.568 1.917 0 40 JDAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9562614 QRGSEDLUWHGMFD-UHFFFAOYSA-N 489.550 1.782 0 40 JDAB CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9730435 UQNJPZKGBUEUBQ-UHFFFAOYSA-N 483.587 1.937 0 40 JDAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OC 15739070 IJQVCKSHBSEIOW-UHFFFAOYSA-N 475.567 1.529 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2C)CC1 17840087 KXDYHMWGJMMTNI-UHFFFAOYSA-N 474.587 1.805 0 40 JDAB O=C(COC(=O)CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc2c(c1)OCO2 19077945 PWYXWNLSSDQTHN-UHFFFAOYSA-N 492.535 1.338 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Br)cc1 22228929 ZOPJFFGBFMMDHS-UHFFFAOYSA-N 482.356 1.725 0 40 JDAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2c(C)noc2C)CC1 23078686 BIWXHLVHNRLBBW-UHFFFAOYSA-N 477.587 1.707 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)N1CCNC1=O 23329508 MPUXZSCHDSHNOY-UHFFFAOYSA-N 475.596 1.232 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(Cc4ccco4)CC3)CC2)cc1 23818668 UYZLAHUUZVYBJQ-UHFFFAOYSA-N 488.610 1.546 0 40 JDAB COC(=O)c1csc(S(=O)(=O)N2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)c1 29155549 FJTZDNPQKBECGD-UHFFFAOYSA-N 464.569 1.574 0 40 JDAB C[C@@H](OC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)C(=O)N1CC(=O)Nc2ccccc21 32873905 YVJBQEPTIYDNIX-CQSZACIVSA-N 451.483 1.314 0 40 JDAB CCOc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2sc(=O)[nH]c2C)CC1 32927307 XARNEIGSPSKIHQ-CQSZACIVSA-N 454.574 1.477 0 40 JDAB O=C(CN1C(=O)CNC1=O)NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O 32992746 WTSUMXKOVSYPGY-GHXNOFRVSA-N 467.301 1.153 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 35374723 NIYWENHKSUWDEC-ZCEGFOITSA-N 469.925 1.958 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1 36007513 GLWRNZFZGQSOCS-CCNVSQGKSA-N 470.935 1.091 0 40 JDAB C[C@@]1(C(=O)NCCS(=O)(=O)N2CCN(C(=O)[C@@]3(C)CC3(Cl)Cl)CC2)CC1(Cl)Cl 40156120 HQGGCSFTFHEFCZ-UONOGXRCSA-N 495.256 1.744 0 40 JDAB COc1ccccc1NC(=O)[C@H](C)NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 103906350 DBSJOFBBECDESI-LTACFBMFSA-N 450.488 1.535 0 40 JDAB CN(C/C=C/C#CC(C)(C)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)Cc1cccc2ccccc12 105853161 XWKOYVRIRYSRSH-JIDVCUMUSA-N 483.561 1.766 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O 107176917 XFMFHVKAVKURQZ-TXPKVOOTSA-N 467.588 1.516 0 40 JDAB CS(=O)(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)C[C@@H](COCc2ccccc2)C1 257329564 XKMHIIPWDCDADF-HXUWFJFHSA-N 489.594 1.807 0 40 JDAB COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1 408580825 RNORILVAQYTVFM-LJQANCHMSA-N 496.564 1.514 0 40 JDAB COc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 408616235 FFRGUKGGABZDQU-UHFFFAOYSA-N 477.583 1.656 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408657354 JPCNEBLLUAMZMV-OFDAHSHWSA-N 454.479 1.787 0 40 JDAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)N[C@H]1CCS(=O)(=O)C1 8879561 MZEJFQRSUGRQER-INIZCTEOSA-N 461.927 1.168 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1 9576473 LZVPAYKRLZJTAX-OAQYLSRUSA-N 475.567 1.298 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764120 GEVXZRPIPQLMGB-GOSISDBHSA-N 453.904 1.154 0 40 JDAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(S(N)(=O)=O)cc1 12885324 JTDOSWPNGODXMM-AWEZNQCLSA-N 463.537 1.897 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1=O 13016509 NLYAMBKOOJZPRT-UHFFFAOYSA-N 482.518 1.893 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC1CC1 13628017 ASCAKNMBJXRQPR-YRNRMSPPSA-N 451.589 1.905 0 40 JDAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 14197144 FWWIFRSOTDAMDG-RUZDIDTESA-N 498.605 1.939 0 40 JDAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 16412461 WQRVBFZSOGYAJX-BBRMVZONSA-N 477.505 1.894 0 40 JDAB CC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 21790368 NVOHWTWMNQFCKJ-FQEVSTJZSA-N 472.519 1.730 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)CC2)c1C 22789604 AMHMPZCHVHHCDG-QFIPXVFZSA-N 490.670 1.818 0 40 JDAB COc1ccc(CC(=O)NCCc2cn3ccccc3n2)cc1S(=O)(=O)N1CCOCC1 25525643 URBLTXSMEYEGPP-UHFFFAOYSA-N 458.540 1.265 0 40 JDAB Cc1ccccc1OCCC(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32972034 QMAJQDRZZBNGJY-UHFFFAOYSA-N 487.601 2.000 0 40 JDAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 33028242 IIIHZQQKRAGIME-BVZCLVNKSA-N 485.562 1.478 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 35392989 KVQQPUUJQPHALT-IBGZPJMESA-N 497.664 1.270 0 40 JDAB O=C(CN1CCN(C(=O)c2ccco2)CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 36379456 XUXATZDEMAMYML-UHFFFAOYSA-N 496.589 1.724 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@H]4CS[C@]5(C)CSCC(=O)N45)CC3)n2)cc1 40149071 QYDWAOPPKFFPGH-VGOFRKELSA-N 489.623 1.796 0 40 JDAB CCOC(=O)N1CCN(C(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)CC1 45895859 QUBBWVMXGRZDMY-UHFFFAOYSA-N 460.560 1.995 0 40 JDAB O=C1[C@@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 48986653 VXYALICJXDDGIB-QZTJIDSGSA-N 462.378 1.687 0 40 JDAB Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)o1 96115807 DPSYWAGEDGRCAI-CQSZACIVSA-N 454.435 1.605 0 40 JDAB biogenic CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)/N=c2/sccn2C)C(C)C)c1 104999939 KULHCPYUZVMDDA-MBOBHEEDSA-N 452.602 1.999 0 40 JDAB CCS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)Oc2ccccc21 260888268 KVIXCEGTCDPJBZ-JOCHJYFZSA-N 459.568 1.752 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 409146721 VVVJAXYTLBAZKW-CALQCPNCSA-N 463.826 1.694 0 40 JDAB COC(=O)CNC(=O)c1ccc(NC(=O)C(=O)N[C@H]2CCN([C@H](C)c3ccccc3)C2)cc1 506398004 WTZLJADOGOZGIO-UZLBHIALSA-N 452.511 1.480 0 40 JDAB COc1cc([C@H](CC(=O)NCC(=O)NCc2nc(C)no2)c2oc(C)cc(=O)c2O)ccc1O 524729999 QORLHNKZTIWRHG-AWEZNQCLSA-N 472.454 1.014 0 40 JDAB biogenic COc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 922627 HAINMZUOLFQCFW-UHFFFAOYSA-N 481.596 1.227 0 40 JDAB CCCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 928662 FGYXNWMTULXIRN-UHFFFAOYSA-N 472.571 1.411 0 40 JDAB CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)CN1C(=O)c1cccn1C)C(N)=O 3839083 VBKRHZOYVCNVLA-BJLQDIEVSA-N 474.606 1.256 0 40 JDAB biogenic,in-vitro O=C(CN1CCOCCOCCN(CC(=O)Nc2ccccc2)CCOCC1)Nc1ccccc1 4017645 BMEAWTMRVLDCDZ-UHFFFAOYSA-N 484.597 1.931 0 40 JDAB Cn1nc(CC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O 8719433 VTRKBSASTOLDKK-UHFFFAOYSA-N 460.487 1.275 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 8995363 KEECINBCUAKNDE-ABHRDEGNSA-N 455.898 1.440 0 40 JDAB CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C 9431629 ZHQZTOVPVWKESO-RVZJWNSFSA-N 470.935 1.406 0 40 JDAB O=C(NCc1cccs1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577940 UNLASMFSMKKTOQ-MRXNPFEDSA-N 457.961 1.571 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N1CCN(C(=O)c2cccs2)CC1 9579749 VHTKZMBYZYHNGO-HSZRJFAPSA-N 452.536 1.816 0 40 JDAB COc1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1 9580734 FRMUVXPLCRPVKN-UHFFFAOYSA-N 474.495 1.784 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)C1=O 10031200 ZMALVRBAJGOKAL-RPWUZVMVSA-N 461.478 1.268 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10232347 FVXSYWIHLPTQQM-GOSISDBHSA-N 466.410 1.923 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccccc2I)CC1 10374277 BKVCVGQXWMONQX-UHFFFAOYSA-N 451.330 1.636 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 12570170 GJCDCXRRZLLOCD-HDICACEKSA-N 452.573 1.688 0 40 JDAB Cc1noc(C)c1CC(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12873073 AWZCTHDMUFKRRS-HNNXBMFYSA-N 451.501 1.425 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)s3)CC2)cc1 14241214 GEKXMHPGVYTVJP-UHFFFAOYSA-N 473.598 1.121 0 40 JDAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 14244999 QLPMOUWTLDAKEC-GOSISDBHSA-N 463.537 1.855 0 40 JDAB CCN(CC(=O)NCC1(N2CCOCC2)CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14777154 FYKNHNNNWYRZIJ-UHFFFAOYSA-N 498.628 1.145 0 40 JDAB CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc2ccccc2c1 15721437 DSWBHQXKVDSHMW-DOWNOZBLSA-N 495.580 1.303 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16013164 LPKBYCXQBOYVBB-DOGKRZLPSA-N 466.925 1.753 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)CC2)cc1C 16311102 HKWUNOQNWFPRLG-UHFFFAOYSA-N 486.637 1.621 0 40 JDAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(OC)c(OC)c2)N2CCN(C)CC2)cc1 22795589 ISUSMSMJSJTUBV-HXUWFJFHSA-N 456.543 1.756 0 40 JDAB CCN(C(=O)CN1CCN(Cc2cccs2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22807812 CMYMUINWJKLYLX-UHFFFAOYSA-N 482.610 1.399 0 40 JDAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928473 OIONUBXAYCFQNQ-JOCHJYFZSA-N 497.600 1.672 0 40 JDAB O=C1NC(=O)C2(CCN(C(=O)c3cccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)c3)CC2)N1 24960907 KHBDDQSBULVRKO-UHFFFAOYSA-N 486.506 1.073 0 40 JDAB O=C1N[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(O)=Nc2ccccc21 36601532 RXUWNQBXDIHJIM-GOSISDBHSA-N 460.487 1.449 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCC(O)CC1)OCCO3 57595222 XWRNOZKQRHNSTE-HSZRJFAPSA-N 474.521 1.880 0 40 JDAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225057115 FXEKWWMLJMGVPX-QGZVFWFLSA-N 457.552 1.817 0 40 JDAB COc1ccc(CCN2C[C@H](C(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2=O)cc1OC 253407094 JNNIZPTXKNLLRW-VAMGGRTRSA-N 465.550 1.902 0 40 JDAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)c3cn(CCN)nn3)C[C@@H](Oc3ccccc3F)[C@@H]2O)CC1 257294983 QWMWNEQZOUIYCE-QQUTXWOLSA-N 488.608 1.813 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCC(=O)N3CCCC3)[C@@H]21 604404439 HATNJRRVGIQHRA-XMMPIXPASA-N 492.532 1.947 0 40 JDAB biogenic CC(C)C(=O)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643580437 JDHKRXRPFGJVAM-FCHUYYIVSA-N 461.603 1.987 0 40 JDAB CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 655598 XZDVDWCNSCLJFH-UHFFFAOYSA-N 453.318 1.889 0 40 JDAB Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc(O)c3)n2Cc2ccccc2)n(C)c1=O 930452 SUZOIYZBCDGSHZ-UHFFFAOYSA-N 451.508 1.918 0 40 JDAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1 1363461 BGGDQIGEXUZYHU-MRXNPFEDSA-N 481.596 1.985 0 40 JDAB CC(C)Oc1cc(NC(=O)CS(=O)(=O)CC(=O)N2CCOCC2)c(Cl)cc1Cl 1387573 WTZSOBIFQLAHIO-UHFFFAOYSA-N 453.344 1.993 0 40 JDAB COc1ccc(-n2cnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 3389375 PNCNJTDFDJUNFY-UHFFFAOYSA-N 473.580 1.901 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NC[C@H]1CCCO1 3958552 TYHOLCCAHGMJDS-OAHLLOKOSA-N 476.946 1.275 0 40 JDAB COc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 6232653 XCUYVNNGSQRJGV-ZIVNCQHPSA-N 450.488 1.537 0 40 JDAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)c1N 6446462 AEVGIUQLNZYHNI-APWZRJJASA-N 480.550 1.903 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2[C@@H]1c1ccc(Br)cc1 8828137 QDTZWIBUHOOPIC-RCBBPTIPSA-N 465.325 1.686 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccccc1 9402838 JYWILGQLVFOQPO-UHFFFAOYSA-N 452.916 1.834 0 40 JDAB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2ccccc2F)CC1 9492697 BJIPMCRKHVCXBH-UHFFFAOYSA-N 476.574 1.780 0 40 JDAB O=C(O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 9495838 DPGQFFCJRWIEFE-UHFFFAOYSA-N 460.508 1.873 0 40 JDAB C[C@H]1CN(C(=O)Cn2cnc3c(nnn3-c3ccc(OC(F)(F)F)cc3)c2=O)C[C@H](C)O1 9517799 NBUDBIZIYLPOBT-RYUDHWBXSA-N 452.393 1.512 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2F)c1 9577809 DNJBFVPOVALRNU-FQEVSTJZSA-N 463.531 1.612 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=O 9606033 OGRMUKVMTJPBKI-UHFFFAOYSA-N 484.578 1.415 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 9609616 QDJCDNUZZDIVMZ-UHFFFAOYSA-N 450.524 1.270 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 11526462 KSXGEENFOTUKSB-INIZCTEOSA-N 462.547 1.712 0 40 JDAB CCn1c(CCC(=O)Nc2c(C)nn(C)c2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12507005 FPKMIWBPKAQEHK-UHFFFAOYSA-N 474.587 1.999 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O 12749436 VJVZGHJNJWQIDV-JOCHJYFZSA-N 474.514 1.126 0 40 JDAB CC(C)CN(C(=O)CCC(=O)NCc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13041116 NGHQKBOHFDYSRE-UHFFFAOYSA-N 461.538 2.000 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCOc1ccc(OC)cc1 13690097 UEUFDLWGRVSTQE-UHFFFAOYSA-N 484.552 1.518 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 14013649 XWTVDCXVCGBENU-ZAKVZCPOSA-N 457.483 1.929 0 40 JDAB COc1ccc(OC)c(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1 14017434 LPZMIQXALBQKLH-UHFFFAOYSA-N 453.451 1.234 0 40 JDAB O=C(CSc1ccccc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)NCc1ccco1 14114693 SDGCEZBQZMKCPH-QGZVFWFLSA-N 477.608 1.633 0 40 JDAB O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(N3CCSCC3)nc(N3CCSCC3)n2)C1 15022570 GVHJEPXIVNDBHV-SJORKVTESA-N 471.656 1.763 0 40 JDAB CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 15332959 QFSZNNWKJUHMRG-UHFFFAOYSA-N 479.580 1.095 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 16875232 LOFRENRGPXCCQU-OXTHUFEASA-N 451.593 1.750 0 40 JDAB COc1ccc(OCCN2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 18121423 KSOVNJLJQKJBKT-KRWDZBQOSA-N 465.547 1.724 0 40 JDAB O=C(CN1CCCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 22798816 MHSXNUOHOLXKFR-UHFFFAOYSA-N 474.602 1.867 0 40 JDAB Cc1cccc(CN2CCN(C(=O)CN(C)[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1 23762899 AHMRCWBMIWJBDS-LJQANCHMSA-N 451.571 1.697 0 40 JDAB Cc1ccc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1S(=O)(=O)NCc1ccccc1 24712532 HGXFPIPPSLSMCW-UHFFFAOYSA-N 472.611 1.710 0 40 JDAB Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)N2CCOCC2)o1 25399582 CLCYGGUXVULAGY-CTNGQTDRSA-N 477.583 1.849 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1=O 29884166 GGUABVCJTZSGJC-UHFFFAOYSA-N 465.510 1.093 0 40 JDAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 32854696 UQKUDZVEJRFREI-CQSZACIVSA-N 468.963 1.386 0 40 JDAB COc1ccccc1CN(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36386989 IXCKBPXNAFKYEK-UHFFFAOYSA-N 489.594 1.821 0 40 JDAB Cn1c([C@H]2CCCCN2C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)nc2ccccc21 40156262 RETZDNYZTINMLL-HNAYVOBHSA-N 457.556 1.792 0 40 JDAB COC(=O)c1c(CC(=O)NCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)[nH]c(C(C)=O)c1C 40157084 QRQZOLVBRBDBIC-UHFFFAOYSA-N 464.519 1.050 0 40 JDAB CCOc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 40160684 AINSWPPFYGVXCA-SFHVURJKSA-N 478.567 1.603 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CC(=O)NC[C@H]3CN(CC(C)C)CCO3)C2)cc1 106183723 XKNQTAUMAYCPTD-YADHBBJMSA-N 480.675 1.458 0 40 JDAB CC(C)n1cnc2cc(C(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)ccc21 257209572 BQXICXZRPIPSBP-HOYKHHGWSA-N 479.541 1.203 0 40 JDAB Cc1nc(O)nc(O)c1CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N(C)CCc1ccccn1 257312351 UNNSECRATPTTFM-HTDNTCHWSA-N 493.564 1.374 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccccc2C)CC1=O 408654044 JFDXDDVHHPSWGM-OAHLLOKOSA-N 455.467 1.687 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1 409247008 FTHJRTKGPFZIRM-STZFKDTASA-N 478.505 1.764 0 40 JDAB CCCNC(=O)NC(=O)COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 3366623 KBLMRRBVPMDTOY-SFHVURJKSA-N 477.514 1.720 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc3nsnc23)cc1 3426095 RWLHNOOCRUGDIP-UHFFFAOYSA-N 463.497 1.110 0 40 JDAB O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 6551996 XLWDMCYFGDIPHH-UHFFFAOYSA-N 479.624 1.650 0 40 JDAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 9260668 MDQDYKSGGSBHFT-UHFFFAOYSA-N 469.479 1.903 0 40 JDAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)NCc2cccnc2)cc1N(C)S(C)(=O)=O 10272076 ZQFRYLZQFUGRKP-UHFFFAOYSA-N 454.574 1.079 0 40 JDAB Cc1c(C)c2ccc(OCC(=O)NCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2oc1=O 11867026 WXQMVDVSDYDVFE-QYBDOPJKSA-N 499.564 1.175 0 40 JDAB COc1ccc([C@@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)N(C)C)cc1 11997944 WWPGDNVNSACDJP-GOSISDBHSA-N 497.595 1.352 0 40 JDAB Cn1ccnc1[C@H](NC(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)c1ccc(Cl)cc1 12520649 REDGLDFJXCDWMG-PSBWJHGTSA-N 479.990 1.687 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 12696857 UYZHIHMKBFEAET-UHFFFAOYSA-N 494.595 1.689 0 40 JDAB Cc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 13120765 YKXYXJQDIWYDHI-UWJYYQICSA-N 484.578 1.796 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)c1ccc2c(c1)OCCCO2 13128503 AIOZFDPNIFMADZ-UHFFFAOYSA-N 460.508 1.993 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1 13691775 AAWPIRAFDGXDPP-UHFFFAOYSA-N 471.583 1.790 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1 17191060 SWQRLLKNACALLD-FQEVSTJZSA-N 456.476 1.956 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 20028474 FXWILWALHVQUSU-XMMPIXPASA-N 491.592 1.363 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 21010368 CEAHKLIOWQZPPP-GXTWGEPZSA-N 454.530 1.380 0 40 JDAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3csc(NC(=O)C4CC4)n3)cc2)CC1 23056071 ZEWGEHSYYRFQTB-UHFFFAOYSA-N 477.612 1.999 0 40 JDAB COc1cccc(COC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1OC 23078970 YBTCTPVHMVFOPQ-UHFFFAOYSA-N 488.518 1.923 0 40 JDAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2)c1 34870918 RBQBZXIKAPXWEN-UHFFFAOYSA-N 496.564 1.329 0 40 JDAB COc1nn(C)cc1C(=O)Nc1ccc(C(=O)NCCn2nc(-c3ccco3)ccc2=O)cc1 44224817 SWTQNTQLFAZCBR-UHFFFAOYSA-N 462.466 1.928 0 40 JDAB COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(CC(=O)N(C)C)[C@@H]3CO)cc2)cc1OC 72321295 QXMOUMSVFCIYET-WZONZLPQSA-N 471.510 1.305 0 40 JDAB biogenic,in-vitro C[C@H](C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102861358 DYKMXVQUSDHXOP-JLSDUUJJSA-N 452.529 1.423 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@H](C)[C@@H]24)CC1 108235079 XOYYBFLPFJVFEL-JQSLNFLFSA-N 483.521 1.381 0 40 JDAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1 223204222 VVCPOAZJNWLOFW-UHFFFAOYSA-N 497.595 1.116 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225151563 USFZKNVWBNQZFO-UHFFFAOYSA-N 493.592 1.792 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1 225498919 PBYRUMFYOCQUPJ-UHFFFAOYSA-N 461.547 1.090 0 40 JDAB CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1cccs1 6546261 JJKOVKMYYYJVOW-AWEZNQCLSA-N 467.573 1.547 0 40 JDAB O=C(COC(=O)c1c(F)cccc1F)NCCNC(=O)COC(=O)c1c(F)cccc1F 8881207 VIKFUBRCEBHVOA-UHFFFAOYSA-N 456.348 1.489 0 40 JDAB COc1cccc(OCC(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)c1 9016698 NPWZESOCBVYEAU-UHFFFAOYSA-N 451.458 1.984 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1C 9577526 ICQVOAYSHDQNNN-NRFANRHFSA-N 475.567 1.216 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 9664339 SIDSQPSQENHNCM-KRWDZBQOSA-N 468.553 1.130 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1 9670507 UTEIBZPDYNICSR-UHFFFAOYSA-N 464.935 1.752 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)ccc1OC 10793936 GYLMMGRVOOBSLP-LBPRGKRZSA-N 452.485 1.763 0 40 JDAB C[C@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)N1C(=O)c2ccccc2C1=O 12311577 MMVNMYWQLMLAMB-GFCCVEGCSA-N 493.925 1.757 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 12467175 ANSNOXOKYIQQHN-IBGZPJMESA-N 483.550 1.989 0 40 JDAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O 12690838 GNRIDEUFAPJBHE-IQMFZBJNSA-N 453.451 1.225 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O 12819522 HAWVILJDWDGBKR-UHFFFAOYSA-N 481.596 1.729 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13119784 JKTGKTPLJCKYHI-OYRHEFFESA-N 471.579 1.350 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)CC2)cc1 13163837 GOACVGLQRFMWQQ-DEOSSOPVSA-N 499.593 1.190 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 19867447 IHYOMQAWFZNDPM-UHFFFAOYSA-N 466.585 1.382 0 40 JDAB O=C(NCCN1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1)c1ccc2c(c1)OCO2 20891384 XOTODMWWLPHGMK-UHFFFAOYSA-N 492.532 1.366 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)CC1 21009775 HJNFHCTYWMFWMI-UHFFFAOYSA-N 472.523 1.748 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)N1CCNC1=O 21602322 AGTODGGOERNSPZ-CQSZACIVSA-N 453.517 1.357 0 40 JDAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)NC(=O)NCCc1cccs1 21698382 FNUYOLVSUYBYEI-UHFFFAOYSA-N 452.558 1.249 0 40 JDAB Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccc(C(F)(F)F)cc1 22406127 SXHKGXVTWOJHLR-UHFFFAOYSA-N 476.459 1.798 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22788799 BPOFNVJFGZCGNM-LJQANCHMSA-N 493.674 1.721 0 40 JDAB CCOC(=O)c1c(C)oc(NC(=O)CN2CCN(CCOc3ccc(OC)cc3)CC2)c1C(N)=O 22809932 RTEKFHXKWPBERZ-UHFFFAOYSA-N 488.541 1.507 0 40 JDAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC[C@H]1CCCO1 22851585 ZOSSUOJYNXBUNU-DENIHFKCSA-N 498.555 1.829 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCc3ccccc3C2)CCN1S(=O)(=O)N1CCc2ccccc2C1 22960152 JMXQUFZGDVOJSP-IBGZPJMESA-N 490.651 1.599 0 40 JDAB O=S(=O)(c1ccc(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc1)N1CCOCC1 23883347 OOIMERBYPSZIIX-UHFFFAOYSA-N 484.575 1.143 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1 35388193 AUBOVVJYHTUZDI-UHFFFAOYSA-N 456.568 1.665 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccccc3)CC1)CC2 35877162 CCHBUQBHWZAEIT-UHFFFAOYSA-N 459.568 1.595 0 40 JDAB CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1 39988393 FRFMOXPRCFPLGH-UNMCSNQZSA-N 486.631 1.597 0 40 JDAB Cn1ccnc1[C@@](O)(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(F)(F)F 48309572 ZLBFMPKYRNJCBM-LIRRHRJNSA-N 492.495 1.916 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)cc1 102442297 NSNBELDHQXAFNB-OALUTQOASA-N 451.439 1.804 0 40 JDAB CCOC(=O)c1ccc(NC(=S)N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 222352269 ZUJOUWMKSQZTEG-CADBVGFASA-N 482.511 1.301 0 40 JDAB CCN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(=O)(=O)CC 224260377 ZUAIUYXBRFDZCK-UHFFFAOYSA-N 483.612 1.922 0 40 JDAB Cc1nc2ccccc2n1CCCC(=O)N1CC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C1 257216609 CVIJIQXYKMJIKN-KBMIEXCESA-N 493.568 1.097 0 40 JDAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)Cn3c(=O)cc(C)c4cccc(C)c43)[C@H]2O)CC1 257293529 QPXCGVNMTQAVAO-DNRQZRRGSA-N 454.571 1.133 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(F)cc2)cc1OC 408604852 IQLXOHUXWNREER-UHFFFAOYSA-N 495.573 1.877 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)c1 408656120 MNXBBNDQLCHUTP-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB O=C(C[C@@H]1C[C@H]2O[C@H](CNC(=O)NCc3ccccc3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 604381673 KNHXBUJWAMHPEI-XCWFNORRSA-N 457.502 1.617 0 40 JDAB biogenic,in-vitro CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2c(C(C)C)noc2C)CCCCOC[C@H](O)[C@@H]1O 643550745 VSUKVCSBCNUKQK-IPJJNNNSSA-N 469.579 1.334 0 40 JDAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1=O 643557620 VDQYQRILSHGARJ-AREMUKBSSA-N 473.614 1.960 0 40 JDAB CN1CCN(CC(=O)N2CCC[C@H](CO)C2)CCOc2ccccc2Oc2ncccc2C1=O 643575519 JXUHBEGEPMRYME-IBGZPJMESA-N 468.554 1.871 0 40 JDAB Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@@H](N)C(C)C)c1 2037879821 RSEUMZQEBWDGDV-HKBOAZHASA-N 471.554 1.260 0 40 JDAB CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCOC)[C@@]12C(=O)Nc1ccc(Br)cc12 2807180 ADFKPJBOKSDELZ-FQEVSTJZSA-N 481.299 1.866 0 40 JDAB biogenic COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)C[C@@H]3CCCO3)n2)cc1OC 6074305 SABDXTQFVQMMRS-INIZCTEOSA-N 460.535 1.280 0 40 JDAB NS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 8775044 AFUDKCNNYAHZTH-INIZCTEOSA-N 457.599 1.254 0 40 JDAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)s1 8899086 GTNPKCVRXLDVEV-UHFFFAOYSA-N 499.640 1.435 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1 9414341 CJUPLCYRTWNCTQ-UHFFFAOYSA-N 463.556 1.664 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)c(C)c1 9576973 RLOIONDYEKMHFA-HXUWFJFHSA-N 477.558 1.921 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCc1ccc(F)cc1 9577663 TXFFCOZGNKJNTN-LJQANCHMSA-N 467.494 1.443 0 40 JDAB Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)no1 9613534 LFSXBLCVCHTWSR-UHFFFAOYSA-N 492.554 1.790 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1 9666665 WOIBIZCTVKIGHG-QHCPKHFHSA-N 498.649 1.999 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3S(C)(=O)=O)o2)cc1 9707603 YFNHGTDYKIYKKX-UHFFFAOYSA-N 450.498 1.643 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2ccccc2oc1=O 9717097 OGIITBPRPSZEGS-UHFFFAOYSA-N 499.545 1.903 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1cnn(Cc2ccccc2)c1 9741788 HYXUASSFKPCNES-UHFFFAOYSA-N 467.595 1.896 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 10474228 ASDWMAMMFRHRBU-JFIYKMOQSA-N 468.572 1.956 0 40 JDAB Cn1c(CCC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)nc2ccccc2c1=O 12940339 KHUKHVYKOHQIJH-NRFANRHFSA-N 462.506 1.519 0 40 JDAB NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCCCO2 12991292 RXVCMJOYTMSCSE-MRXNPFEDSA-N 491.522 1.170 0 40 JDAB COCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 19940502 NXZRDIGOTBTGLH-UHFFFAOYSA-N 462.572 1.302 0 40 JDAB CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(F)c1 22682658 SYMHPRGKIXRNCX-AZUAARDMSA-N 483.587 1.324 0 40 JDAB COc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1S(=O)(=O)NC1CC1 23845487 UNMRGFXVOVKDHR-UHFFFAOYSA-N 459.568 1.973 0 40 JDAB CS(=O)(=O)CC[C@H](C(=O)N1CCN(CCc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O 27253128 DZUBCBHUUXZDIN-JOCHJYFZSA-N 483.590 1.473 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(Cl)cc2Cl)CC1 31809178 XPFUQAUMFKWIOT-UHFFFAOYSA-N 489.381 1.438 0 40 JDAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ncccn2)CC1 32745111 XUKGVHCKQYVPKI-LJQANCHMSA-N 459.934 1.776 0 40 JDAB C[C@@H](NC(=O)CN1CCN(C(=O)C(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1Cl 32851080 VFEMXMWPWHARPQ-CQSZACIVSA-N 457.358 1.174 0 40 JDAB Cn1cc(C(=O)NC[C@@H]2CCCO2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310045 KJMWJXAHXMFPQW-KRWDZBQOSA-N 467.979 1.493 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@H](Cc4ccccc4)C3=O)CC2)cc1 36395086 VYJVULGIZMUUFH-OAQYLSRUSA-N 456.568 1.812 0 40 JDAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 36576359 IYFLSQKRTNUGJH-FGTMMUONSA-N 478.505 1.424 0 40 JDAB biogenic COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc1OC 40478095 YIMJZSHROWWVKX-UHFFFAOYSA-N 456.409 1.970 0 40 JDAB CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 100560763 WQAFDLMJXHUSDR-LJQANCHMSA-N 459.524 1.456 0 40 JDAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 103048952 SFKSRUTVRYCMDD-LRGYGIHKSA-N 457.552 1.997 0 40 JDAB Cn1c(=O)c2cc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)cnc2n(C)c1=O 105294169 OLVGGGVZQPVNGS-VWLOTQADSA-N 486.488 1.191 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195530427 RLWPIYAZFZZMRN-MUQADHOPSA-N 468.572 1.999 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222795757 JBIMZHGFVAPANE-INIZCTEOSA-N 493.582 1.642 0 40 JDAB CN1CCN(Cc2ccnc(N3CCOCC3)n2)C[C@@H]1C(=O)Nc1cccc(N2CCCC2)c1 257226564 FLEPMCSMKNGMFU-HSZRJFAPSA-N 465.602 1.668 0 40 JDAB CC(=O)NCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257289951 QAWONZVLNCHJKU-QHCPKHFHSA-N 464.994 1.628 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)cc2C)CC1=O 408660076 UNLOUEMIXBJCRC-MRXNPFEDSA-N 469.494 1.996 0 40 JDAB CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3882062 XGMPVBXKDAHORN-SRCWDWFASA-N 478.513 1.762 0 40 JDAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)ccc3c2=O)cc1 4791915 MLDHTXIYOVTYHC-UHFFFAOYSA-N 488.500 1.938 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O 8937028 ACMNSVSSASZYGO-SANMLTNESA-N 490.564 1.941 0 40 JDAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 9127890 ZCZXDRRYLLRWPZ-QFIPXVFZSA-N 476.436 1.633 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@H]2C(=O)NCCN2C(=S)Nc2ccccc2)cc(C(=O)OC)c1 9383795 XRMVCNGKCRZGBG-SFHVURJKSA-N 484.534 1.786 0 40 JDAB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)c1 9420385 YRXNOOPVQDUXFT-JOCHJYFZSA-N 488.422 1.928 0 40 JDAB COc1ccc(CN(C(=O)Cn2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)C2CC2)cc1 9451233 IWHJRXUETVLBMK-UHFFFAOYSA-N 462.572 1.721 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c(C)c1 9583975 KBNOZWBSGRTWOV-VGSWGCGISA-N 495.623 1.134 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)NC(=O)N[C@H]1C 9637100 MCMYAWIIDWFOAR-RYUDHWBXSA-N 465.890 1.763 0 40 JDAB COc1ccc(CNC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1 9708539 OYWGIJGITPPKEL-UHFFFAOYSA-N 487.578 1.660 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2-c2ccc(OC)cc2)c(N)n(Cc2ccccc2)c1=O 9798018 LKWWLOUKLVBZFS-UHFFFAOYSA-N 493.549 1.620 0 40 JDAB CCCN(C(=O)COC(=O)c1ccccc1[S@@](C)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9812329 DSRZCMOACLNFJB-DHUJRADRSA-N 498.561 1.505 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 10232186 WJMMLCZWIDZPOD-SFHVURJKSA-N 466.410 1.923 0 40 JDAB COc1cc(OC)nc(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)n1 10609643 KKBXGVNYBRJSHG-UHFFFAOYSA-N 492.432 1.363 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2ncn(-c3ccccc3)n2)CC1 12270855 JRTCMOFSMKKSCM-UHFFFAOYSA-N 462.557 1.497 0 40 JDAB COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(Br)cc1F)c(=O)n2C 12445506 DLFAOTSWZDBXIK-UHFFFAOYSA-N 479.262 1.731 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1 12742135 ZVMUOMPVZIQFNZ-UHFFFAOYSA-N 499.998 1.929 0 40 JDAB NC(=O)C1CCN(C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 13016763 NSCNSHZVIXUKRM-KRWDZBQOSA-N 457.556 1.447 0 40 JDAB Cc1c(CCC(=O)NCCC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 13576433 FYXAUSHECDRYOH-HNNXBMFYSA-N 450.875 1.975 0 40 JDAB Cc1noc(C)c1S(=O)(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14227913 GSUIWPLCEXSKCD-UHFFFAOYSA-N 492.579 1.256 0 40 JDAB O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 15884099 GYEIDVQGUPMISY-UHFFFAOYSA-N 457.466 2.000 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)cc1 15894330 XEKATZAZTWTYBF-PKOBYXMFSA-N 471.579 1.904 0 40 JDAB biogenic CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@]34C=C[C@H]2O4)CC1 15905488 BPQLHNFWBGIOHV-VEBYGKHWSA-N 498.561 1.892 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1cccc2ccccc12 19961723 IWQUVZGNKXKIED-HSZRJFAPSA-N 486.576 1.713 0 40 JDAB Cc1csc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)n1 21687059 WYHYYFBILOZCRF-UHFFFAOYSA-N 450.586 1.430 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(CCN4CCCC4)CC3)C2)cc1 22930236 VKXFTSXZNGVFKI-HXUWFJFHSA-N 464.632 1.336 0 40 JDAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 23747218 WEMHOTULCYZZHC-QHCPKHFHSA-N 484.578 1.552 0 40 JDAB Cc1nc2c(C(=O)NCCN3CCOCC3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616429 FWKZRCWNHLAIDP-IBGZPJMESA-N 483.594 1.828 0 40 JDAB O=C(CN1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)CC1)N1CCCC1 40087838 PJRKFCOEWJOVJH-QGZVFWFLSA-N 477.403 1.959 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 57607511 MZWLUSHECNTXHG-IBGZPJMESA-N 454.531 1.876 0 40 JDAB CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(CCN4CCC(C(N)=O)CC4)cc3)ccc2c1=O 58192255 NVGJEGCTNZSVFF-UHFFFAOYSA-N 463.538 1.702 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67689624 ZUHPBYFIZQNFMM-HXUWFJFHSA-N 490.004 1.927 0 40 JDAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4cnn(C)c4)CC3)O2)cc1 96036687 ICKSOODTOAUKKO-OAQYLSRUSA-N 450.543 1.832 0 40 JDAB Cc1ccc2c(c1)O[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)CN2S(C)(=O)=O 223871557 HNVIEEACTVZGTF-LIRRHRJNSA-N 452.554 1.803 0 40 JDAB Cc1cc(C)c2[nH]c(CCC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)nc2c1 257280115 OJMLXLRDBVERLY-GKVSMKOHSA-N 493.568 1.084 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2OC)C1 408666995 IPJIUDUBAWODHN-OAHLLOKOSA-N 455.467 1.769 0 40 JDAB CC(C)C[C@]1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 3318309 CMMIECJNBPNMRS-FQEVSTJZSA-N 470.979 1.530 0 40 JDAB O=C(C[C@H](C(=O)Nc1ccc2c(c1)OCO2)C(=O)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 3418356 ZJJVCUAYPCXBBY-IRXDYDNUSA-N 458.492 1.546 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2 8771134 IKCZIZKTCRLEAY-INIZCTEOSA-N 469.585 1.842 0 40 JDAB CCOc1ccc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)cc1 9253918 CJABXCQOJSVYKJ-UHFFFAOYSA-N 495.488 1.252 0 40 JDAB COc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@H](N)CCSC)CC2)C(C)C)cc1 9319831 BJDRRNWYCYYLQV-NHCUHLMSSA-N 478.659 1.771 0 40 JDAB biogenic O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9532842 RTDQEEQCLIRILO-YADARESESA-N 467.547 1.990 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 9635088 JHXJYIFNMSKQMA-UHFFFAOYSA-N 491.522 1.672 0 40 JDAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)c1 9699409 ZPHOTBZSPJZHLU-UHFFFAOYSA-N 495.565 1.926 0 40 JDAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc2c(c1)OCCO2 9729236 IAXVNKVAWHRMKO-QGZVFWFLSA-N 475.592 1.977 0 40 JDAB CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)n1 9764286 MRHGLOOMRAACAM-CYBMUJFWSA-N 461.924 1.502 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 12374392 BARVRSJTWDAJOX-JOCHJYFZSA-N 499.520 1.933 0 40 JDAB O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 15934633 QXEIMUMHNRNHRL-UHFFFAOYSA-N 470.595 1.940 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959240 NUECCNYFQWXVIR-XYTYDFFKSA-N 453.926 1.992 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 15971341 ZYLAIOQXVSYWNG-DRUAIGIBSA-N 472.542 1.228 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 16010131 BHUSXOJVEMCTOU-BREDGVMVSA-N 456.861 1.670 0 40 JDAB Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNCCCN4CCOCC4)cc3)ccc21 16363914 LQRLJWHGQWPENL-XMMPIXPASA-N 454.571 1.801 0 40 JDAB Cc1nn(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(C)c1S(=O)(=O)N1CCOCC1 16976381 BHIWYKIECHKBHR-UHFFFAOYSA-N 496.611 1.384 0 40 JDAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 22227622 SDTBJVSVJLRFDP-UHFFFAOYSA-N 470.569 1.246 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 22358493 BGAOXWXBKLHIQI-LJQANCHMSA-N 480.612 1.517 0 40 JDAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)Oc2ccccc21 30939933 OHWQEJOEJLSYCJ-FQEVSTJZSA-N 459.524 1.715 0 40 JDAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 32885658 IVKBQRMTWJAHER-IBGZPJMESA-N 472.007 1.760 0 40 JDAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N4CCN(CC(=O)NCCN(C)C)CC4)c(C)c3cc12 35378147 XFDHXDPEVLMVSH-UHFFFAOYSA-N 482.581 1.829 0 40 JDAB O=C(CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1)Nc1cccc(F)c1 35413713 FSZJKXZFPGNHBR-UHFFFAOYSA-N 481.528 1.465 0 40 JDAB O=C(Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O)N1CCN(c2ccccc2)CC1 49421721 RAYZITAYZZTCQW-UHFFFAOYSA-N 456.499 1.564 0 40 JDAB COc1ccccc1N1CCN(C(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)CC1 57507244 JDUBLXZHMDICFD-UHFFFAOYSA-N 459.510 1.992 0 40 JDAB O=S1(=O)N=C(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)Nc2ccccc21 58179698 IFSCADKFZRHOJA-UHFFFAOYSA-N 452.533 1.735 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)NCCc2nc(-c3ccncc3)cs2)n(C)c1=O 72282600 VJNKVQCRHWEREM-UHFFFAOYSA-N 453.528 1.091 0 40 JDAB CC(C)(C)OC(=O)[C@@H]1CC(C(=O)NCCS(=O)(=O)N2CCSCC2)=NN1c1ccccc1 95951192 PLNXAJCWCPRYBU-SFHVURJKSA-N 482.628 1.458 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 96222802 AQIXMYFTGDVUQL-HBFSDRIKSA-N 464.522 1.703 0 40 JDAB biogenic CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(-c2ccccc2)n(-c2ccccc2)c1=S 104195340 OPAVXZAAPPZDMP-KWLWEVDOSA-N 456.524 1.186 0 40 JDAB CN1CCN(C(=O)C2CCN(C(=O)[C@H](C(=O)c3ccc(F)cc3)n3ccccc3=O)CC2)CC1 199403353 PJFZSRZBHXEPIH-QFIPXVFZSA-N 468.529 1.424 0 40 JDAB COCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222705396 FLDTYJURPJIXCS-LJQANCHMSA-N 461.584 1.628 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 226076804 UMADEGOYZVKLHX-IBGZPJMESA-N 479.624 1.799 0 40 JDAB CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCC4)C[C@H]3C(=O)NC[C@H]1O2 253404564 RDWKHKSPGYLIBZ-AYEXWZOKSA-N 484.597 1.317 0 40 JDAB C[C@@]1(c2cccc(NC(=O)[C@H]3CCN(c4ccc5c(c4)OCCO5)C3=O)c2)NC(=O)NC1=O 500067636 SLLKKVDJHDHTCB-MWTRTKDXSA-N 450.451 1.504 0 40 JDAB COc1ccc2[nH]c(=O)c([C@@H](c3n(C)c(C)c(C)[n+]3[O-])C3C(=O)OC(C)(C)OC3=O)cc2c1 524733992 KTQVHCXUJOGPHY-QGZVFWFLSA-N 455.467 1.710 0 40 JDAB COc1ccc(NC(=O)NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4ccc(F)cc4)O[C@@H]3[C@@H]2O)cc1 604381973 XFICXEDUFYRYHQ-XCWFNORRSA-N 473.501 1.948 0 40 JDAB biogenic,in-vitro CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2cc(Cl)ccc2OC[C@@H](C)N(C)C1=O 643555728 ZWDUSZOXUCNETN-WQVCFCJDSA-N 453.923 1.683 0 40 JDAB COCCNC(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)cc1 1671711806 FTLPXXXAXDXLKR-VQIMIIECSA-N 455.515 1.790 0 40 JDAB Cc1nn(C)cc1NC(=O)CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1 2037879445 XDLGWNYZUNVSES-AREMUKBSSA-N 494.596 1.634 0 40 JDAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 8894336 XKMJYUQUQZBMOJ-FDDCHVKYSA-N 453.520 1.600 0 40 JDAB CC[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C 9431622 ZHQZTOVPVWKESO-XAYKYTGQSA-N 470.935 1.406 0 40 JDAB O=C1CCC(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)=NN1c1c(F)c(F)cc(F)c1F 9491105 LCSDDVUFLYJXMB-NWDGAFQWSA-N 491.463 1.921 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9501390 QYPVPNNBIPSXBT-QGZVFWFLSA-N 475.523 1.420 0 40 JDAB O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccn2)CC1 9524589 XWYPWHYWDQRTQZ-ROUUACIJSA-N 457.581 1.724 0 40 JDAB CNC(=O)[C@H]1CN(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2ccccc2O1 9548876 QDCVXXKBCOXTDY-WIYYLYMNSA-N 457.552 1.216 0 40 JDAB CCS(=O)(=O)N1CCC(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1 10217267 OAQWYDMJLNDRCO-UHFFFAOYSA-N 451.545 1.654 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccccc2CN2C(=O)CNC2=O)cc1 10963822 NGJXRIVCLODDTL-UHFFFAOYSA-N 458.540 1.496 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)CC1 12321083 VUNUDFNQWBDWIW-UHFFFAOYSA-N 497.415 1.699 0 40 JDAB CCOc1cc(/C=C2/SC(=N)N(c3nonc3N)C2=O)ccc1OCCN1CCOCC1 12411578 GHNKMKWEKXBOFY-YFWALFPESA-N 460.516 1.817 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)CCC(=O)Nc1cccc(C(=O)N[C@H](C)C(=O)NCCC)c1 12979635 SAXROKQZIVITML-HZPDHXFCSA-N 461.563 1.081 0 40 JDAB C[C@@H](OC(=O)c1cnn(-c2ccccc2)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12996172 JGIZARMEGWSGEY-MRXNPFEDSA-N 485.522 1.472 0 40 JDAB O=C(Cn1c(=O)cnc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccc2c(c1)OCO2 13363303 BNLYPUWXQGQXNY-UHFFFAOYSA-N 484.534 1.616 0 40 JDAB CCCCn1c(O)c([C@H]2c3cccc(OC)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O 13540912 XLSRWWMUAZUVLM-OAHLLOKOSA-N 484.509 1.987 0 40 JDAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)C1 13721679 ZUBDFOZLKZQOGL-CQSZACIVSA-N 458.558 1.353 0 40 JDAB O=C(CNC1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 14361518 ARWVNBHFALYQKB-UHFFFAOYSA-N 452.577 1.015 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)[C@H](C)N1C(=O)c3ccccc3C1=O)CC2 18348791 ZDUFFIARSKVKFB-AWEZNQCLSA-N 452.463 1.816 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccccn2)CC1 19077487 NHCXJOZNXGLZQQ-SFHVURJKSA-N 460.585 1.738 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(O)c(OCC)c1 20674905 UPYNFRSIPVLWLR-MSOLQXFVSA-N 462.503 1.271 0 40 JDAB CCN(C(=O)COC(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21989041 ZXUJBWMSZCPUAG-UHFFFAOYSA-N 466.494 1.532 0 40 JDAB CC[C@H](C)[C@H](N)CO[C@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C 22048604 MQEDDQFPLNXNGS-FYZZASKESA-N 470.632 1.859 0 40 JDAB in-vitro Cc1cccc(Cn2c(=O)c3c(nc4n(CCCN5CCOCC5)c(C)c(C)n34)n(C)c2=O)c1 22409217 QDCDFNSRUDXDGC-UHFFFAOYSA-N 464.570 1.845 0 40 JDAB CN(CC(=O)N1CCOCC1)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23805849 UDDPQAWZJPSBHQ-UHFFFAOYSA-N 450.583 1.711 0 40 JDAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 23995538 JRZZCUBTTOITAQ-OAQYLSRUSA-N 477.558 1.650 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cc(S(=O)(=O)N3CCCC3)ccc1=O)n2CCC 32765068 BXHKKYRLQSSDAH-UHFFFAOYSA-N 490.586 1.091 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)C2CCCC2)c(=O)[nH]c1=O 35982610 WFJCRGJXFSEMBR-UHFFFAOYSA-N 496.612 1.653 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 36387035 CELCVACKSGGDTC-UHFFFAOYSA-N 452.514 1.131 0 40 JDAB O=C(Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O)N1CCN(c2ccc(F)cc2)CC1 49421711 HUTMQCZZVZDLNR-UHFFFAOYSA-N 474.489 1.703 0 40 JDAB CCSc1nnc(NC(=O)CN2CCN(c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)s1 56938885 OTYLMNRMIDATJM-OAHLLOKOSA-N 499.688 1.584 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N2[C@@H](c3ccco3)CC(=O)[C@@H](C)[C@@H]24)CC1 100785245 XOYYBFLPFJVFEL-ZBOAYYNUSA-N 483.521 1.381 0 40 JDAB Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@H]2CC(=O)NCc1cccc(Cl)c1 101720528 DAUBZOOJQHNQKK-KRWDZBQOSA-N 452.898 1.991 0 40 JDAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)CCC[C@H]1C 102213602 XPZWMJRAJFAMQJ-VCBZYWHSSA-N 456.536 1.944 0 40 JDAB Cc1ccccc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O 224257527 SPATVJYQRKIENW-UHFFFAOYSA-N 497.639 1.987 0 40 JDAB CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)Nc1nc(-c3ccc(F)cc3)cs1)C[C@@H]2O 257281098 ONPCWZUSQCHXNB-PXNSSMCTSA-N 468.576 1.749 0 40 JDAB Cc1c(C)[n+]([O-])c([C@@H](c2ccc(OCCc3ccccc3)cc2)C2C(=O)NC(=O)NC2=O)n1CCO 524734799 PODKQCXSCHWYPM-NRFANRHFSA-N 492.532 1.466 0 40 JDAB COc1cc([C@@H](CC(=O)NCc2noc([C@H]3CCC(=O)N3)n2)c2oc(C)cc(=O)c2O)ccc1O 604404601 FOKVDTPLRUZLPO-ZIAGYGMSSA-N 484.465 1.541 0 40 JDAB biogenic N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555973 HDLJPVSELXEMMM-NVQXNPDNSA-N 467.566 1.781 0 40 JDAB Cc1cccc2c1NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 2138011 FDQTYFHYFQDKAU-SDMYACPNSA-N 477.473 1.509 0 40 JDAB biogenic COc1ccc(CCn2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1OC 2334527 HLXVBERHWBXHAQ-UHFFFAOYSA-N 455.515 1.409 0 40 JDAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCCc4ccc(S(N)(=O)=O)cc4)cnc32)c(C)c1 3329295 QWKPPYURZVUSFE-UHFFFAOYSA-N 480.550 1.205 0 40 JDAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9056815 DNXREHOFPCJCMY-UHFFFAOYSA-N 476.540 1.120 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9245455 QCXSPCIOTXSCLT-FUHWJXTLSA-N 469.991 1.344 0 40 JDAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@H]1CCS(=O)(=O)C1 9390362 YCEPGCSEKROADO-HNNXBMFYSA-N 458.492 1.063 0 40 JDAB CCOc1ccccc1NC(=O)CN(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9545095 MDCIMVFKIBXGMO-UHFFFAOYSA-N 494.552 1.099 0 40 JDAB NC(=O)[C@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c2ccccc2O1 10239340 QTRAAWZSNMQXQA-FOIQADDNSA-N 480.546 1.947 0 40 JDAB CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCS(=O)(=O)C1 11336437 YYCGWQTURYQEGH-SFHVURJKSA-N 486.612 1.362 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CC1 13163665 WNTQTJHUZAIMAC-UHFFFAOYSA-N 450.451 1.296 0 40 JDAB COc1ccc(Cl)cc1C(=O)NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1 21454431 WKTACTTUUKWDHD-UHFFFAOYSA-N 483.710 1.899 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1C(C)(C)CC(=O)CC1(C)C 22240128 UWLSPCNWSFDIST-UHFFFAOYSA-N 464.515 1.392 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nc(-c2ccc(OC)cc2)no1 23846966 GLCALDSALMRSFS-UHFFFAOYSA-N 457.439 1.902 0 40 JDAB COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4)CN32)cc1 35442270 GLLNNGRDHVIGFK-XJUOHMSHSA-N 454.546 1.962 0 40 JDAB biogenic,in-vitro O=C(Nc1ccc(F)cc1F)N1CCN(c2nc(N3CCOCC3)nc(-n3ccnc3)n2)CC1 35598027 VFMCIETXAOVPAK-UHFFFAOYSA-N 471.472 1.526 0 40 JDAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945904 WQPDFQJJMWQSSH-OAQYLSRUSA-N 485.560 1.527 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C[C@@H]3CCCO3)cc2c1 57607865 LMGVPKKTKWRLJG-PMACEKPBSA-N 454.531 1.883 0 40 JDAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1)C=C2 95479452 NPAXHJAVHMHFHK-KRWDZBQOSA-N 474.539 1.562 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(OC)c(OC)c3)C(=O)[C@@H]21 101169940 HPBOGEUOANLHDI-WOJBJXKFSA-N 481.465 1.812 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@H](C)C[C@@H](C)C1 108875129 WFJHLFPRIGAVHV-OAGGEKHMSA-N 454.545 1.562 0 40 JDAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 225084861 RPIPAYNZXMAWIS-UHFFFAOYSA-N 463.537 1.035 0 40 JDAB COc1cc([C@@H](CC(=O)NCC(=O)NCc2ccco2)c2oc(C)cc(=O)c2O)ccc1O 524731935 PSKIDLVEJREAGC-MRXNPFEDSA-N 456.451 1.916 0 40 JDAB biogenic COc1ccc(OC)c(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1 3295679 NREFZJOCYGOYCA-CWTRNNRKSA-N 471.915 1.811 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCC(F)(F)F)n2N)c1 9128569 YTVDLRSGFQLEFS-UHFFFAOYSA-N 466.511 1.460 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 9223544 WWCQNHMREUKNMJ-QFIPXVFZSA-N 494.570 1.154 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)C1=O 9336877 ATJAYBOXCXZLIG-CLJLJLNGSA-N 489.532 1.745 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 9444225 UEDOYFOCQNPQFJ-UHFFFAOYSA-N 470.525 1.391 0 40 JDAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NC[C@@H]3CCCO3)c3ccccc32)CC1 9519891 MYYIIJRLUNEPIM-SFHVURJKSA-N 461.584 1.969 0 40 JDAB O=C(COc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9544564 URRMBWHWVVKFGR-SFHVURJKSA-N 464.565 1.658 0 40 JDAB C[C@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9544970 HJJDNFRVBKQGMI-INIZCTEOSA-N 475.523 1.008 0 40 JDAB COC(=O)C1=C(N)Oc2cc(C)n(CCN(C)C)c(=O)c2[C@]12C(=O)N(C(C)C)c1ccccc12 9742844 NHLOHTWVWIVTMS-VWLOTQADSA-N 466.538 1.495 0 40 JDAB CC(C)[C@@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O 9883156 FAIDJESGHSVVCW-UGSOOPFHSA-N 473.507 1.525 0 40 JDAB CCOCCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3cc(Br)ccc3OC)nnc12 10969953 LNHDYBOBKKLJDY-UHFFFAOYSA-N 463.292 1.546 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 12374395 NXAUOAATOLYGED-JOCHJYFZSA-N 499.520 1.933 0 40 JDAB COc1cc(OC)c([C@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1OC 12578308 USSBCMNBMZEMMI-INIZCTEOSA-N 463.921 1.416 0 40 JDAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12678896 GBKZFBPWEBINFO-MJGOQNOKSA-N 494.614 1.559 0 40 JDAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O 12773219 KYVZYUMNEURGAO-QFIPXVFZSA-N 451.508 1.886 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1 12802792 ZCEUGSXLXHLQFS-UHFFFAOYSA-N 450.605 1.210 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)N2CCc3ccccc3C2)CC1 12810444 WPJPPTRLVSJOBL-UHFFFAOYSA-N 479.580 1.067 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)NC(=O)N[C@@H]1CC 13031972 FDZICWHYZINVOD-QGZVFWFLSA-N 479.555 1.539 0 40 JDAB CCOc1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cc1OCC 19626299 KFWUQCRRYHKJHA-JXFKEZNVSA-N 464.496 1.399 0 40 JDAB CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1 20803152 GQBRYTAXRQPYSS-OAQYLSRUSA-N 479.585 1.078 0 40 JDAB Cc1ccc(OCC(=O)NCCNC(=O)c2nc(Cn3cc(Br)cn3)no2)c(C)c1 21454475 ZZCRKVHXMOAJLU-UHFFFAOYSA-N 477.319 1.619 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 22511139 BFSVLBWMTVAVMC-HXUWFJFHSA-N 495.579 1.645 0 40 JDAB CN1CCN(C2(CNC(=O)COc3ccc4nc5n(c(=O)c4c3)CCC5)CCCCC2)CC1 22935364 SESLJAJYFZOFHM-UHFFFAOYSA-N 453.587 1.788 0 40 JDAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)[C@@H]1c1ccc(OC)cc1 23184505 CVZBIPJEAKIQFQ-GMAHTHKFSA-N 492.642 1.870 0 40 JDAB COc1ccc(Cn2nnnc2SCC(=O)NCc2ccccc2CN2CCOCC2)cc1 24715294 YSCLOLMRAZAJQW-UHFFFAOYSA-N 468.583 1.971 0 40 JDAB Cc1ccc2c(c1)C(=O)N(CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)C2=O 25127539 NVJDIZRAEWBFRT-UHFFFAOYSA-N 469.542 1.759 0 40 JDAB CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)N(C)C)cc1 28817474 RJDPKTLYPWRMME-QFIPXVFZSA-N 489.642 1.506 0 40 JDAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32744470 AWLPJSUIUIAUSS-UHFFFAOYSA-N 487.534 1.106 0 40 JDAB O=C(C1=NO[C@@H](c2ccccc2)C1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 40156175 GHBDWJXPGYZBGJ-OAQYLSRUSA-N 485.566 1.269 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 57640470 IPFCNTDZTVWBTN-QGZVFWFLSA-N 484.513 1.030 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1 57851541 PUJPBDIHOQBSDZ-GOSISDBHSA-N 476.574 1.996 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)cc1 70036397 QRJVSLDCLPBSPD-VXKWHMMOSA-N 491.635 1.893 0 40 JDAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 102738332 RPXOVBBDURMQAI-HDICACEKSA-N 451.520 1.224 0 40 JDAB COCCN1C(=O)/C(=C(\C)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(=O)NC1=S 105209986 BKOQQABPWLDKRI-DTQAZKPQSA-N 452.558 1.047 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)c2ccccc2O1 222656491 KKJIAZREQLSSGZ-FQEVSTJZSA-N 462.524 1.967 0 40 JDAB CCc1nc2ccccc2n1CCC(=O)N1CCC[C@@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2 257214365 CLSQVLMMIOTDNU-RUZDIDTESA-N 465.554 1.773 0 40 JDAB C[C@@]1(O)CCN(C(=O)c2ccc(OCCN3CCCC3=O)cc2)C[C@H]1n1cnc2c(N)ncnc21 257312114 UMORFKSCTZRQKV-HOYKHHGWSA-N 479.541 1.248 0 40 JDAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H](C)O)CC3=O)cc2)cc1 408614462 CLUWLLLYIHBQEY-SJORKVTESA-N 455.511 1.953 0 40 JDAB Cc1cc(N2CC[C@](O)(CN(C)Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1 585269709 IOWDCPOUASTQCH-DEOSSOPVSA-N 455.559 1.096 0 40 JDAB Cc1noc(C)c1C(=O)N1CCN2CC(=O)Nc3cc(-c4cnn(C)c4)ccc3OC[C@@H]2C1 1772594795 YBZJSMKYFUXKJY-SFHVURJKSA-N 450.499 1.849 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(C(C)(C)C)n4)CO[C@H]23)cc1 5433897 PAJLFJLUNMVEDV-RAUXBKROSA-N 475.571 1.658 0 40 JDAB biogenic,in-vitro Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1ncccn1 6531086 NYQQSCMBAWOKFL-UHFFFAOYSA-N 464.555 1.332 0 40 JDAB Cn1c(=O)c2c(ncn2CCSc2nnc(N3CCCCC3)n2-c2ccccc2)n(C)c1=O 8709938 LLCKFZFTQDGNSL-UHFFFAOYSA-N 466.571 1.797 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(=O)[nH]c1=O 9125936 GIGXZFQVCVMGPR-UHFFFAOYSA-N 475.461 1.268 0 40 JDAB CCOCCCN1C(=O)C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 9172243 SQQGMEJNXFAHDE-UHFFFAOYSA-N 465.528 1.261 0 40 JDAB COc1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCOCC1 9284677 YFFWXYMQTXKRDM-UHFFFAOYSA-N 466.512 1.994 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC[C@@H]3CCCO3)CC2)cc1 9424464 VALFMGYMSWGOSW-FPOVZHCZSA-N 463.600 1.682 0 40 JDAB CCCCc1nc(SCC(=O)Nc2ccc(C(N)=O)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 9517433 FTCZYBQEXPMQCF-UHFFFAOYSA-N 456.528 1.200 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1C 9577524 ICQVOAYSHDQNNN-OAQYLSRUSA-N 475.567 1.216 0 40 JDAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(C(=O)C2CC2)CC1 9646644 RKZUWJJZKRFDCE-UHFFFAOYSA-N 471.535 1.953 0 40 JDAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9818929 YJSAOZBRNUKAIC-AWEZNQCLSA-N 494.624 1.923 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)CC1 12391413 SWSLGGBGVTUSDX-SNVBAGLBSA-N 479.324 1.843 0 40 JDAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12754495 BYTKGDFSGDFTFX-KRWDZBQOSA-N 470.555 1.776 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12774566 LGVAVASKPITUSK-GDBMZVCRSA-N 460.560 1.488 0 40 JDAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1C(=O)O 13121352 MVYTXHJUOIPUGH-UHFFFAOYSA-N 452.510 1.529 0 40 JDAB Cc1nnc(NC(=O)CSc2nc(-c3cccc(F)c3)nc3c2c(=O)n(C)c(=O)n3C)s1 17144266 YKCSULQLGPZHAT-UHFFFAOYSA-N 473.515 1.724 0 40 JDAB Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 20291440 PHUGGZNWYMIDTI-UHFFFAOYSA-N 481.384 1.923 0 40 JDAB CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1 20465896 AVHIAWLNSXLIDT-FUMNGEBKSA-N 484.475 1.765 0 40 JDAB biogenic,in-vitro COc1ccccc1N(CCC(N)=O)C(=O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1 23147650 WVUZMUCNDIHJPO-UHFFFAOYSA-N 456.518 1.937 0 40 JDAB CN(C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)[C@H]1CCS(=O)(=O)C1 25676262 LHVRMWGIJISWEL-INIZCTEOSA-N 466.537 1.518 0 40 JDAB CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)CC1 26111537 RAGVWTLWFKOOCF-UHFFFAOYSA-N 451.589 1.962 0 40 JDAB CC(=O)N[C@H]1[C@@H](n2nc(COc3ccccc3)n(-c3ccccc3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O 35590896 KNGDDQDQHVREQM-NBYDKTAJSA-N 486.550 1.098 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC(=O)NCc1ccco1 36405683 IEUWKVOPSMHGCA-UHFFFAOYSA-N 456.524 1.765 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1 64137084 DTLASVUMNJUMTB-PVSQZPHNSA-N 458.902 1.997 0 40 JDAB COCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100872912 BAKNWRMUMRTEQY-XDOYNYLZSA-N 481.552 1.764 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(N)=O)C2=O)o1 108123024 LXORLSUTHZHZEP-MLPAPPSSSA-N 463.830 1.685 0 40 JDAB CCCNS(=O)(=O)c1cc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)ccc1OC 222921301 WICGMFLKRPQNCT-UHFFFAOYSA-N 469.585 1.400 0 40 JDAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3cnn(C)c3)C[C@@H]1CO2 1772594553 LCXWTJRMSRFQTR-QGZVFWFLSA-N 486.554 1.398 0 40 JDAB COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1 887095 COXZEFWDDSRIIZ-UHFFFAOYSA-N 483.568 1.121 0 40 JDAB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1 3007301 JSSNHLLWUYDNFM-UHFFFAOYSA-N 476.580 1.788 0 40 JDAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1 3200948 ZKITWJXXYOJEFD-UHFFFAOYSA-N 461.496 1.106 0 40 JDAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1 3216145 UZVPNDJRVSCHQF-UHFFFAOYSA-N 451.495 1.948 0 40 JDAB COC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)CSC 4201058 IRUNYVZQQKTMMF-LPHOPBHVSA-N 466.560 1.219 0 40 JDAB biogenic,in-vitro Cn1c(=O)n([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)c(=O)c2ccccc21 8790999 NSZKUDGPRPEIEA-ICSRJNTNSA-N 452.511 1.182 0 40 JDAB biogenic CCOC(=O)c1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)o1 8816351 OHELZENLMXZRIQ-GOSISDBHSA-N 463.512 1.884 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc4n3CCCCC4)CC2)cc1 8937838 TZAYFDGXGHAMGL-UHFFFAOYSA-N 477.612 1.832 0 40 JDAB CN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)[C@@H]1CCS(=O)(=O)C1 9449921 KZHDTVRGDKGTCI-MRXNPFEDSA-N 490.921 1.943 0 40 JDAB CSCC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 9589282 YONFBFQLXTVVMQ-AWEZNQCLSA-N 477.495 1.794 0 40 JDAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 9613417 RINXRLTWMWXDNQ-UHFFFAOYSA-N 475.523 1.770 0 40 JDAB C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 10914185 RTFRGGABSQGPHP-ZDUSSCGKSA-N 458.496 1.286 0 40 JDAB NC(=O)c1c(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)sc2c1CCCC2 11539989 FTAQLQHLNYZUFY-UHFFFAOYSA-N 496.636 1.873 0 40 JDAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 12869975 YRNJGNOEGRMQMA-VVBPWWLESA-N 468.462 1.676 0 40 JDAB biogenic COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)c1 12882965 PQCVAJZVGMHMPE-QFIPXVFZSA-N 460.437 1.838 0 40 JDAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(C(N)=O)cc1 12985794 BCLOPLTYZZPXOM-HIFRSBDPSA-N 453.451 1.480 0 40 JDAB CCOC(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 13055817 OVEZXYQKANDLAG-KRWDZBQOSA-N 452.577 1.962 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O 14117826 BADCNLAZGVTASW-OAQYLSRUSA-N 459.480 1.267 0 40 JDAB O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14120067 AWCCXHAEWZGDDI-IBGZPJMESA-N 482.562 1.673 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N3CCCCC3)cc1)C2=O 14240131 MPIVVLLNSLQOQY-UZUQRXQVSA-N 476.599 1.978 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1OC 14255080 MGRIBACNMNIZQS-LJQANCHMSA-N 478.567 1.653 0 40 JDAB CN(C)c1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccccc4)N3C2)cc1 15707792 TUXJSCZHIUABFS-WWNPGLIZSA-N 463.582 1.520 0 40 JDAB biogenic,in-vitro CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321075 ITXRUQLLGKIPMF-WXRGLTTHSA-N 485.873 1.153 0 40 JDAB COc1ccc(CN2C(=O)C[C@@H](N3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1 18217991 JFSVKUJFHINTCE-HXUWFJFHSA-N 454.502 1.894 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 19796808 BNNYKKBWXPIXLC-UHFFFAOYSA-N 463.581 1.568 0 40 JDAB COc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 20533266 ZNOYOVAKNYNCLN-UHFFFAOYSA-N 452.515 1.096 0 40 JDAB CCOC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 22229343 GLOSLZBDMATYSU-UHFFFAOYSA-N 461.540 1.847 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC[C@@H]2CCCC[C@@H]2C1 35392937 HVTNNPSKCGBUPV-RBUKOAKNSA-N 463.600 1.803 0 40 JDAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945630 JDWGYFSAHAQSKV-NRFANRHFSA-N 485.560 1.527 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1 57414359 AWBLEXKAZWAXEA-NRFANRHFSA-N 469.586 1.664 0 40 JDAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 102990705 WWZNIRRWRFHNQZ-ROUUACIJSA-N 453.930 1.917 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 222892985 QEEXRZVCQLUGGS-UHFFFAOYSA-N 481.596 1.495 0 40 JDAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 224576683 SCHGWRKFQVLSRU-UHFFFAOYSA-N 473.595 1.611 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)s1 225681952 HRBYQHCRZGMRIH-UHFFFAOYSA-N 463.538 1.194 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O 260722569 QAIKBJRTFDAFJG-OAQYLSRUSA-N 461.584 1.017 0 40 JDAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc21 260886108 DWPDWOVVDQWIJI-HXUWFJFHSA-N 497.595 1.049 0 40 JDAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC 575426203 OMDDJYQBLOOWAB-GOSISDBHSA-N 475.633 1.563 0 40 JDAB COc1ccc(CN(C)[C@@H]2CN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@H]2O)cc1 585270453 XCNUWGVZXXZDAQ-JWQCQUIFSA-N 469.582 1.610 0 40 JDAB CN(C)S(=O)(=O)CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 604406370 SLOZFOGWELCZLY-OAQYLSRUSA-N 470.551 1.589 0 40 JDAB biogenic Cc1ccccc1OCC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2 643565439 FGFXNQZPGPAQDE-FCHUYYIVSA-N 482.577 1.846 0 40 JDAB O=C1NCCNC(=O)[C@]2(CC=CCOc3ccccc31)CCCN(CC(=O)N1CCCC1)C2 2037879238 HUYMKTJZTGETFR-RUZDIDTESA-N 454.571 1.576 0 40 JDAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1 2653586 XXRYCRDCAVBZMQ-UHFFFAOYSA-N 450.948 1.718 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8637036 DWFUJLNDNATWOD-CDJZJNNCSA-N 466.439 1.351 0 40 JDAB biogenic Cn1c(=O)c2c(ncn2CC(=O)OCc2cc(F)cc3c2O[C@@H](c2ccsc2)OC3)n(C)c1=O 9956574 YWHJINDEIIFKIJ-NRFANRHFSA-N 486.481 1.986 0 40 JDAB COc1ccc(C)cc1N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)CC1=O 12852577 VFPZVHMCQURRIV-MRXNPFEDSA-N 463.581 1.951 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC(=O)c1ccc2c(c1)OCO2 12908329 GVSYDSMPSBJVGU-UHFFFAOYSA-N 461.496 1.113 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1 13058573 FBRSBSYDEAXREG-UHFFFAOYSA-N 477.583 1.378 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1 13503085 YLYNIMCCOICYLP-IBGZPJMESA-N 463.531 1.428 0 40 JDAB CCOC(=O)c1sc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccccc1 14671379 VURNJRXBZDMFTA-UHFFFAOYSA-N 468.495 1.373 0 40 JDAB CCCCN(C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720827 YVHWBJJZMHWCCT-AWEZNQCLSA-N 455.515 1.593 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C)C(=O)O)CC2)C(C)C)cc1 15958379 GGSBIGVPZXFKJQ-QAPCUYQASA-N 453.561 1.126 0 40 JDAB O=CN1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCN(C=O)CC4)cc3)cc2)CC1 16401896 UWYQWYCEMNNMGL-UHFFFAOYSA-N 478.553 1.889 0 40 JDAB CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1 19961788 TVUOHBLCURCGGC-QHCPKHFHSA-N 463.582 1.727 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F 20492242 RTJYETQVIMKUMB-UHFFFAOYSA-N 478.546 1.512 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1 20503899 HJNPCLHADJJTGU-FDFHNCONSA-N 485.654 1.901 0 40 JDAB biogenic,in-vitro Cn1c(=O)c2c(ncn2CCOC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)n(C)c1=O 21590096 YJTBQMSGPQPXBU-UHFFFAOYSA-N 466.473 1.494 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(F)cc1 22799545 MJMNOHHVOXHQGH-JOCHJYFZSA-N 494.633 1.730 0 40 JDAB CCCCn1c(CN(C)[C@H]2CCS(=O)(=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 23873024 JSGLTZCMTUMHFS-KRWDZBQOSA-N 459.572 1.354 0 40 JDAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@H]2[C@@H]1C 30884041 XECZDQSVJXQCBA-CLIZRSMDSA-N 467.651 1.416 0 40 JDAB biogenic,in-vitro CCN(CCC(=O)N1CCN(c2ccccn2)CC1)CC(=O)Nc1ccc2c(c1)OCCO2 32776719 VMNQAHGQIGBMNU-UHFFFAOYSA-N 453.543 1.852 0 40 JDAB CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 32814309 AUGNMYVSXUWJAK-QFIPXVFZSA-N 497.537 1.869 0 40 JDAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCOC)nnc12 33292159 ZEGOIJBXOXIMDL-CQSZACIVSA-N 460.560 1.204 0 40 JDAB C[C@]1(Cn2ccnn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O 36411089 PHGXFQIAGFMIHJ-NWSQWKLXSA-N 466.519 1.725 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 39995758 SFEGKMDXEHTHBE-ROUUACIJSA-N 475.567 1.643 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414802 DHJHEWGKIVCYCN-OAQYLSRUSA-N 468.510 1.917 0 40 JDAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(C(=O)c4ccco4)CC3)=C2C(=O)OC)cc1 57415442 LLMXWCPCRLYITC-NRFANRHFSA-N 468.510 1.917 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)C1 58245043 ZMTKNCAQQHGEDC-HXUWFJFHSA-N 453.539 1.759 0 40 JDAB Cc1nc(S(=O)(=O)N2CCC(C(=O)N3CCCN(Cc4ccccc4)CC3)CC2)cn1C 58265910 RXGTZUPPBVYLPQ-UHFFFAOYSA-N 459.616 1.864 0 40 JDAB CNS(=O)(=O)CCc1ccc2c(c1)c(C1CCN(C)CC1)cn2CCS(=O)(=O)NC 77303343 IFLHJTWEUSQXKY-UHFFFAOYSA-N 456.634 1.091 0 40 JDAB in-vitro O=C(O)[C@H]1O[C@@H](NCC[C@@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 77311940 GXZQMXPRYAFVRG-UPQMVPBKSA-N 471.428 1.697 0 40 JDAB in-man O=S(=O)(NC[C@@]1(O)CCc2ccccc2C1)c1ccc(N2CCCCS2(=O)=O)cc1 90611575 MKZVJWOFHWXXCR-OAQYLSRUSA-N 450.582 1.815 0 40 JDAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 96316699 KNTDHNZLVXNITM-HUUCEWRRSA-N 457.474 1.920 0 40 JDAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(N)C(=O)[C@H]23)ccc1O 245319032 ZBGVOWQPHBZBJO-PWSORCRGSA-N 459.549 1.888 0 40 JDAB CC(=O)N[C@@]12C[C@H]3C[C@@H](C1)C[C@@](C(=O)OCC(=O)Nc1ccc4c(c1)n(C)c(=O)n4C)(C3)C2 247652360 NTUILWBKCUVAOR-UYOJPKATSA-N 454.527 1.834 0 40 JDAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCNCC4)C[C@@H]13)O2 253400626 LLSZVAQLHXXHFO-ONTIZHBOSA-N 454.571 1.177 0 40 JDAB CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1 6073877 KBVJXIUSKWAASH-UFYCRDLUSA-N 452.460 1.049 0 40 JDAB CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)COCC(=O)O)[C@H]2C(=O)N3)cc1 8296555 YQYIHUMZRUFHHG-RXVVDRJESA-N 469.519 1.828 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)NCCC(=O)N2CCOCC2)cc1N(C)S(=O)(=O)c1ccccc1 8754054 NIWRDPRAZGLJQW-UHFFFAOYSA-N 497.595 1.048 0 40 JDAB O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 8790443 VIKKRIPDMMYURS-HVXFUGBPSA-N 497.891 1.854 0 40 JDAB biogenic COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)c1 9509026 DLMZPLGLLKQNJQ-UHFFFAOYSA-N 488.610 1.649 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 9647756 VHPDBQWJWJCPTP-UHFFFAOYSA-N 466.585 1.738 0 40 JDAB CCCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21 9714647 DMLFCUMOHJZKLX-UHFFFAOYSA-N 492.583 1.226 0 40 JDAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3N3CCOCC3)cc2)C1=O 11858246 PMROWZICNODCOM-OAHLLOKOSA-N 465.553 1.637 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2c(F)c(F)c3c(c2F)N(CCOC)CCS3(=O)=O)CC1 12324871 HUCHVJJIDUTCSJ-UHFFFAOYSA-N 479.477 1.258 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12683876 FDJRFBMRNADSFY-JOCHJYFZSA-N 484.622 1.690 0 40 JDAB C[C@H](NC(=O)Cn1c(=O)c(N2CCOCC2)nc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCO2 12727785 ZWSXSPFTXISIBD-HNNXBMFYSA-N 494.504 1.610 0 40 JDAB CNC(=O)[C@H]1Cc2ccccc2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12765054 CTPFGJHQBJGLEP-XMMPIXPASA-N 496.633 1.181 0 40 JDAB Cc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(=O)[nH]1 12790686 ZNCRSBTWKPVIAS-UHFFFAOYSA-N 488.488 1.751 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3Br)CC2)cc1C(N)=O 12851447 PAXWRNXCOUCAAS-UHFFFAOYSA-N 473.324 1.172 0 40 JDAB C[C@H](c1ccc(F)cc1)N(C)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12938397 WCWOVMJBCIJTHL-CQSZACIVSA-N 450.536 1.883 0 40 JDAB O=C1Nc2ccccc2O[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12975463 CIZASELTPQYEDG-HXUWFJFHSA-N 473.507 1.081 0 40 JDAB C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13117195 HVVAJHGWNJWJAT-AWEZNQCLSA-N 490.567 1.508 0 40 JDAB NC(=O)c1ccsc1NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13117647 CUKMCHLDPGVPPP-UHFFFAOYSA-N 472.958 1.807 0 40 JDAB COc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13150935 HHNYUJMOJUKBFD-KRWDZBQOSA-N 495.985 1.955 0 40 JDAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13496035 GKRGOANIXWGJLR-HXUWFJFHSA-N 472.546 1.812 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccc(OC)cc1 13509185 CIBXOYMHOJNZAF-QHCPKHFHSA-N 483.525 1.336 0 40 JDAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)(C)CO)c(=O)c2cc3c(cc21)OCO3 13628475 REOANALUBRMCJE-IBGZPJMESA-N 479.533 1.978 0 40 JDAB C[C@@H](O)[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15969303 DZSFDEYHFSBIKV-HBTNLNDMSA-N 469.881 1.370 0 40 JDAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1 16108697 WSFKHHCAVXDWID-MRXNPFEDSA-N 466.581 1.910 0 40 JDAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)C1 16113365 LOODBELPDDEKOM-HZPDHXFCSA-N 499.545 1.884 0 40 JDAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CN1Cc1ccccc1 18013107 PSPNRWPKMCSFJZ-FQEVSTJZSA-N 499.589 1.730 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)C1 18100879 UWSLZXJORLDWEE-OAHLLOKOSA-N 459.528 1.587 0 40 JDAB CN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1 20081172 ZRZOPSKFYFPAPL-QHCPKHFHSA-N 473.537 1.671 0 40 JDAB COc1ccc(-n2c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(O)n(C)c2=O)cc1 20757124 XMFYDDSHBFBMGS-IBGZPJMESA-N 467.478 1.565 0 40 JDAB biogenic CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)n3c(C)cccc3n2)cc1 21108495 BZAFOOBKBWCAHW-UHFFFAOYSA-N 458.496 1.373 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)CC1)Nc1cccc(F)c1 22919447 DCHMEICYGWFHSG-QFIPXVFZSA-N 494.633 1.730 0 40 JDAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 23078981 GZWUCENDJUEETO-UHFFFAOYSA-N 472.567 1.994 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 23138377 GAMMGXJYLTXDEZ-UHFFFAOYSA-N 477.608 1.572 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccc(N2CCCC2=O)cc1 32781148 KGZWGLLGTCNCKD-MRXNPFEDSA-N 473.551 1.958 0 40 JDAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 33785575 FDAKJDJSCMDVPB-UHFFFAOYSA-N 487.611 1.783 0 40 JDAB O=C1NC[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)N2C[C@@H](NCc3ccccc3)C[C@@H]12 35442277 RVJSDDWQHYUGFJ-CAOCKLPOSA-N 461.610 1.847 0 40 JDAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)CCn3c(=O)oc4ccccc43)CC2)cc1 48354356 OHLQNVYPTKXKKW-UHFFFAOYSA-N 479.580 1.676 0 40 JDAB CC(C)(Oc1ccc([C@@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 77292504 UJNGWDHZBYRDRO-WKOMVXTHSA-N 496.896 1.015 0 40 JDAB in-vitro O=S(=O)(NCC[C@H](O)c1ccc2c(c1)OCO2)c1ccc(N2CCCCS2(=O)=O)cc1 90612653 SOYXJLZLWXBDGE-SFHVURJKSA-N 468.553 1.747 0 40 JDAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@@H]3C2=O)cc1OC 101169900 WVHNGSMLXSKIQV-PMACEKPBSA-N 467.438 1.407 0 40 JDAB COCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222705459 FLDTYJURPJIXCS-IBGZPJMESA-N 461.584 1.628 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225201004 ZDLWSZBFVRDBCI-MRXNPFEDSA-N 461.540 1.387 0 40 JDAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCCN3CCOCC3)c2)C1 257275916 NRNJEMKUYRRLEL-RUZDIDTESA-N 452.555 1.713 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1OC 260749260 UMKQXECHGFCGOQ-AWEZNQCLSA-N 469.589 1.440 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1 408713706 OYIVTPOZGFYWRO-CYBMUJFWSA-N 471.532 1.521 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)s1 2798285 JKSGJOGGZPWNTE-YOEHRIQHSA-N 462.578 1.920 0 40 JDAB COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1 6973595 QRHPZQYEVQGFQO-UHFFFAOYSA-N 483.506 1.525 0 40 JDAB CN(C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)[C@H]1CCS(=O)(=O)C1 9217159 SMEZLLLKCHFERD-HNNXBMFYSA-N 452.510 1.475 0 40 JDAB O=C(NCCc1cccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9470650 INWWZXZINVGEFS-UHFFFAOYSA-N 465.597 1.578 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1C 9508209 JIQWJWWAHBIXLO-UHFFFAOYSA-N 465.597 1.700 0 40 JDAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9576321 LGHKQIASISMYQM-IBGZPJMESA-N 483.949 1.691 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)ccc1F 9577934 KXEZRGLKYXBZDT-FQEVSTJZSA-N 463.531 1.612 0 40 JDAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)[nH]c3=O)nc3ccccc3c2=O)c(C)c1 9588761 ZSTQELYSDRFWCR-UHFFFAOYSA-N 463.519 1.947 0 40 JDAB Cn1nc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)ccc1=O 9596355 IABUUXDYDXJCMR-UHFFFAOYSA-N 464.853 1.599 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c(cnn4-c4ccccc4)c3=O)CC2)cc1 9618760 XJHHOEDDNSTFMC-UHFFFAOYSA-N 492.561 1.424 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O)[C@@H]1CCS(=O)(=O)C1 9780070 YHUYFEHKVPVRHH-ZHRRBRCNSA-N 461.540 1.872 0 40 JDAB Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)c(C)n23)n(C)c1=O 10233687 VDOPMEIHZXYTBP-UHFFFAOYSA-N 492.561 1.760 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O 10276597 YWFBMKDHTKXYHX-WNSKOXEYSA-N 453.451 1.181 0 40 JDAB Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 12542527 CMGFDDXGFNPZES-UHFFFAOYSA-N 475.567 1.870 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)cc1S(=O)(=O)N1CCOCC1 12567445 YCNIXFUWYLOWHK-OAQYLSRUSA-N 476.511 1.015 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1C(N)=O 12867483 YSNDMKICLAVJQE-UHFFFAOYSA-N 455.334 1.033 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 14161704 XRXKYLALTBQZCW-GAJHUEQPSA-N 492.598 1.419 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 15959102 LMJXVWGYBDCADS-LIYOMKHYSA-N 476.533 1.498 0 40 JDAB biogenic Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969930 JLRMLSBSAUWVEO-PTNLABRWSA-N 460.534 1.532 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1C 16755373 MMGODGLHFMUVFR-MRXNPFEDSA-N 459.524 1.889 0 40 JDAB COc1ccc(CCNC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1 18524915 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PBWDVZVUQQBTEV-UHFFFAOYSA-N 467.975 1.992 0 40 JDAB Cc1nn(C)cc1CCC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2 643565670 GQBHKWBEJRTONU-FCHUYYIVSA-N 484.597 1.133 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@H]3[C@@H]2C1=O 2385874 HQPLKQQTDSVABX-CMOCDZPBSA-N 487.468 1.995 0 40 JDAB CSc1ccc(CN(C)CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 2657247 VKUJZLPQDCZCOO-UHFFFAOYSA-N 453.568 1.984 0 40 JDAB NC(=O)c1cc(NC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(N)=O)c1 9126580 DPFBUPPLLORUFF-UHFFFAOYSA-N 458.418 1.210 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CCCC1 9257217 YUZWZOCUDCXHFH-UHFFFAOYSA-N 496.615 1.939 0 40 JDAB Cc1ccc(CSc2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1 9491642 FRKSNSDAPQCJEV-UHFFFAOYSA-N 457.541 1.525 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1 9545761 XYJLBTPXMYZNNA-UHFFFAOYSA-N 477.477 1.422 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)ccc1F 9577937 UPTBHXVZLGLBQY-HXUWFJFHSA-N 481.521 1.485 0 40 JDAB CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O 9783119 KRFIUPSEABOTOU-UHFFFAOYSA-N 484.586 1.963 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccccc1 9806080 AGXABQKHKKOGTR-GOSISDBHSA-N 454.552 1.796 0 40 JDAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)CC1 10386002 IFGSHCXBLYVACK-INIZCTEOSA-N 461.950 1.763 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)N(C)C 11998018 DGCJUJRPQAKTSX-GOEBONIOSA-N 455.558 1.482 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O 12749427 VJVZGHJNJWQIDV-QFIPXVFZSA-N 474.514 1.126 0 40 JDAB COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19973177 AMGBNDIEQUVLOV-JOCHJYFZSA-N 491.552 1.918 0 40 JDAB COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3[S@@](=O)C2(C)C)cc1 21999807 HSSBYPUKMZQQKS-VJBVDEEZSA-N 470.547 1.544 0 40 JDAB in-vitro CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(OC)cc1 22753365 DLHNEOCEQYFWET-XZOQPEGZSA-N 494.548 1.948 0 40 JDAB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CCN(CC(=O)NC3CC3)CC2)C1=O 22796797 KZOSHOYCTGTCJL-FQEVSTJZSA-N 454.358 1.614 0 40 JDAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)s1 23141864 CIINITIFHBJHQJ-UHFFFAOYSA-N 465.557 1.084 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ccc(S(=O)(=O)N2CCCC2)cn1 23873444 ZXHZJXXSYGBVMD-KRWDZBQOSA-N 467.617 1.675 0 40 JDAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCOCC2)cc1 24529365 MZEMUJIAKDDAGE-FGZHOGPDSA-N 498.605 1.798 0 40 JDAB COc1cc2nc(CN3CCOCC3)n([C@H](C)C(=O)Nc3cc(C)on3)c(=O)c2cc1OC 24602072 NTZBWOHEAOSVAB-CQSZACIVSA-N 457.487 1.742 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 28616226 HLCCEFWESNCEQK-QGZVFWFLSA-N 493.607 1.514 0 40 JDAB C[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)NC(=O)CO2 33119120 IVXBKOWBMMIRSG-SCLBCKFNSA-N 485.518 1.294 0 40 JDAB O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ncccn4)CC3)c[nH]c2c1 36359072 KBFRBHBOGLDBFA-FQEVSTJZSA-N 452.471 1.709 0 40 JDAB CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1 36359416 XTWZMKRAVNDBQB-HXUWFJFHSA-N 495.374 1.710 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C 36384824 PWKIHWXBAHPELW-LRDDRELGSA-N 485.946 1.555 0 40 JDAB Cc1nc(C)c2nc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 71404939 FCHFBNFJWTVVAV-QGZVFWFLSA-N 452.471 1.721 0 40 JDAB C/C=C/c1cc2n(c1)C(=O)c1cc(O[C@@H]3O[C@H](C)[C@@H](NC)[C@@](C)(O)[C@@H]3O)c(C)c(O)c1N[C@H]2O 135940743 NRGCXZURXQZUDC-QQRYIEEPSA-N 473.526 1.464 0 40 JDAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)C1 257237297 HFWVQTWBIQUALT-HSZRJFAPSA-N 456.568 1.932 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)CC[C@@H]2O)CC1 257283779 OZVAZUCZMQXLFB-ROUUACIJSA-N 453.465 1.711 0 40 JDAB CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 1355402 CTFMESNWGCYFPM-QFIPXVFZSA-N 461.570 1.754 0 40 JDAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3cc(Br)cn3)C2)cnn1C 2732754 WAPWQKPPEMJFEX-CQSZACIVSA-N 473.397 1.295 0 40 JDAB CCSc1nnc(NC(=O)CSc2nc(CC)nc3c2c(=O)n(C)c(=O)n3C)s1 6559569 KYCGQQJKEGYMGL-UHFFFAOYSA-N 453.575 1.284 0 40 JDAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c(C)c1 8593872 MFEYIKAXJXWQEZ-UHFFFAOYSA-N 463.450 1.887 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 8992147 BZDCIORLSHSHTB-RBUKOAKNSA-N 468.514 1.022 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9056882 FOSCICJHLZPDFF-HOYKHHGWSA-N 499.545 1.445 0 40 JDAB Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 9438619 DGWCGOQUPAQXBH-UHFFFAOYSA-N 476.507 1.218 0 40 JDAB CCN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9591006 QQHAWLQBCJQAPC-UHFFFAOYSA-N 498.594 1.346 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccccc1OC 10157514 HSDOEYWFFOZTEN-OALUTQOASA-N 454.483 1.452 0 40 JDAB CCCc1nc(SCC(=O)Nc2cc(OC)ccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1 11758095 VACDCTWZRYSVEQ-UHFFFAOYSA-N 459.528 1.728 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12530180 LLIHSJRXACCTKR-UHFFFAOYSA-N 499.636 1.735 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 12567619 KCBJBRDLTIBIQF-QGZVFWFLSA-N 486.598 1.218 0 40 JDAB COc1ccc(C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1S(=O)(=O)NC1CC1 12789158 PMZJJFNZVSIBFZ-NRFANRHFSA-N 474.535 1.893 0 40 JDAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nn(C)cc32)cc(OC)c1OC 13359428 AYESBEQGIHTZJR-UHFFFAOYSA-N 479.493 1.610 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 13691713 UQRFHQQZBKEPHS-GFCCVEGCSA-N 468.509 1.580 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2-c2ccc(O)cc2)C1=O 14124561 SQMBWTRURHDVBW-OAQYLSRUSA-N 467.511 1.435 0 40 JDAB Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2sccc2c1=O 15913549 CUILQKOXLYKIJG-UHFFFAOYSA-N 480.593 1.747 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc1)CC2 15977157 MKDNPURFDMCBNM-SFHVURJKSA-N 494.591 1.368 0 40 JDAB CCN(CC)C(=O)CN1CCN(C(=O)c2cn(CC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16839129 NHDNBATZVMYRFO-UHFFFAOYSA-N 464.570 1.785 0 40 JDAB CN(C(=O)COC(=O)/C=C/c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21978372 XPQFDCJBLZDFCM-FMIVXFBMSA-N 452.442 1.526 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 22920115 SKXLLMKIPIHTCQ-NRFANRHFSA-N 484.622 1.402 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 22928428 NKLLQUZRJQZBPV-UHFFFAOYSA-N 454.483 1.652 0 40 JDAB COc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)N4CCOCC4)CC3)[C@@H](c3ccco3)C2)cc1 22932067 GMDKLGRFVBAGLP-HSZRJFAPSA-N 495.580 1.442 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C 25423259 IEKQCKOGXXQDCH-UHFFFAOYSA-N 493.538 1.659 0 40 JDAB Cc1cc(Sc2nc(N(C)C)nc(N3CCOCC3)n2)nc(SC(=S)N(C)C)n1 26895501 BGAYXMMVSMJNHK-UHFFFAOYSA-N 452.635 1.962 0 40 JDAB O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(C(=O)c2ccco2)CC1 32744518 XMBVLCJIBVODGF-UHFFFAOYSA-N 462.524 1.896 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccn(C)c3)CC2)c1 32903777 NDAXPIHAIDHPSN-UHFFFAOYSA-N 454.574 1.315 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(-c3ccccc3)cc2)c(=O)n1CC(=O)N1CCOCC1 33574685 BJEMNUUOJDZNSL-BZWYMNINSA-N 478.570 1.608 0 40 JDAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 36389655 AAOPEYMBRQGWDY-DEOSSOPVSA-N 496.633 1.311 0 40 JDAB O=C1CCCN1c1ccc(Cn2nc3c(S(=O)(=O)N4CCCCC4)cccn3c2=O)cc1 49006281 PZKYAEVCTCWOQE-UHFFFAOYSA-N 455.540 1.846 0 40 JDAB Cn1cc(/C=C/C(=O)OCC(=O)/N=c2/sccn2Cc2ccccc2Cl)c(=O)n(C)c1=O 104825941 YRJMDQXUZIECNI-LUGJDLDZSA-N 474.926 1.333 0 40 JDAB CC(C)(C)OC[C@@H](O)CN1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 239808020 KEPYEVLMQPDNHZ-SFHVURJKSA-N 453.539 1.756 0 40 JDAB Cc1cn([C@@H]2CN(C(=O)c3ccc4[nH]c(C(F)(F)F)nc4c3)CC[C@@]2(C)O)c(O)nc1=O 257341042 ZIPPVNNQBILLCB-AUUYWEPGSA-N 451.405 1.991 0 40 JDAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1OC 408616774 BXBLVLXWNWRPFK-UHFFFAOYSA-N 463.556 1.591 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCC(=O)N3CCCC3)[C@H]21 604405195 MTAUSLOVNSRGMF-QHCPKHFHSA-N 478.505 1.557 0 40 JDAB biogenic Cn1cnc(C(=O)N2CCC3(CCCCOc4ccccc4C(=O)NCCNC3=O)CC2)c1 1615526465 KQHFPXYVJUFXNF-UHFFFAOYSA-N 453.543 1.751 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc(-n4cnnn4)cc3)CC2=O)cc1 9223269 SYTCLZFKTJTVIC-INIZCTEOSA-N 483.554 1.684 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9740524 VMAQOYFUNYTSNY-UHFFFAOYSA-N 499.636 1.735 0 40 JDAB O=C(NC[C@H]1O[C@@H](Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)[C@H](O)[C@@H]1O)c1ccco1 12603479 NZDWZPUFQZFDFU-HDEZJCGLSA-N 469.372 1.690 0 40 JDAB biogenic,in-vitro C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCOCC2)cc1 12638935 AZMCGVZAZQXOKC-CVEARBPZSA-N 479.530 1.900 0 40 JDAB C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12865210 IMSLYLYFBKDEEF-QAPCUYQASA-N 451.545 1.508 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2cc(C)ccc2C)c(N)n(Cc2ccccc2)c1=O 13057716 DMDLSUHCIJCPJE-UHFFFAOYSA-N 479.489 1.470 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 13101504 UZUVGIXBZSXPHU-UHFFFAOYSA-N 488.488 1.192 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnc3n2CCCCC3)c(N)n(Cc2ccccc2)c1=O 13150131 AFOGSNAESHFMPY-UHFFFAOYSA-N 454.556 1.953 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1 13597989 WLWBRKHXXUQAMW-UHFFFAOYSA-N 458.496 1.749 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(Br)cc3)C2=O)cc1 15052325 SDEVUFIXHDPRPB-DHDCSXOGSA-N 479.312 1.628 0 40 JDAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16020627 YGEMHOQQZJCGIN-YQYRJILISA-N 454.433 1.151 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccccc1Br 22228873 NNNFVVIENPSIMW-UHFFFAOYSA-N 482.356 1.725 0 40 JDAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cccc(OC)c3O)c(=O)n12 22357475 DJUPRGIZJFQBAK-YYCVLDLSSA-N 452.488 1.573 0 40 JDAB CN1C(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C(=O)C12CCCCC2 23269104 HIWUNKBPGKEOEO-UHFFFAOYSA-N 498.989 1.896 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 24072948 OGKOCHZSOGKKAN-GOSISDBHSA-N 480.612 1.572 0 40 JDAB Cc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nc1O 32911225 HVQFYXGHAVKQJR-UHFFFAOYSA-N 459.937 1.291 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 35388251 SURWOLKHWBBUEH-NRFANRHFSA-N 492.623 1.004 0 40 JDAB COc1ccc(NC(=O)COC(=O)c2scnc2Cl)cc1S(=O)(=O)N1CCOCC1 40150409 MXRGRWPXXKOGGW-UHFFFAOYSA-N 475.932 1.622 0 40 JDAB CC(C)(Oc1ccc([C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O 44963337 MYNDGFQJJNDCJU-SPGUCQGKSA-N 496.896 1.580 0 40 JDAB in-vitro COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(C(=O)Cc3c(C)noc3C)CC2)C(C)C)cc1 71185505 MVZWPZPPSCMNEH-QFIPXVFZSA-N 492.598 1.516 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C 104806524 PBPQJNFJMVQFSY-FMKPAKJESA-N 467.544 1.649 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1OC 224552012 GTPMYEUGOIVOOK-UHFFFAOYSA-N 460.512 1.999 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)s1 224944340 UAVCXLGJBPQAHJ-GFCCVEGCSA-N 458.543 1.359 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCN1C(=O)NC(C)(C)C1=O 257213661 CIOWZESKHABPRG-DEOSSOPVSA-N 468.558 1.530 0 40 JDAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccccc1N1CCOCC1 257257434 KPOAWDVKYFTKHC-QHCPKHFHSA-N 451.571 1.394 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2nc(C)n[nH]2)C1 260728487 BTHBNDBAQFNURL-HNNXBMFYSA-N 453.590 1.739 0 40 JDAB COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N[C@@H](CO)c3ccccc3)C2=O)cc1OC 504566985 QFNSRFPXSTUJCU-MOPGFXCFSA-N 455.511 1.797 0 40 JDAB biogenic CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(O)c3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242124 IDOXUXLTGDWZNA-FUDKSRODSA-N 479.581 1.684 0 40 JDAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)ccc23)cc1 8764754 ZKAIELXGYJZEOU-RTBURBONSA-N 459.476 1.122 0 40 JDAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2C[C@H](O)COc1ccccc1 8996315 LNHVDRKRYQRZJE-IBGZPJMESA-N 476.537 1.190 0 40 JDAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9378601 QSIDVXLSXBMYPA-UHFFFAOYSA-N 485.522 1.935 0 40 JDAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3 9410734 VBMQAIDCTYNDRQ-IBGZPJMESA-N 465.506 1.590 0 40 JDAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9457086 JTSOQUCUQKSEDQ-UHFFFAOYSA-N 471.457 1.836 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 9510766 LNRISHXFLORZIY-UHFFFAOYSA-N 475.479 1.023 0 40 JDAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9638473 HVWYFKGYMKEGFG-LBPRGKRZSA-N 496.636 1.871 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(OC)cc2OC)n2nnnc2N1 10232187 KSQSFJODYYVUBH-GOSISDBHSA-N 466.410 1.923 0 40 JDAB Cc1c(C)c2ccc(OCC(=O)NCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)cc2oc1=O 11867024 WXQMVDVSDYDVFE-DWXRJYCRSA-N 499.564 1.175 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCC(C(N)=O)CC4)CC3)CC2=O)cc1 12321454 HDVFXXBFMSHOHZ-SFHVURJKSA-N 456.543 1.011 0 40 JDAB COc1ccc(N2C(=O)C[C@@H](Nc3cc(S(=O)(=O)N(C)C)ccc3OC)C2=O)c(OC)c1 12595097 ZJEBAJMNKMJDJT-MRXNPFEDSA-N 463.512 1.707 0 40 JDAB COc1ccc(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1S(=O)(=O)NC1CC1 12789153 PMZJJFNZVSIBFZ-OAQYLSRUSA-N 474.535 1.893 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O 12996376 IXPRAAUVXXPSKS-UHFFFAOYSA-N 477.587 1.579 0 40 JDAB CN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13062893 RZKAXUDSWIGPAX-LJQANCHMSA-N 491.548 1.738 0 40 JDAB C[C@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)N1CCN(C(=O)c2ccco2)CC1 13130693 MWMMOIWRJJXOLL-CABCVRRESA-N 453.451 1.180 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCn1nc(-c2cccs2)oc1=O 14068646 DNRTZJSFAKXKRI-HNNXBMFYSA-N 479.584 1.786 0 40 JDAB C[C@@H](NC(=O)CNC(=O)CNS(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1 14113693 YGSFZLHCDIJHJU-CQSZACIVSA-N 468.373 1.862 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 14117806 KMZXTJBLRTYSTH-QFIPXVFZSA-N 488.522 1.114 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010204 BDRYVDPONKBAAI-VGHKVXAASA-N 470.888 1.584 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@H]1CCS(=O)(=O)C1 16047231 IWGQCJMJULZCNE-QFBILLFUSA-N 460.556 1.303 0 40 JDAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NCc1ccc2c(c1)OCO2 17179645 HTHQXGLRQNARRJ-OAHLLOKOSA-N 478.596 1.543 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N3)C1 19821451 AMPVPEASQCUYCR-SWLSCSKDSA-N 457.462 1.753 0 40 JDAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCO2 21332602 IRRVNYIKJYPOHI-CQSZACIVSA-N 492.506 1.468 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H](NCCN1CCOCC1)c1ccccc1 22920421 CVWOJXSYTSMZDL-QHCPKHFHSA-N 488.610 1.309 0 40 JDAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 23254041 WKDJJUBPLXCEHT-ROUUACIJSA-N 496.564 1.471 0 40 JDAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 25323581 PAIRLGRYPYKEDX-UHFFFAOYSA-N 486.594 1.997 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc(O)c3ccccc3n2)c(=O)[nH]c1=O 32666514 WQKNEGCXNNDDRC-UHFFFAOYSA-N 474.543 1.339 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)NC[C@@H]3COc4ccccc4O3)n2N)cc1OC 32672120 DAQMSPAQRZUSLM-CQSZACIVSA-N 457.512 1.724 0 40 JDAB COc1c2c(c(S(=O)(=O)N3CCN(CCc4ccncc4)CC3)c3c1OCO3)CCN(C)C2 40312572 ZXOWDLBXORRJLL-UHFFFAOYSA-N 474.583 1.356 0 40 JDAB biogenic COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=O)n(Cc3ccccc3)c1=O)N(C(C)=O)CC2 100758936 KDXUQNKGABCJBX-NRFANRHFSA-N 451.479 1.802 0 40 JDAB biogenic CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223221995 COWREJOIZKJNRI-HXUWFJFHSA-N 464.563 1.992 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 224210640 PTIKOSCYJOIQLB-INIZCTEOSA-N 499.611 1.295 0 40 JDAB CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1NC(C)=O 224269849 XSDZKRDLNILCFU-UHFFFAOYSA-N 487.625 1.975 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225810856 QSVACAABAFTRSS-UHFFFAOYSA-N 486.015 1.941 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)OC[C@@H]1n1cnc2c(N)ncnc21 257307096 SXERMRXSIZJRSU-SBUREZEXSA-N 496.524 1.259 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCN2CCOCC2)C1 408589407 FLLGXSPSCUWDJN-MRXNPFEDSA-N 459.996 1.588 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3F)CC2)cc1OC 409393110 VKCNGEOAFNXFHY-OAHLLOKOSA-N 451.520 1.859 0 40 JDAB CC(=O)N1CCc2c(sc(/N=c3\oc4c(C)ncc(CO)c4cc3C(N)=S)c2C(N)=O)C1 1889229193 VKHFOIPYNXHULH-QQTULTPQSA-N 471.564 1.560 0 40 JDAB C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3445436 HGZQLRJCEBZCFS-OAHLLOKOSA-N 474.568 1.803 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4cccc(N(C)C)c4)CO[C@H]23)cc1 4147692 YQERZHUKFGTKEC-UWHLTILDSA-N 486.554 1.526 0 40 JDAB biogenic,in-vitro Cc1cc(C)n2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1 8621890 VXCTWWPHEYIJPU-UHFFFAOYSA-N 462.557 1.493 0 40 JDAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccc2)CC1 8723662 RKVUMFISNNOYPK-UHFFFAOYSA-N 460.575 1.871 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 8860850 UMMGZQGFKIFQMW-CHWSQXEVSA-N 450.542 1.903 0 40 JDAB Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1S(=O)(=O)N(C)C 8883090 LOHPOQLGWZUPJY-UHFFFAOYSA-N 497.643 1.954 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 9463239 ICRQXMDVGREWSK-UHFFFAOYSA-N 468.557 1.155 0 40 JDAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@H]32)cc1OC 9675765 JXGSUDBNKZZBPJ-UXHICEINSA-N 469.454 1.653 0 40 JDAB COc1ccc(OC)c(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)c1 9713453 LCCSNWSJKVSZBQ-UHFFFAOYSA-N 474.477 1.308 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc(OC)cc1OC 10157510 RJOPRUHMLBIXOR-NHCUHLMSSA-N 467.526 1.627 0 40 JDAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(OC)c(S(N)(=O)=O)c1 12507983 IPMQJZXVUUXTLT-UHFFFAOYSA-N 479.330 1.693 0 40 JDAB O=c1n(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)nc2ccccn12 12885920 NZMLSURRQACZDI-UHFFFAOYSA-N 458.363 1.284 0 40 JDAB CCCCCn1c(COc2ccccc2C)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 12898916 IKVHMBGHQIIQHH-MSEOUXRUSA-N 494.614 1.608 0 40 JDAB Cn1c(CCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)nc2ccccc2c1=O 12940345 KHUKHVYKOHQIJH-OAQYLSRUSA-N 462.506 1.519 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)cc1 13070856 OTXZLBGAHQRUDJ-HXOBKFHXSA-N 492.598 1.628 0 40 JDAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)s1 13121351 PIHPWVBBNFUSAW-UHFFFAOYSA-N 458.539 1.970 0 40 JDAB O=C(COn1nnc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13129906 GCUGMMRRVPVGJC-UHFFFAOYSA-N 470.338 1.700 0 40 JDAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13149885 OGBJAWMCUNBHDL-NRFANRHFSA-N 488.566 1.351 0 40 JDAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)cc1F 14226817 JGGFAOIMYLXNJA-WFASDCNBSA-N 458.508 1.921 0 40 JDAB C[C@H]1CN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](N5C[C@H](C)O[C@H](C)C5)C4=O)cc3)C2=O)C[C@@H](C)O1 17155352 HTICWOFDUGLFMV-NZCKVDKPSA-N 498.580 1.169 0 40 JDAB CCCCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1 17207947 IFFKAUAMVRSFFR-XMMPIXPASA-N 460.575 1.924 0 40 JDAB COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)N(C)C[C@@H]1COc2ccccc2O1 19314987 KMXXAHMPWRBBTN-QGZVFWFLSA-N 488.562 1.997 0 40 JDAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccccc1 19818019 KRPPVKBQLOUHLI-SFTDATJTSA-N 450.495 1.549 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)Cc3ccco3)CC2)cc1 21283553 KOAMFGDIUPHUJY-UHFFFAOYSA-N 450.513 1.891 0 40 JDAB Cc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1CCN1CCOCC1 22409215 RJIFHQGFGTVARD-UHFFFAOYSA-N 450.543 1.423 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(Cn3nnn(-c4ccc(Cl)cc4)c3=S)CC2)C[C@H](C)O1 23194901 YCIKYKFVUHLQDN-GJZGRUSLSA-N 488.039 1.381 0 40 JDAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NN1C(=O)NC2(CCCCC2)C1=O 23718236 VXLCWSCHLAYULD-UHFFFAOYSA-N 462.450 1.660 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C[C@H]3CCS(=O)(=O)C3)n1C)OCO2 24925318 IAGNOPYLENQRER-GFCCVEGCSA-N 466.541 1.454 0 40 JDAB O=C(NC[C@H](c1ccccc1)N1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 30699308 PMXQLSLVMCZVIW-JOCHJYFZSA-N 459.568 1.511 0 40 JDAB CC(=O)c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 31773008 GDKWBDFQCFZSNX-SFHVURJKSA-N 457.551 1.651 0 40 JDAB COc1ccc(CN2CCN(c3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)CC2)cc1F 32856008 BDJDCFPGRFHVFX-UHFFFAOYSA-N 456.561 1.964 0 40 JDAB CCN1CCN(c2ccccc2NS(=O)(=O)c2ccc(OC)c([C@@]3(C)NC(=O)NC3=O)c2)CC1 32927798 FPGXBQXXICAFST-HSZRJFAPSA-N 487.582 1.693 0 40 JDAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2=O)cc1OC 32957337 HYUAZHQIXWUOGN-VXKWHMMOSA-N 496.560 1.955 0 40 JDAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939898 PDUZQRJSVCSRKJ-FSSKBKJOSA-N 472.542 1.556 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 35363878 MIOWLQZLZJKGOI-IOYZJNKASA-N 463.490 1.334 0 40 JDAB biogenic CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 36446943 JOGVAWULUUFDJV-HXUWFJFHSA-N 493.969 1.666 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](C(=O)Nc3nc(C)cs3)C(C)C)c(=O)c2cc1OC 36593964 VTHLOAIPYPKUSY-GOSISDBHSA-N 459.528 1.958 0 40 JDAB biogenic COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)cc1 38755676 KLKWXCSAJYZULR-UHFFFAOYSA-N 497.595 1.893 0 40 JDAB COc1ccc(NC(=O)CCNS(=O)(=O)c2cccnc2)cc1S(=O)(=O)N1CCCCC1 40072519 ZZBWFKIMPDNDEG-UHFFFAOYSA-N 482.584 1.572 0 40 JDAB CCCn1c(N)c(C(=O)CN2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)c(=O)[nH]c1=O 40135411 VDHOWHBCFHOLJZ-UHFFFAOYSA-N 463.922 1.421 0 40 JDAB COc1ccc(C(N)=O)cc1N1C(=O)[C@H]2SC(N)=C3C(=O)Oc4ccccc4[C@H]3[C@@H]2C1=O 95472226 UYUCFVCBNUSUOY-ZOBUZTSGSA-N 451.460 1.272 0 40 JDAB CCOC(=O)[C@@H](c1ccccc1)[C@@]1(NC(=O)c2ccccc2)C(=O)[C@@H](C(=O)OC)C(=O)[C@H]1C(=O)OC 104096946 GPKULHWEJHOIAM-IXLVRGNUSA-N 495.484 1.232 0 40 JDAB COC(=O)c1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1C 224342266 RVVKZHOIJVEXFZ-UHFFFAOYSA-N 482.580 1.923 0 40 JDAB CCCC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)cc2NC1=O 252492344 MJNGOUFRQMIHEB-RTBURBONSA-N 451.545 1.588 0 40 JDAB O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 575424158 SHNYLTMZJGVQCR-ROUUACIJSA-N 484.596 1.120 0 40 JDAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)n(C)n1 643564182 SUZGDHVBMIAECV-SFHVURJKSA-N 461.607 1.662 0 40 JDAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CNS(=O)(=O)c3ccccc3)cc2)nc(C)n1 3331596 MZWHBEBVWHXZDU-UHFFFAOYSA-N 475.552 1.811 0 40 JDAB O=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9284595 HHBAGGURMIBYPC-UHFFFAOYSA-N 463.233 1.941 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCN(Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 9313909 LXUNEVUPUAYQOK-JOCHJYFZSA-N 486.576 1.819 0 40 JDAB CCOc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1 9382779 MYBHGLOLASSNFM-UHFFFAOYSA-N 459.510 1.725 0 40 JDAB O=C(c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1 9442823 IRFGJSVPOAMJKY-UHFFFAOYSA-N 479.580 1.744 0 40 JDAB O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9671043 YKYLNDNDJCDIIN-UHFFFAOYSA-N 478.534 1.115 0 40 JDAB C[C@@H](NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)O)c1cccc(Cl)c1 9690920 JLAWRNWTIKMSLQ-VLXJIEOASA-N 472.922 1.927 0 40 JDAB COc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1S(=O)(=O)N1CCOCC1 9715273 CJRKLQOKPOVTGR-UHFFFAOYSA-N 472.523 1.838 0 40 JDAB Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1C[C@H]1COc2ccccc2O1 9968779 UWLKLJCFRIGCTR-INIZCTEOSA-N 463.494 1.575 0 40 JDAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2F)CC1 10049529 CIKANWZATYMDHP-UHFFFAOYSA-N 453.522 1.346 0 40 JDAB COc1ccc(CCNC(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1OC 10216369 ZECFAWYKVWWXQI-UHFFFAOYSA-N 458.540 1.409 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccccc1)N1CCCC1 11997913 ZAAUFCDDOSKHJP-IBGZPJMESA-N 493.607 1.877 0 40 JDAB Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2n1 12569195 KWQCWYPYEHOQAV-HNNXBMFYSA-N 476.584 1.881 0 40 JDAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)[C@@H](c1ccccc1)N1CCOCC1 12601520 APEFEMDXWIWUBL-CVDCTZTESA-N 492.667 1.633 0 40 JDAB CC(C)Cn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1N1CCOCC1 14092740 KKGUKEFRWLHTCR-UHFFFAOYSA-N 465.580 1.149 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20030938 QTYDVHPQYZTAGI-UHFFFAOYSA-N 495.623 1.807 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCN1CCN(C)CC1 22829937 RKBRIDFAWGPAFL-UHFFFAOYSA-N 452.621 1.483 0 40 JDAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 22900858 ISKSYFLTXCFSIQ-IBGZPJMESA-N 489.550 1.625 0 40 JDAB CC(C)CN(C(=O)c1cccc(S(C)(=O)=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 25051535 YCYUMSAWRMYRNX-UHFFFAOYSA-N 470.551 1.873 0 40 JDAB CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1(C)C 36385316 PFOLLRNADZZWEX-FJBDOQBJSA-N 465.528 1.296 0 40 JDAB biogenic,in-man COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)N[C@@H](C)c3ccccc3)CC2)cc1OC 55180300 DUUHSRHIYMEWCT-SFHVURJKSA-N 468.554 1.455 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222378689 AYFNZHAFFGMQHT-INIZCTEOSA-N 461.540 1.653 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222433518 AXMICIHZMCBSKG-QGZVFWFLSA-N 464.563 1.910 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224208603 MDBFAQLCVFVQKI-UHFFFAOYSA-N 490.003 1.552 0 40 JDAB C[C@@]1(O)CCN(C(=O)COc2ccc(CN3CCCC3)cc2)C[C@H]1n1cnc2c(N)ncnc21 257264278 LTRUOIGHRDHIJI-NTKDMRAZSA-N 465.558 1.608 0 40 JDAB Cc1nc2nc[nH]n2c(=O)c1CCC(=O)N(C)C[C@]1(O)CCCN(c2ccnc3ccncc23)C1 409412956 YYCCPLPTTUEWAO-XMMPIXPASA-N 476.541 1.092 0 40 JDAB COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC)=C(N)O1 1322177 AAPFGAZBRAWPLP-IBGZPJMESA-N 481.255 1.003 0 40 JDAB biogenic COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1 3431727 GGPVDYCSVFOXDT-UHFFFAOYSA-N 453.407 1.302 0 40 JDAB Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 9127804 GSSXNOLRVUIVKD-HSZRJFAPSA-N 452.467 1.588 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(-n2cccn2)cc1 9514809 LPNGDOTWZKPWHG-KRWDZBQOSA-N 460.537 1.590 0 40 JDAB CCN(C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@H]1CCS(=O)(=O)C1 9544283 OYSMYEVKUWUBOK-SFHVURJKSA-N 470.975 1.771 0 40 JDAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)NC(C)(C)C 12408514 AGGQQJJLYBBDQQ-QWHCGFSZSA-N 453.590 1.511 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 12467497 NDJMNGWHZKCDSI-SFHVURJKSA-N 487.538 1.885 0 40 JDAB COc1ccc([C@@H](CC(=O)NCC(=O)O)NC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)cc1OC 12895683 XRRLLEXTQGALNX-GOSISDBHSA-N 498.488 1.815 0 40 JDAB biogenic COC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 13720447 LRRDJHXGNQLXCM-UHFFFAOYSA-N 452.510 1.977 0 40 JDAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1S(=O)(=O)N(C)C 14244204 RNWJJXPUPDXQKU-ZDUSSCGKSA-N 467.569 1.908 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)[C@H]1CCS(=O)(=O)C1 14246410 BMMITDLLNBJAIQ-OLZOCXBDSA-N 467.569 1.294 0 40 JDAB COC(=O)c1sc2nc(CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)[nH]c(=O)c2c1C 14246414 LKFAPJFBKOBKCS-UHFFFAOYSA-N 481.556 1.191 0 40 JDAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 14853964 RDHVBNDIKWBUAU-GOSISDBHSA-N 495.598 1.760 0 40 JDAB COc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 15932799 KUOSEFRFISJWOI-UHFFFAOYSA-N 485.484 1.977 0 40 JDAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCCCN(C)C 15979884 MGYHLBRFUYORCE-UHFFFAOYSA-N 455.625 1.034 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16024761 BVCLQFWTODNWLT-FDGPYGQJSA-N 453.470 1.531 0 40 JDAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 16412459 WQRVBFZSOGYAJX-XJKSGUPXSA-N 477.505 1.894 0 40 JDAB COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)cc1 16954107 WGROTBZKBQPARX-UHFFFAOYSA-N 464.507 1.974 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 20031148 MNDKTAIXLLOCNY-UHFFFAOYSA-N 483.612 1.581 0 40 JDAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 20032607 DAYCHCQDEXCMMB-UHFFFAOYSA-N 455.558 1.108 0 40 JDAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C1 20815402 OZCOWTKMITUAGY-HNNXBMFYSA-N 458.950 1.670 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22800232 LDLBJRQBDSATPY-AREMUKBSSA-N 493.564 1.507 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 23078034 JOZPEJTXXGVDOF-NSHDSACASA-N 462.899 1.673 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)ccc1OC 25061866 CMVNZSCXPCNUFK-CHWSQXEVSA-N 454.574 1.921 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 32820406 RFXASAUFXBZIRA-GOSISDBHSA-N 482.584 1.284 0 40 JDAB CNC(=O)c1nn(CC(=O)Nc2cc(S(=O)(=O)N(C)C)cc(C)c2C)c(=O)c2ccccc12 32903119 HZIFTOXVVVKCTF-UHFFFAOYSA-N 471.539 1.262 0 40 JDAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCN(CC(=O)NC2CC2)CC1 35325161 UNZKAZCQWQBGCR-UHFFFAOYSA-N 474.558 1.971 0 40 JDAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1 36584618 JJEKIKXGXBDXQY-LWSMDNFKSA-N 451.589 1.571 0 40 JDAB CCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(NC(=O)C(=O)OCC)c1 217567325 KLHJYNMWKQXBNP-DOTOQJQBSA-N 452.511 1.723 0 40 JDAB Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 224287454 URGUSGKESFOFTJ-UHFFFAOYSA-N 495.623 1.741 0 40 JDAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)CC1 225058793 SCQHQCBUKQMUDQ-UHFFFAOYSA-N 460.581 1.930 0 40 JDAB CNc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)[C@H](O)[C@@H]1O 257202397 ALPWXYNAYFQPFN-ACZWYYKOSA-N 498.540 1.054 0 40 JDAB O=C(CN1C[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)C1)Nc1ccccc1N1CCOCC1 257331959 XVBXCHUJRGBQKV-DQEYMECFSA-N 465.598 1.329 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O 575424506 ASJXWEWIHGAPSW-ROUUACIJSA-N 468.553 1.002 0 40 JDAB CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C[C@@]1(O)CCCN(c2cnccn2)C1 585270281 SUTLKHOSQBWHSJ-DEOSSOPVSA-N 455.559 1.178 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(S(=O)(=O)C1CCOCC1)C2 1549167067 LDKNMKOEXWLQOR-NRFANRHFSA-N 475.611 1.820 0 40 JDAB CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O 4091769 YBYBJLGKQQDSSY-UXHICEINSA-N 457.527 1.664 0 40 JDAB CCOc1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 8724368 RHZJYQCQIRGUGU-UHFFFAOYSA-N 475.523 1.967 0 40 JDAB CN(C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)[C@H]1CCS(=O)(=O)C1 8860742 SJPDFJWAXOGFEX-DLBZAZTESA-N 478.596 1.368 0 40 JDAB O=C(COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)NC(=O)NC1CCCC1 8945762 NCBBMLSKQBNTOE-CQSZACIVSA-N 462.528 1.159 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)C1=O 9365104 XVNCJNGQDVVQAZ-DJJJIMSYSA-N 462.557 1.720 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)ccc1Cl 9539567 VJKSYIXPJYQRES-MRXNPFEDSA-N 454.888 1.912 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)c1ccc2c(c1)OCO2 9590744 AYYLWAAXLYFSDA-NRFANRHFSA-N 477.491 1.916 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1 9595620 STQKJBVEASSKHL-UHFFFAOYSA-N 452.558 1.167 0 40 JDAB CCCCn1c(=O)n(CC(=O)Nc2ccc(C(N)=O)cc2)c(=O)c2c1ncn2Cc1ccco1 9731213 JGQVQGUPZXRVHK-UHFFFAOYSA-N 464.482 1.539 0 40 JDAB COCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3cc(Br)ccc3OC)nnc12 10969990 AAJGMUQPMRVUGY-UHFFFAOYSA-N 463.292 1.166 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC)[C@H]1CCS(=O)(=O)C1 12548294 ZLMHLAZQXFTVMD-OLZOCXBDSA-N 474.630 1.220 0 40 JDAB Cn1c(=O)c2c(nc(NCCNC(=O)C3CCCCC3)n2Cc2ccc(F)cc2)n(C)c1=O 12639079 UFNGUIJLPFFNQS-UHFFFAOYSA-N 456.522 1.730 0 40 JDAB C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13004468 AWBAUCJCMUWUBL-AWEZNQCLSA-N 486.506 1.128 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 13150944 QPFREVMXMGVUPM-QGZVFWFLSA-N 469.947 1.535 0 40 JDAB CCOC(=O)Cn1nnnc1[C@H](CC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13496036 GKRGOANIXWGJLR-FQEVSTJZSA-N 472.546 1.812 0 40 JDAB CC(C)[C@@H](C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1 13503296 RYZIBAOEMAHGGL-NRFANRHFSA-N 482.647 1.065 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)c(F)c1 13568816 OATXMMRXQDAPOZ-UHFFFAOYSA-N 453.467 1.842 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 13688327 LMVPJPCAJKFLGZ-OAHLLOKOSA-N 497.570 1.658 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1 16175925 KXILYKPHXBQESU-UHFFFAOYSA-N 490.563 1.486 0 40 JDAB O=C([C@@H]1CN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2O1)N1CCOCC1 16964585 FZZZMBZOTCTBQU-HXOBKFHXSA-N 493.516 1.464 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 20674910 FCVIUKCLBICZBA-QZTJIDSGSA-N 492.529 1.193 0 40 JDAB CCS(=O)(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)CC1 32932577 DJRFORXGACBICI-UHFFFAOYSA-N 458.537 1.499 0 40 JDAB COC(=O)COc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 34720500 ROXSJCQWPJUUQV-AUWJEWJLSA-N 474.422 1.728 0 40 JDAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)N3CCOCC3)c12 39556387 ZEPZGFPMAWQIGB-UNOMPAQXSA-N 484.578 1.635 0 40 JDAB COC(=O)[C@@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 44028981 KWNIVSQDHXVNAL-ZTVLKNOQSA-N 478.665 1.043 0 40 JDAB CCOC(=S)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 44170949 GYORARISFGRNMU-CWVYHPPDSA-N 452.503 1.124 0 40 JDAB COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414496 HKXLGHCXFHGUEG-FQEVSTJZSA-N 468.514 1.097 0 40 JDAB CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ncccn2)CC1 57681207 XOJJVHBBORSHKB-LJQANCHMSA-N 456.576 1.866 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 103038540 IQHPCNVMYOTTNZ-SZPZYZBQSA-N 485.606 1.740 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 169685363 PSFUCQBYNSURMM-VCAMNPENSA-N 463.826 1.392 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222610149 XVSSBFNGPSDMPP-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 224687370 CKHJMGCJBUCDNS-UHFFFAOYSA-N 475.592 1.987 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)s1 224915380 JVZSPLCRBYDOPV-UHFFFAOYSA-N 474.586 1.997 0 40 JDAB Cc1cnn(C)c1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257204575 AVGWACHASMJBBU-DEOSSOPVSA-N 459.566 1.682 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2)cc1 408657771 PIXQIPFUTGEUJF-MRXNPFEDSA-N 454.435 1.795 0 40 JDAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@@H]3CS(=O)(=O)C[C@@H]3O)C(=O)[C@@]12C 1547138583 CVAGWHDIFFNQHS-IFMYKAFSSA-N 474.491 1.332 0 40 JDAB biogenic Cn1c(=O)c2c(nc(Oc3cccc(/C=c4/sc5nc6ccccc6n5c4=O)c3)n2C)n(C)c1=O 1092784 IPADKRAIAYLXJQ-SFQUDFHCSA-N 486.513 1.533 0 40 JDAB biogenic CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3(CC(=O)N4CCOCC4)CCCC3)CC2)cc1 9442788 PQKIXMJIWJYXAQ-UHFFFAOYSA-N 491.610 1.531 0 40 JDAB CCc1ccccc1-n1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1N1CCOCC1 9798099 CLKOPKMWNHFWTJ-UHFFFAOYSA-N 494.625 1.897 0 40 JDAB COc1ccc([C@H](CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)NC(C)=O)cc1 10229248 GEUJTSBSTYOQTL-IBGZPJMESA-N 464.544 1.400 0 40 JDAB Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(-c3ccco3)nc2n(C)c1=O 11758270 XSVHSJNOLJIBJN-UHFFFAOYSA-N 467.463 1.747 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 11904089 PBFKYVVHALOCSL-CQSZACIVSA-N 454.526 1.365 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)ccc1Cl 12649007 DVVIWUVZSZOYND-UHFFFAOYSA-N 479.898 1.368 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cc1C 12783299 HTQASQGUHDETRT-GHTZIAJQSA-N 496.607 1.421 0 40 JDAB CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 13084611 PTSGBOQKXQWMBK-GOSISDBHSA-N 478.658 1.197 0 40 JDAB O=C(Cn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1cccs1 13607064 HNRMJPHMWGZCGK-UHFFFAOYSA-N 458.521 1.512 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 13640093 KRAWUXYFWAIDER-RTBURBONSA-N 468.514 1.109 0 40 JDAB CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(=O)(=O)N[C@H]4CCS(=O)(=O)C4)cc3)c2O1 14129025 QHGSRIKGRKTAOG-KRWDZBQOSA-N 494.591 1.883 0 40 JDAB O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)Nc2ccc3ccccc3c2)N1 15721220 SFXFXCFKKPUNMP-FKBYEOEOSA-N 488.548 1.499 0 40 JDAB CCOC(=O)COc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n21 16682853 XSGMWGXPWPEELK-QUYTYNJFSA-N 493.541 1.745 0 40 JDAB CCOC(=O)C1=C(COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@@H]1c1cccs1 18145820 OKCXTMSKOQMZBO-FHSNZYRGSA-N 473.507 1.414 0 40 JDAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1 19372238 NVOZBZCHCSOSGD-UHFFFAOYSA-N 465.597 1.214 0 40 JDAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12 20466913 XFOLONRXEUKXCE-GRHOEMPPSA-N 487.645 1.483 0 40 JDAB biogenic,in-vitro COc1ccc2[nH]cc(CCNS(=O)(=O)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)c2c1 21010587 JTWGJWZYTNRGRR-INIZCTEOSA-N 466.585 1.870 0 40 JDAB O=C(NCC(=O)N1CCN(CCOc2ccccc2)CC1)c1ccc(N2CCCC2=O)cc1 22088969 PJWUEYNGXYXJMM-UHFFFAOYSA-N 450.539 1.766 0 40 JDAB O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 25402823 DOCHZQJMYZYEKL-IBGZPJMESA-N 472.571 1.781 0 40 JDAB CCOc1ccc(OCCNC(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1 32747323 MLRMMDRTQCVVBW-OAHLLOKOSA-N 475.523 1.251 0 40 JDAB COc1ccc(CC(=O)O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F 32776306 NZKIWVCVNKNXTF-INIZCTEOSA-N 464.515 1.842 0 40 JDAB CC(C)[C@@H](OC(=O)[C@H](C)NC(=O)[C@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)O 34074239 IPICFSFUAKDZEI-BYNSBNAKSA-N 460.524 1.625 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 71892576 YTCXOWIYOLXIET-ROUUACIJSA-N 489.685 1.233 0 40 JDAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)C4CCOCC4)CC3)O2)cc1 96036736 MTPWHGKWGOSMRK-OAQYLSRUSA-N 468.554 1.851 0 40 JDAB C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224728828 WTEKCEDKGLFBEG-GOSISDBHSA-N 489.594 1.761 0 40 JDAB CC(C)NC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1 643582551 JZVAPFAILZDOPU-SFTDATJTSA-N 480.565 1.278 0 40 JDAB CN1CCC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1 1548890491 QFRFQUIYWMENCL-UXHICEINSA-N 486.594 1.236 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(Cc1nccn1C)CC2 1549166507 FYMDBLRUBCPLLD-JOCHJYFZSA-N 451.571 1.918 0 40 JDAB O=C(O)[C@H](CCCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 3278173 WCQZXULHSJMWNH-KRWDZBQOSA-N 462.496 1.845 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281166 BCXBYXMUNBRFFZ-FQEVSTJZSA-N 453.503 1.258 0 40 JDAB COc1cc2oc(=O)c(CC(=O)N3CCN(CC(=O)NCCN(C)C)CC3)c(C)c2cc1Cl 9184136 GVXQUOSQVVYMNH-UHFFFAOYSA-N 478.977 1.128 0 40 JDAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9514407 LVBKOIFGTDWOEQ-KRWDZBQOSA-N 490.563 1.773 0 40 JDAB CCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n[nH]c1=O 9690066 RNYYKCOCLNOFTH-UHFFFAOYSA-N 453.590 1.223 0 40 JDAB CC(=O)N[C@H]1[C@@H](Oc2nc3cc(C)ccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11859888 SQBVBQXRQDPFLU-SRHPJPHMSA-N 478.454 1.171 0 40 JDAB Cc1c(O[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 11866837 COLYDDGACOBDHS-DYVFJYSZSA-N 459.499 1.765 0 40 JDAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1 11997995 XSOJWZURADIOIY-FQEVSTJZSA-N 495.623 1.979 0 40 JDAB CNC(=O)CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 12548554 BVHGNDMJGIQUKU-UHFFFAOYSA-N 488.566 1.153 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12567501 ZEWUKMRUVGAUDC-QHCPKHFHSA-N 499.589 1.986 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)CC1 13116933 WCTQXCNPMSOEQL-AVRWGWEMSA-N 469.586 1.832 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)C[C@H]2CCCO2)cc1 13502901 GBAZGCBEXUHMRU-HXUWFJFHSA-N 477.558 1.736 0 40 JDAB O=C1NCCN(C(=O)COc2ccc(Cl)cc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164477 IJIAIBGPEOXAFA-OAQYLSRUSA-N 470.957 1.785 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 14412875 JLWTYTAPENORRH-UHFFFAOYSA-N 465.528 1.485 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15967533 HPIKHOPINITKBX-WUABMQKPSA-N 490.516 1.164 0 40 JDAB biogenic COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1 16188075 SHDYWXBWQQCVJN-UHFFFAOYSA-N 480.495 1.536 0 40 JDAB Nc1cccc(N2C(=O)c3cc(S(=O)(=O)O)cc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)c1 16399276 AGLAJUYPJNABOR-UHFFFAOYSA-N 463.449 1.298 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)c2csc(COc3ccc(F)cc3)n2)c(=O)[nH]c1=O 22991295 YAKOOVWVMGEYLL-UHFFFAOYSA-N 477.518 1.997 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 23681562 MMZJJBMAHDUQAE-HNAYVOBHSA-N 455.558 1.109 0 40 JDAB CCOC(=O)[C@H]1[C@H](c2ccccc2O)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 245239565 KNYADTGOIGPKBV-VOGVJGKGSA-N 489.365 1.939 0 40 JDAB C[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O 2037879794 QCUFFBVAUFPHGQ-ZZXMYQEDSA-N 477.945 1.357 0 40 JDAB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)cc2)c1 2413469 SIZHMYFBUFSRAN-NRFANRHFSA-N 474.395 1.983 0 40 JDAB CCCCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3402973 SPHMRFDEGGDRLV-UHFFFAOYSA-N 459.334 1.472 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nc2)CC1 4195219 MXDJRZPORLMTEV-GIJQJNRQSA-N 491.639 1.140 0 40 JDAB O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@H]12 4259801 MQBBMCVQAKPASB-XAMWDVODSA-N 487.494 1.021 0 40 JDAB biogenic,in-vitro O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 8583865 QAKCKHMJNACMND-SFHVURJKSA-N 474.558 1.447 0 40 JDAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1 9197165 PPJDCOFRAQJNOK-MRXNPFEDSA-N 489.550 1.716 0 40 JDAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9253317 BWIZHFGIVODTBU-SFHVURJKSA-N 473.551 1.869 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)C1=O 9336875 ATJAYBOXCXZLIG-FTJBHMTQSA-N 489.532 1.745 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O 9387010 OWIQLVRTIJUNBS-CXUHLZMHSA-N 474.583 1.632 0 40 JDAB C[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)c2ccccc2C1=O 9439552 DHJHXGOGSGMZEX-CYBMUJFWSA-N 459.480 1.103 0 40 JDAB CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1cccs1 9468885 PIDFTHHDJDEKCV-UHFFFAOYSA-N 467.554 1.598 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 10219814 UEQJAHRYRNLKSH-UHFFFAOYSA-N 472.454 1.423 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 10323811 YTYUDKPWBNDEQY-UHFFFAOYSA-N 471.532 1.521 0 40 JDAB C[C@]1(C(=O)OCC(=O)NCCNC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 10863729 YHJGJKQLZVLOAH-ZIAGYGMSSA-N 478.156 1.473 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)CC1 12322028 WSNYEYPIPBCDRN-LLVKDONJSA-N 479.324 1.843 0 40 JDAB CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2)n(-c2ccccc2)c1=S 12522379 OPAVXZAAPPZDMP-DRJBRKBZSA-N 456.524 1.186 0 40 JDAB biogenic C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12785749 SDEGWBVTWCEKSI-ZIAGYGMSSA-N 473.507 1.492 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1 13055881 WOYBINVDABRRMO-UHFFFAOYSA-N 490.607 1.483 0 40 JDAB COc1ccc(/C=C/C(=O)N(CCC(N)=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 13110039 AFNCKWYGTIWRLK-CSKARUKUSA-N 473.551 1.638 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)CCC2CCCC2)c(N)n(Cc2ccccc2)c1=O 13117986 PRCJGALILFRNOP-UHFFFAOYSA-N 471.510 1.510 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)C(C)C)cc(C(=O)OC)c1 14608528 YTTKBVQXEQZCFF-IPMKNSEASA-N 473.526 1.883 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CSc2c(COC)cnc3c2c(=O)n(C)c(=O)n3C)cc1 15883779 NNSCXKMQIYLFAQ-UHFFFAOYSA-N 472.523 1.686 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 15958834 IDYAUYJHCDEREF-XITLKHQFSA-N 452.898 1.444 0 40 JDAB biogenic Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1 19593678 RFQFCWZRWBAMRP-UHFFFAOYSA-N 467.978 1.361 0 40 JDAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(Cl)c2)CC1 19820858 MNGDURQBHHMXRC-SFHVURJKSA-N 479.965 1.078 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 20453717 VDPCFJIPWNHJKL-UHFFFAOYSA-N 499.567 1.515 0 40 JDAB Cc1cc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)cc(S(=O)(=O)N2CCC(C)CC2)c1C 20986308 ZIHMAROKTBIOIL-MRXNPFEDSA-N 451.545 1.821 0 40 JDAB CN(C)C(=O)[C@@H]1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2O1 21677216 ATVRKHDJFYVWJI-FQEVSTJZSA-N 460.508 1.504 0 40 JDAB COc1ccc(Br)cc1S(=O)(=O)N1CCCN(CC(=O)N2CCCC2)CC1 24750138 UREPRWCFBCIXEB-UHFFFAOYSA-N 460.394 1.777 0 40 JDAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(c3ncnc4c3cnn4C)CC2)C1=O 25150771 UYJHFOSNPLVKKG-DEOSSOPVSA-N 462.558 1.936 0 40 JDAB CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C 26892097 PFOLLRNADZZWEX-ODNPQSFBSA-N 465.528 1.296 0 40 JDAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccccc21 27135422 BVPRURGXTZCDJD-UHFFFAOYSA-N 464.494 1.634 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32672278 DVECFGWFGYBWFO-DYVFJYSZSA-N 493.504 1.836 0 40 JDAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c(C)n1C1CC1 35414337 QEBHQUOPQLUFIA-UHFFFAOYSA-N 480.612 1.276 0 40 JDAB CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1 36353547 AJEHZDYKCNOQDM-IBGZPJMESA-N 481.347 1.320 0 40 JDAB Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)CNC1=NS(=O)(=O)c2ccccc21 58191226 KJLGJZUSLSLPTI-UHFFFAOYSA-N 458.565 1.861 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286113 CHKPBYPQGVGZJD-GOSISDBHSA-N 452.458 1.910 0 40 JDAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OC 106710828 VCBJCAVLLORVTH-BOPFTXTBSA-N 464.496 1.532 0 40 JDAB Cc1ccc(Cn2ccc(NC(=O)[C@@H]3C[C@H](c4cnn(C)c4C)NS(=O)(=O)N3C)n2)cc1 208531847 OVJQHCMRKIUYCW-MOPGFXCFSA-N 457.560 1.500 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222480230 LRABOPIJSBXRMP-KRWDZBQOSA-N 464.563 1.910 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222853858 AYWYWYOFDXNKSY-AWEZNQCLSA-N 469.510 1.903 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222968908 BTTKXUQZHZFIQP-KRWDZBQOSA-N 477.583 1.629 0 40 JDAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1 225040555 MGCSUILWLYPODO-UHFFFAOYSA-N 453.546 1.368 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3ccncn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257338167 YWFQNLMJEWRPST-CQKKWVQOSA-N 454.571 1.744 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1NC(C)=O 575425560 GJMLDFQCYJJYLG-INIZCTEOSA-N 481.552 1.371 0 40 JDAB CCCCCC[C@H]1CC[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2[nH]c(C)c(OC)c(=O)c21 1772591125 HONVVERXJQCANR-AXCKAXMBSA-N 455.548 1.397 0 40 JDAB O=C(COc1ccc(F)cc1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2 2332243273 WZEYOLFAJDSFPX-SFHVURJKSA-N 459.499 1.649 0 40 JDAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NC[C@H]1CCCO1 902383 ZOMHBGCYMBJOCQ-OAHLLOKOSA-N 452.558 1.908 0 40 JDAB COc1ccccc1NC(=O)[C@H](C)NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 2139712 DBSJOFBBECDESI-MTBRZUBOSA-N 450.488 1.535 0 40 JDAB biogenic COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9127816 VVKXSKGQAZWHTP-CPJSRVTESA-N 499.589 1.764 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)c1cnc2ccccc2n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9244674 FTHJQDAKVMLUJR-UHFFFAOYSA-N 481.557 1.479 0 40 JDAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O 9442021 NGAOITLNVJZDAK-FQEVSTJZSA-N 464.931 1.113 0 40 JDAB COc1ccc(CC(=O)NCCCn2nc(C)cc2C)cc1S(=O)(=O)N1CCOCC1 9672086 XQUWRFRHRWYDEU-UHFFFAOYSA-N 450.561 1.278 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1nc2ccccc2c(=O)[nH]1 10282243 HNBLILJAFLKYSU-INIZCTEOSA-N 457.556 1.687 0 40 JDAB COc1ccc(C(=O)NCCn2ncc3c(N4CCN(c5ncccn5)CC4)ncnc32)cc1OC 11665969 AQPONURIOMERFK-UHFFFAOYSA-N 489.540 1.390 0 40 JDAB O=C(Cn1cnc2sccc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13115543 OHGRHZHOPXFAED-UHFFFAOYSA-N 490.563 1.152 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14160963 UEFFJHHITQNUFE-HZPDHXFCSA-N 465.503 1.126 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(CCOc3ccccc3)CC2)CC1 14247817 CDZDRAQHSSBPGQ-UHFFFAOYSA-N 476.599 1.915 0 40 JDAB COc1ccc(Cc2c(O)nc(SCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)[nH]c2=O)cc1 16036267 FRVLIGSBHKIJDF-SJORKVTESA-N 494.573 1.975 0 40 JDAB biogenic Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 20266314 MBRQRDVKXGUPSS-UHFFFAOYSA-N 481.384 1.923 0 40 JDAB COc1ccc(CC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1S(=O)(=O)N1CCOCC1 21601169 TXZDKGFIDLIGMO-CQSZACIVSA-N 475.523 1.617 0 40 JDAB CCN(C(=O)Cn1cccc(C(F)(F)F)c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24587684 DSLYJPLMZBDDGN-UHFFFAOYSA-N 463.416 1.401 0 40 JDAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2nc(Cc3ccccc3)no2)CC1 24619454 UYTHGLFIUIQUOA-UHFFFAOYSA-N 460.494 1.008 0 40 JDAB C[C@H](OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 32776506 DUFQGZAXLZHZMO-WFASDCNBSA-N 455.920 1.900 0 40 JDAB O=C1NCCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3Cl)CC2)[C@@H]1c1ccccc1 58183094 ZSSBIJKOIMVVGI-GOSISDBHSA-N 462.959 1.835 0 40 JDAB CCCCN(C(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 101636725 XTQRSQRHIHQKSE-YTQUADARSA-N 493.564 1.640 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(COc2ccccc2)n(-c2ccccc2)c1=S 104195376 KNGDDQDQHVREQM-KMHBYZIFSA-N 486.550 1.098 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 226072064 VYSKEVSISRCXQD-UHFFFAOYSA-N 451.570 1.943 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2cccc(C)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254814107 YGPIWLLWGXTPSY-AFDCHOCNSA-N 496.538 1.365 0 40 JDAB CC(=O)N[C@@]12CN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257227621 FQEFNZWJJRZISW-ZOSUSCCZSA-N 477.565 1.954 0 40 JDAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1 409232238 PHISXTWVQODZIN-STZFKDTASA-N 478.505 1.764 0 40 JDAB O=C(NCCN1C(=O)Cc2ccccc21)c1cncc(C(=O)NCCN2C(=O)Cc3ccccc32)c1 513267230 LUKMADGLKPVNBL-UHFFFAOYSA-N 483.528 1.720 0 40 JDAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCCn1cncn1 643558537 PHMFVVZBUJENAZ-UHFFFAOYSA-N 468.602 1.788 0 40 JDAB COc1ccccc1C(=O)NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl 3379687 UQGRPRSIKYEAGL-HSBSLETESA-N 495.941 1.726 0 40 JDAB Cn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nnc1[C@@H]1COc2ccccc2O1 3414031 HYLRERXQWSPWBS-GAJHUEQPSA-N 494.533 1.918 0 40 JDAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)OCC(=O)NC(=O)NCc1ccco1 4144633 USVGYYINJHUAAN-INIZCTEOSA-N 463.512 1.709 0 40 JDAB COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)Nc3ccc(C)cc3)[C@@H](O)[C@H]2O)CC1 8627159 MUNGAWCLSFZXEX-TVYALGDOSA-N 498.580 1.353 0 40 JDAB biogenic,in-vitro Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1 9056763 HJVAMFAPBXYCLS-UHFFFAOYSA-N 484.629 1.472 0 40 JDAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C1=O 9442436 SSGMNRKKINJZOW-QHCPKHFHSA-N 488.566 1.746 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O 9539672 CTNFYOJASLOJBG-SPLOXXLWSA-N 498.989 1.800 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1F 9577874 LPFHLEUHHWYARV-FQEVSTJZSA-N 493.513 1.033 0 40 JDAB CCOc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCCC1 9818901 KACNJIYXOIWHFN-UHFFFAOYSA-N 452.562 1.922 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(N[C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 9906755 HRJRCVWJIZGKCB-FQEVSTJZSA-N 461.515 1.909 0 40 JDAB CC(=O)Oc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c2ccc(Br)cc2)cc1 10042333 DQIDLKNERRBJOX-UHFFFAOYSA-N 491.294 1.647 0 40 JDAB COc1ccc(NCCN2N=C(c3ccccc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 10108978 NLGTXFBXGJFDNA-UHFFFAOYSA-N 459.510 1.779 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 10232252 VXVCEGLHTPGUGC-KRWDZBQOSA-N 464.394 1.693 0 40 JDAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)c1 12521095 JLVCEIZQQNSMJC-UHFFFAOYSA-N 495.517 1.694 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1cccs1 12598947 VGRZAPWFUMBLDC-UHFFFAOYSA-N 494.016 1.682 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1 12690292 HEZWGAHEXQUNNA-UHFFFAOYSA-N 483.458 1.519 0 40 JDAB CCN(c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1)S(C)(=O)=O 12745819 WEQHIGAZHKQPJX-QFIPXVFZSA-N 497.537 1.098 0 40 JDAB C[C@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1cccc(S(N)(=O)=O)c1 12791643 SCSHKDDNFILXDV-ZDUSSCGKSA-N 465.553 1.818 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1 12809379 KXENAVIOYSJAQQ-MRXNPFEDSA-N 457.556 1.807 0 40 JDAB COC(=O)C1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 13526939 VFUSDXMWMQFZQL-UHFFFAOYSA-N 452.529 1.430 0 40 JDAB Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1S(=O)(=O)Nc1ccc(F)cc1 14118806 MEYXODMTXPJYJY-UHFFFAOYSA-N 474.558 1.971 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCS(=O)(=O)C1 14231123 KNKYSGLCXRQGQX-NVXWUHKLSA-N 472.585 1.052 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)c1 19821022 IXATTZKLLCVKSR-NRFANRHFSA-N 464.570 1.176 0 40 JDAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1OC 20022277 XMWGBDRTWHYJTD-UHFFFAOYSA-N 464.540 1.728 0 40 JDAB Cc1ccc(C(C)C)c(OCc2nnc(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)n2N)c1 21605452 VFMMKFXLPZMWPE-GJZGRUSLSA-N 467.617 1.787 0 40 JDAB COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc(OC)c1OC 22609915 ZZPVECWTNSNEQE-CYBMUJFWSA-N 457.487 1.851 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(C[C@@H]4CCCO4)CC3)CC2=O)cc1 23732394 YJNPOTFIHSUYDT-CTNGQTDRSA-N 492.642 1.393 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCOCCOCCOCCOCC2)cc1 39988402 MEBMHPCMDZMWBF-OAQYLSRUSA-N 470.588 1.057 0 40 JDAB CN1CCN(c2nc(N3CCC(C(N)=O)CC3)c3cnn(-c4ccc(Cl)cc4)c3n2)CC1 40268739 MNWVFLWSXUVDPN-UHFFFAOYSA-N 454.966 1.922 0 40 JDAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 100775290 WJAYKERDJIGNJG-IVSAIRAKSA-N 471.551 1.502 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222480183 LRABOPIJSBXRMP-QGZVFWFLSA-N 464.563 1.910 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 222688077 LRGVLPYEYWXVFF-UHFFFAOYSA-N 452.460 1.799 0 40 JDAB COc1ccc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1N1C(=O)CCC1=O 222865511 FBPGAASLMXPZBA-UHFFFAOYSA-N 464.496 1.853 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222951906 JPQISJGFGORSSH-HXUWFJFHSA-N 464.563 1.992 0 40 JDAB CC(=O)N[C@@]12CCN(CC(=O)Nc3c(C)n[nH]c3C)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257220416 DKUDPQALJJVJNP-AGILITTLSA-N 452.559 1.765 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)c1 260734261 HDWWUJHUSZIIAV-INIZCTEOSA-N 461.540 1.771 0 40 JDAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCn2ccnc2)CC(=O)N1 643559193 PYMMQKUYOLWVRN-MRXNPFEDSA-N 461.950 1.863 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 3344886 XQUYWYULSSXSBX-MSOLQXFVSA-N 456.586 1.279 0 40 JDAB Cn1cccc1C(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N[C@H]1CCCNC1=O 3839169 VIKVDMKOOUMKMK-LNLFQRSKSA-N 488.495 1.103 0 40 JDAB biogenic,in-vitro O=C(O)c1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]42)c1 4017397 ASCQVDXTCFAZGQ-QLQTZTHHSA-N 486.436 1.810 0 40 JDAB CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)NCc4ccccc4)CO[C@H]23)c1 4147690 SOZHITFKFSZGNO-UWHLTILDSA-N 465.514 1.738 0 40 JDAB biogenic,in-vitro CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 6197457 VBTHZZUPVMTMAA-UKRRQHHQSA-N 462.528 1.297 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(C)c(Br)c3)[C@H]2SC1 9431566 PUCMYBMTUFAQTM-SUMWQHHRSA-N 469.313 1.673 0 40 JDAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 9442194 UTRMEPVTHAYJGQ-UHFFFAOYSA-N 475.571 1.794 0 40 JDAB CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1CN(c3ccccc3F)CCN21 9451365 XEVFFFZKMXAERF-IBGZPJMESA-N 451.458 1.388 0 40 JDAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9498333 RFHXSWLJKHFYPB-UHFFFAOYSA-N 459.524 1.432 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C 9577710 LPSACBGIGBIQMU-FQEVSTJZSA-N 479.530 1.312 0 40 JDAB CCn1nc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O 9613270 HZIDJGUNRFVJKB-UHFFFAOYSA-N 456.524 1.998 0 40 JDAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1ccc(Cl)cc1 12537914 VYAOVERHPPQBQT-UHFFFAOYSA-N 487.987 1.620 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCn2nc(-c3cccs3)oc2=O)CC1 12794795 CFUAEJRCPRQSNH-UHFFFAOYSA-N 467.529 1.093 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13040451 ARNAVWJFUQWTLE-UHFFFAOYSA-N 451.955 1.540 0 40 JDAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@H]2C)cc1 13040927 XIAUNAQXMJBDMS-QGZVFWFLSA-N 486.550 1.812 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968411 WQDKDQHVIDKJEX-BKJGLDIHSA-N 466.925 1.569 0 40 JDAB biogenic CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCCOC)cc2c1 19824472 PTLGPKZDDKMIBG-UHFFFAOYSA-N 462.616 1.972 0 40 JDAB Cc1nc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cs1 21226211 QZWWFEDDRQZFGO-UHFFFAOYSA-N 473.960 1.850 0 40 JDAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc2c(c1)OCCO2 22908957 MICWOIUXDAVHIS-UHFFFAOYSA-N 486.594 1.956 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)CC2)cc1 23408540 NMSOAZVNZHFANY-HSZRJFAPSA-N 486.550 1.455 0 40 JDAB O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 27976077 ZYWJUCDFSMPKKX-UHFFFAOYSA-N 457.497 1.937 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 31772869 DVJBQFUCYJKGIV-LJQANCHMSA-N 489.593 1.013 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 35363882 BWMVPJNRGUQRFV-WRMMMVKGSA-N 483.908 1.679 0 40 JDAB biogenic O=C(NCc1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 40024943 KFTMABBTKHOEML-UHFFFAOYSA-N 499.471 1.971 0 40 JDAB CC(=O)N[C@H]1[C@@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@](C)(Cc1ccccc1)C(=O)O 44830548 YCELFEVXZJPWNB-WHQQNJLFSA-N 471.506 1.794 0 40 JDAB C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 49574127 KAUVYYIUOXCCPK-OAHLLOKOSA-N 475.523 1.374 0 40 JDAB COc1ccc(C(=O)N(CCN2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 62587290 KZMVSXUKKIMORP-UHFFFAOYSA-N 489.594 1.695 0 40 JDAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N3CCN(C)CC3)n2C)cc1 197712322 RYIMIZNVMJIVFP-MRXNPFEDSA-N 460.604 1.327 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3ncn[nH]3)C2)cc1OC 222571866 UCRAPDMJMABNCF-CYBMUJFWSA-N 455.562 1.131 0 40 JDAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@@H]3C[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 238900023 HSXIRKWLCJJTGC-PKJCVQNCSA-N 456.447 1.074 0 40 JDAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCC[C@@]3(CC2)Cc2c(O)nc(O)nc2O3)cc1 257280386 OKQDFERQSRIYCK-OAQYLSRUSA-N 462.528 1.115 0 40 JDAB O=C(CN1CCN(C(=O)C(=O)Nc2ccccc2C(=O)N2CCCC2)CC1)NC1CCCCC1 503624807 AVDJVKBYEIUYOD-UHFFFAOYSA-N 469.586 1.454 0 40 JDAB COc1cc(CN(C)C[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585270610 ADDUHCVVWLLPDS-XMMPIXPASA-N 457.575 1.269 0 40 JDAB COCC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@](O)(COc2cccc(F)c2)C1 585282441 KCTACSCURHRCAM-AREMUKBSSA-N 489.588 1.867 0 40 JDAB O=C(O)CCCCCOC(=O)C[C@H](NC(=O)CCCCCO)C(=O)OCCCCCC(=O)O 2060999819 UIKCJYBLCKKGPJ-KRWDZBQOSA-N 475.535 1.790 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)c(=O)n(C)c1=O 3420686 QLBARVTWCRDWBH-LBPRGKRZSA-N 491.957 1.184 0 40 JDAB CCn1c(CN2C[C@@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8778810 GIIIFYLIEBNGGE-QFIPXVFZSA-N 499.593 1.591 0 40 JDAB CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 9061009 XEFXKVGPWXXDIZ-DGCLKSJQSA-N 450.355 1.751 0 40 JDAB COC(=O)CN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 9172450 ZPZHBBAXJPYVCR-KRWDZBQOSA-N 455.492 1.977 0 40 JDAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)no1 9525900 XVQVUIALFSZONW-NSHDSACASA-N 455.254 1.965 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 9764131 WYFWSIWLRMWIKN-QHCPKHFHSA-N 471.579 1.996 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccccc2)CC1 9764191 YHESKYJWSMNTLX-QHCPKHFHSA-N 471.579 1.996 0 40 JDAB O=C(CNC1=NS(=O)(=O)c2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9783151 OJHMCIWJYNCCGJ-UHFFFAOYSA-N 489.513 1.252 0 40 JDAB O=C(NCCCn1ccnc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 9829372 UTYICVHJAHOQHK-NRFANRHFSA-N 468.533 1.801 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)CC1 10525611 YCHFPQVTRVYMKL-CQSZACIVSA-N 491.614 1.737 0 40 JDAB COC(=O)CNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 12507869 QMDISAZFKIGWIB-UHFFFAOYSA-N 452.432 1.958 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)cc1C(N)=O 12782779 ZWJMTDONNUCXQG-UHFFFAOYSA-N 473.555 1.056 0 40 JDAB C[C@]1(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)NC(=O)NC1=O 12914662 ZQPFHTTWJINOCK-HXUWFJFHSA-N 494.620 1.585 0 40 JDAB O=C(Cn1ccc(=O)[nH]c1=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12973851 FPQOSLDRJUNWCQ-MRXNPFEDSA-N 456.842 1.704 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)NC(=O)N[C@H]1CC 13031975 FDZICWHYZINVOD-KRWDZBQOSA-N 479.555 1.539 0 40 JDAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 13856694 ZRWVUEJAYZRGIJ-INIZCTEOSA-N 456.451 1.632 0 40 JDAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN([C@H]5CCS(=O)(=O)C5)CC4)c(=O)c23)cc1 14116329 LTMZNIUCCLTHNT-SFHVURJKSA-N 486.619 1.765 0 40 JDAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 14164263 XCQWJVLMNCMBIG-IAGOWNOFSA-N 499.636 1.355 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 15957673 RQIONDPFZNNKIT-PTNLABRWSA-N 476.533 1.498 0 40 JDAB biogenic COc1ccc(N2C[C@@H](NC(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)CC2=O)cc1OC 16047672 ZNFWZYFLDOYWBF-HNNXBMFYSA-N 476.511 1.456 0 40 JDAB CC[C@@H](C)N(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@H]1CCS(=O)(=O)C1 22122656 JJIGVPFUISSPBI-KGLIPLIRSA-N 471.580 1.616 0 40 JDAB CCCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(S(N)(=O)=O)ccc21 23044244 YGVRKQNYDDVRRK-LBPRGKRZSA-N 497.624 1.860 0 40 JDAB O=S(=O)(c1ccc(OC[C@H](O)CN2CCN(c3ccccc3)CC2)cc1)N1CCOCC1 25329422 AZQAZYFKYDDSGJ-OAQYLSRUSA-N 461.584 1.269 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1 36384434 CSDMSAWLNDBOQH-KBMIEXCESA-N 469.586 1.887 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 39978304 AWXODTHSERSMKB-OCCSQVGLSA-N 462.480 1.855 0 40 JDAB CC[C@@H](NC[C@H](O)CN(c1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O 95117137 CKYDTTXPYPONBJ-PZJWPPBQSA-N 463.556 1.962 0 40 JDAB COC(=O)CCC(=O)NCCN1C(=O)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 98002137 ZORWHHOMXHKUPT-RVDMUPIBSA-N 452.485 1.818 0 40 JDAB COc1ccc(CC(=O)/N=c2/sc3ccccc3n2C)cc1S(=O)(=O)N1CCOCC1 104991386 GPINZZXXSPPLAD-QURGRASLSA-N 461.565 1.939 0 40 JDAB COc1ccc(OC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223733039 VGGZWVBGPTWGER-OAHLLOKOSA-N 452.529 1.917 0 40 JDAB Cc1cc(Nc2ccc(C(=O)N3CC[C@H](n4cc(C)c(O)nc4=O)[C@@](C)(O)C3)cc2)nc(N)n1 257221894 DQZQMUZORIGRDF-SBUREZEXSA-N 465.514 1.520 0 40 JDAB Cc1nc2ccccc2n1CCC(=O)N1C[C@H](n2cnc3c(N)ncnc32)[C@@](C)(O)C[C@@H](O)C1 257247791 JANAYNNGCMSVOP-TWWFPWMWSA-N 464.530 1.042 0 40 JDAB Cn1cnc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)ccc21 257288977 PWMDNVKAEMQHBU-AVRDEDQJSA-N 453.499 1.223 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1 408654611 KMNNVHLEOBTKDM-AWEZNQCLSA-N 459.430 1.518 0 40 JDAB NC(=O)C1CCN(c2ccccc2NC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)CC1 500180651 GGDNOJROQIYUNQ-QHCPKHFHSA-N 475.549 1.803 0 40 JDAB CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 2218563 JVAKJVZVDBTRSW-VWLOTQADSA-N 476.441 1.725 0 40 JDAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(OC)cc2)CN1C(=O)c1cccn1C)C(C)C 4200881 WHFFQJFQMHIZPJ-DZFGPLHGSA-N 499.568 1.752 0 40 JDAB biogenic,in-vitro Cn1c(CNC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)nc2ccccc21 9157034 FQTRFXHIVCWWRQ-UHFFFAOYSA-N 483.550 1.972 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 9531631 AIUGEFDZPDUUBM-QMHKHESXSA-N 487.534 1.843 0 40 JDAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O 9713605 SWIIYYRGDGVSBO-UHFFFAOYSA-N 462.919 1.790 0 40 JDAB CN(C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)[C@@H]1CCS(=O)(=O)C1 9872079 PGLCFFGUOULGSX-CQSZACIVSA-N 487.625 1.740 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 11859337 UYUDIGUUPLMFIZ-UHFFFAOYSA-N 467.544 1.712 0 40 JDAB Cc1ccc(C(=O)CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12849470 ZLMGBCUOFLMGJN-UHFFFAOYSA-N 478.505 1.645 0 40 JDAB CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)NC1CC1 13627924 GPKZYLODGCGCPW-YWZLYKJASA-N 451.589 1.905 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)CC2)cc1 13668981 NWDRQHLGCCQJAU-UHFFFAOYSA-N 479.624 1.911 0 40 JDAB Cc1ccc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)o1 14169809 RDNSMYATCFIQCQ-UHFFFAOYSA-N 463.556 1.714 0 40 JDAB O=C1NC2(CCCC2)C(=O)N1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14229592 HLDIBLLPJHNURB-UHFFFAOYSA-N 456.934 1.830 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969633 IBJQJMXXEBRGSG-BKJGLDIHSA-N 466.925 1.487 0 40 JDAB biogenic Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1 17012749 SSNQDZWFCNFCQR-UHFFFAOYSA-N 487.367 1.967 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 17846140 DNHRQWPTNSWCME-NRFANRHFSA-N 479.624 1.664 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)c(=O)[nH]c1=O 20004846 NKLMNPSQMMHDMV-UHFFFAOYSA-N 458.906 1.703 0 40 JDAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1 23462200 AVSKKSJTZIVWFL-GOSISDBHSA-N 457.485 1.745 0 40 JDAB C[C@H](NC(=O)CN1CCN(C(=O)C(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1Cl 32851081 VFEMXMWPWHARPQ-AWEZNQCLSA-N 457.358 1.174 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1C 32911078 ACDIVDZPEKRMDM-CQSZACIVSA-N 453.517 1.034 0 40 JDAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1 32913134 NLGBVIRDWAVQTD-GOSISDBHSA-N 471.645 1.716 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)CC1 36625520 SUQMWVPLRAEVOO-NRFANRHFSA-N 461.515 1.355 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2C)CC(=O)N3)CC1 38828240 CFISGLQQZWPLQX-OAHLLOKOSA-N 453.499 1.922 0 40 JDAB Cc1cc([C@]2(C)NC(=O)N(CCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)c(C)o1 68833194 FQTDNBZESNFGAD-QFIPXVFZSA-N 477.539 1.763 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222796289 KDXJDEYXMZQIFS-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 222854382 ODDNYKILIHESJB-UHFFFAOYSA-N 497.595 1.748 0 40 JDAB CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO4)[nH]n2)cc1 257337454 YSUUCJIVFYNRRO-UNMCSNQZSA-N 492.598 1.539 0 40 JDAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(=O)n(-c2ccccc2)n1C 3228076 LOSRIMORWRZHSY-MRXNPFEDSA-N 486.550 1.919 0 40 JDAB O=C(CNS(=O)(=O)c1ccccc1Br)OCC(=O)N1CCc2ccccc21 3431869 HAQOMDLZLJLEJL-UHFFFAOYSA-N 453.314 1.860 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 8426484 RUYOUYFVXVRRBE-BUDOKORBSA-N 452.536 1.849 0 40 JDAB C[C@@H](O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O 8971117 HVOXVMJQPASPIQ-QQGDVQBRSA-N 450.451 1.317 0 40 JDAB biogenic O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 9586467 XDBVKKDXIBFWGS-UHFFFAOYSA-N 463.600 1.962 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 11859347 YNHTUNXOZFMHKA-UHFFFAOYSA-N 493.607 1.889 0 40 JDAB O=C(NCC(=O)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 12321342 PWJPXGJTDTYACU-CQSZACIVSA-N 451.574 1.221 0 40 JDAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 12564080 RSQQXBJMIKHICH-UONOGXRCSA-N 479.584 1.168 0 40 JDAB NC(=O)Cn1c(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)nc2ccccc2c1=O 12620152 WTBPKKRRNBVPLP-UHFFFAOYSA-N 491.577 1.651 0 40 JDAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(CC(=O)NC5CC5)CC4)c(=O)c3s2)cc1 12775593 HZWJQUWUZJLHIN-UHFFFAOYSA-N 481.578 1.556 0 40 JDAB Cc1cccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 13001262 CEBUWLBESGUGLW-UHFFFAOYSA-N 479.624 1.813 0 40 JDAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 13115159 AAPSGPVCHJCNKF-NHCUHLMSSA-N 471.579 1.350 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2cccc(Cl)c2)cc1 13673109 NLQSKBAUJRRBLJ-UHFFFAOYSA-N 451.932 1.845 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc1 14240877 QUSUZLCGDULRND-UHFFFAOYSA-N 493.655 1.227 0 40 JDAB O=C(CC[C@H]1Cc2ccccc2NC1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 14307414 AMFWCKWBHNJDFR-IBGZPJMESA-N 457.552 1.915 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 16025236 KLZCNRCJNIYBSI-ROZCVBBGSA-N 465.506 1.048 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1 16046952 UXPJSFAMVXPRBW-APWZRJJASA-N 460.556 1.447 0 40 JDAB Cn1cc(C(=O)N2CCN(CC(=O)NC3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839072 DPJGTOYEIHYATH-UHFFFAOYSA-N 462.554 1.492 0 40 JDAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 18054607 VGXGGOYZQNRSJP-GJZGRUSLSA-N 469.510 1.363 0 40 JDAB CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)C1=O 19124026 RETCICGIFBYVAJ-YWTKSJFSSA-N 488.541 1.763 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCNC(=O)c2cccs2)c(=O)[nH]c1=O 19167953 HISQKVPVVVIUKD-UHFFFAOYSA-N 471.539 1.180 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)CC1 19821433 ZHILWYIOTNSDQX-CYBMUJFWSA-N 475.452 1.892 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1 20031021 CWSMLLKRJFRHHC-UHFFFAOYSA-N 495.623 1.343 0 40 JDAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 21327786 CHVIIJKFTKZRGV-QGZVFWFLSA-N 476.551 1.807 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1 22912199 OCKIPENWJGNINQ-OAQYLSRUSA-N 478.659 1.125 0 40 JDAB CCN(CC(=O)NCc1cccs1)C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 23149818 LATOUTIQSUJTJL-UHFFFAOYSA-N 452.554 1.848 0 40 JDAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)C2=O 23881803 IDAHQIWYPJIWOT-QKFKETGDSA-N 476.505 1.560 0 40 JDAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN([C@@H]3CCS(=O)(=O)C3)CC1)n2CC 24137643 UDHJKXQNZRUYGX-QGZVFWFLSA-N 494.639 1.656 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1c(CN2CCOCC2)nc2ccccc2c1=O 25426716 XADRKRXUZDFBIA-UHFFFAOYSA-N 499.593 1.426 0 40 JDAB CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC 67287387 BUQSQNMBBHHTSA-NRFANRHFSA-N 491.541 1.722 0 40 JDAB COc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2C(=O)NCC(=O)NCC(=O)O)cc1 72238876 AQIQFUWEYDSOKK-UHFFFAOYSA-N 452.423 1.177 0 40 JDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 100772778 BFFAQLJHVQCQBQ-UUAJXVIYSA-N 457.568 1.409 0 40 JDAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCC[C@]3(CC2)Cc2c(O)nc(O)nc2O3)cc1 257280385 OKQDFERQSRIYCK-NRFANRHFSA-N 462.528 1.115 0 40 JDAB COC(=O)C[C@@H](c1oc(CN2CCN(C=O)CC2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O 524730437 JBTVCUFIFDMUCK-GOSISDBHSA-N 497.504 1.165 0 40 JDAB biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@H]21 604419377 GFKUWXDAFHPWSB-PEBXRYMYSA-N 499.545 1.512 0 40 JDAB CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccco2)C2(C(=O)NC(=O)NC2=O)[C@H]2c3ccccc3C=NN12 2218338 WVIZHSKMPAOOCS-IXDOHACOSA-N 450.451 1.830 0 40 JDAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2617391 WAPUFDBWEQICRC-UHFFFAOYSA-N 454.936 1.038 0 40 JDAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3221473 FADSFKQQLXIMOS-UHFFFAOYSA-N 464.455 1.958 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCOCCOCCOCC2)C(C)C)cc1 4178382 LXJUPBPZRAEDNZ-NRFANRHFSA-N 472.604 1.207 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1 8736141 HRAPZTACYIRRGY-FQEVSTJZSA-N 457.552 1.742 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1=O 8746232 UBGSWXFTJJFDSR-HSZRJFAPSA-N 485.518 1.430 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)n2N)cc1 9284835 RCDHUQYYIBFVSV-UHFFFAOYSA-N 488.595 1.293 0 40 JDAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)nc2c1 9467991 POHYSHPCEGCZOR-UHFFFAOYSA-N 471.491 1.851 0 40 JDAB O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9783659 YGTHTSZZGUNAME-UHFFFAOYSA-N 492.579 1.117 0 40 JDAB Cc1ccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9988018 WDRDGSNAUVSSLN-UHFFFAOYSA-N 460.508 1.058 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 12140282 DHSRKHRNYPKJHO-SFHVURJKSA-N 476.580 1.442 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(C)=O)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 12661524 MZXXWNWABKHVLS-ZGJYDULXSA-N 482.438 1.057 0 40 JDAB biogenic C/C=C/c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1 14158851 ITTIPPGAZMQUQE-VXKUCMKZSA-N 493.509 1.763 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)NCc1ccccc1 17186940 HDNKTMLDXAIDLH-UHFFFAOYSA-N 450.948 1.672 0 40 JDAB CCCN(C(=O)CSc1nnc(C(F)(F)F)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21253252 CVQZYCYODNIMJJ-UHFFFAOYSA-N 497.503 1.850 0 40 JDAB O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 21751381 DFAPWOQBCBJXFR-UHFFFAOYSA-N 464.551 1.974 0 40 JDAB O=C([C@H](c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCOCC1 22916416 GHKFYRYFYAACSY-NRFANRHFSA-N 453.568 1.474 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 23656364 OCMAPRLADOMLPE-UHFFFAOYSA-N 451.570 1.149 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)CC1 23880917 GIOOTLVYMFEKQS-QHCPKHFHSA-N 487.582 1.511 0 40 JDAB CCn1cc(C(=O)N2CCN(C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337306 QGJBLIWYEKGPHA-UHFFFAOYSA-N 481.022 1.455 0 40 JDAB COc1ccnc(N2CCN([C@H](C)C(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)CC2)n1 69351873 DCFUPQUWWHLCEU-CQSZACIVSA-N 482.994 1.538 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2C)cc1 225928006 TXDANWDBVMNRLW-UHFFFAOYSA-N 453.586 1.327 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@@H](C)[C@@H]24)CC1 257361293 XOYYBFLPFJVFEL-HUHJXSCPSA-N 483.521 1.381 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 886692 AXWHWJGLENRORE-INIZCTEOSA-N 497.595 1.509 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccco1 8015903 QRJQWUOFHYSSJS-ATGUSINASA-N 456.476 1.126 0 40 JDAB CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 8868143 FYPKLJZUFDBZSY-FYSJFMMDSA-N 474.561 1.890 0 40 JDAB COC[C@@H](C)n1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nc2ccccc2c1=O 9120316 ZOXGMPNNMWEMST-CQSZACIVSA-N 487.582 1.678 0 40 JDAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CNC(=O)C(=O)NC2CCCC2)cc1 9315361 DAOROSDYCQGVIS-UHFFFAOYSA-N 472.567 1.621 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)NCc3ccncc3)C2)cc1 9418478 BBPPIRKFHBZOLZ-SFHVURJKSA-N 460.556 1.314 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9439504 ABWWYJGPERZNDH-UHFFFAOYSA-N 495.579 1.517 0 40 JDAB C[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)c2ccccc2C1=O 9439550 DHJHXGOGSGMZEX-ZDUSSCGKSA-N 459.480 1.103 0 40 JDAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NC[C@@H]1CCCO1 9578731 HJCDTLZGVVQSTF-INIZCTEOSA-N 458.519 1.623 0 40 JDAB CCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC 10008943 FICCSGFFHRQRMB-UHFFFAOYSA-N 450.469 1.819 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 10209593 CIZDMFNYEWMXDK-HNNXBMFYSA-N 486.612 1.882 0 40 JDAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12780908 FRMKVOKKZXEFJW-GHTZIAJQSA-N 451.589 1.898 0 40 JDAB COc1ccc(OC)c(CN2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)c1 12911934 QSGKGVHDBDWJJD-UHFFFAOYSA-N 458.559 1.993 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15959168 JJMPDQAERXSDPT-WEFZHDDSSA-N 463.490 1.279 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15968723 WPIKQHOXASTHMB-PTNLABRWSA-N 460.534 1.532 0 40 JDAB biogenic COc1ccc(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)o2)cc1OC 16046420 JTASEJIULJZYHJ-UHFFFAOYSA-N 475.527 1.827 0 40 JDAB CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)Nc2cc(C)ccc2C)c(=O)n3C)CC1 17026362 PNQREUWOUQBIKJ-UHFFFAOYSA-N 478.553 1.328 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 17192610 OVTOXZHFSDKVRW-UHFFFAOYSA-N 478.490 1.694 0 40 JDAB O=S(=O)(CCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Oc1ccccc1 19111279 YWZLTNZOHOYUBK-UHFFFAOYSA-N 468.582 1.406 0 40 JDAB O=C(C(=O)N1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1)N1CCOCC1 23995891 WCVAZOFSLHZANG-UHFFFAOYSA-N 485.541 1.294 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)C1=O 24768166 CNLKTMYUXAEHPJ-JLTOFOAXSA-N 462.553 1.647 0 40 JDAB COc1ccccc1CNS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 31772786 QPEJKJBNETVWLB-KRWDZBQOSA-N 459.567 1.135 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)C1 31772829 BPZIKZPPAOWLPS-NRFANRHFSA-N 498.648 1.154 0 40 JDAB COc1ccc(NC(=O)C(=O)N[C@H](CO)Cc2ccccc2)cc1N1CCCCS1(=O)=O 40268495 IHFXCRJCAUNOOF-SFHVURJKSA-N 461.540 1.284 0 40 JDAB CC(C)CN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 58450215 RBRSKQDJEAUHRW-UHFFFAOYSA-N 472.590 1.292 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 84403030 BJTYKMSBJUTKTO-WOJBJXKFSA-N 459.568 1.819 0 40 JDAB COc1ccc(C(N)=O)cc1N1C(=O)[C@H]2SC(N)=C3C(=O)Oc4ccccc4[C@@H]3[C@H]2C1=O 101363518 UYUCFVCBNUSUOY-INMHGKMJSA-N 451.460 1.272 0 40 JDAB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@]23CCCCCC[C@@]12[C@H](C(=O)OC)C(O)=C3C(=O)OC 103110561 LHNNGXJHBIKRPZ-ZDEDCHIWSA-N 452.456 1.889 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2 222810535 UXMAEYHUDITMQJ-INIZCTEOSA-N 491.566 1.743 0 40 JDAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223537535 UJZFHSOCTYPZTF-QFIPXVFZSA-N 477.583 1.419 0 40 JDAB COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1N1C(=O)CCC1=O 225798548 DOJDSDIXMUUTKU-UHFFFAOYSA-N 493.563 1.350 0 40 JDAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 245237788 WYQKVUNRNHVFKX-MSOLQXFVSA-N 462.641 1.807 0 40 JDAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3C(=O)COCC3=O)C2)n1 257207364 BHKYNUKFFFNXIA-MRXNPFEDSA-N 471.945 1.954 0 40 JDAB CC(=O)N[C@@H](CSc1cc(NS(C)(=O)=O)c(Oc2ccc(O)cc2)cc1N)C(=O)O 504623589 LAPPXTHNOPTGSG-HNNXBMFYSA-N 455.514 1.820 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1OC[C@H](N)CC(C)C)C(=O)O 2037879712 MDISMZUACUJJRK-IDVHHABFSA-N 499.008 1.682 0 40 JDAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)N1CCCC1 3379671 UQJMKXYNKZXXMW-CYBMUJFWSA-N 458.496 1.825 0 40 JDAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3429537 ZLBGZFJFHWZIIV-UHFFFAOYSA-N 455.492 1.645 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCc1ccc2c(c1)OCO2 9577689 HQRKVVWTFOGKKK-HXUWFJFHSA-N 493.513 1.033 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1 12461953 ZKLDACKJLQFITR-UHFFFAOYSA-N 464.544 1.209 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[nH]2)CC1 13144041 NDLADBRVBOGBPF-UHFFFAOYSA-N 456.528 1.810 0 40 JDAB COc1cccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)c1 13151062 STBAIIWBWSKXHE-HXUWFJFHSA-N 475.567 1.298 0 40 JDAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 13163706 LHOADUITDMCODP-NSHDSACASA-N 483.641 1.562 0 40 JDAB CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13503317 ZKWUHNRMXDBFIR-CNNODRBYSA-N 481.615 1.292 0 40 JDAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)c1OC 13564866 VYXXDZPROCWAEY-IBGZPJMESA-N 481.557 1.282 0 40 JDAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccncc1 13732005 VYZIXNCARQJSIM-UHFFFAOYSA-N 462.547 1.738 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032498 VZFGVKIJYCKASH-UHFFFAOYSA-N 469.585 1.320 0 40 JDAB COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1 20033250 FMYRLMUVOYOVLJ-UHFFFAOYSA-N 467.569 1.447 0 40 JDAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 27972283 NKJGQRZZJGMJTJ-UHFFFAOYSA-N 459.524 1.432 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)C2CCCC2)c(=O)[nH]c1=O 35488977 BOUWVXMPDKSEJY-IBGZPJMESA-N 482.585 1.107 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)c(C)cc2C)cc1 95117026 WLFNLYHYNQIYTI-MRXNPFEDSA-N 484.552 1.643 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CC[C@H](Cn3nnc4ccccc4c3=O)CC2)cc1 101371646 KGGFGXCZFSCQBU-HDICACEKSA-N 469.567 1.604 0 40 JDAB NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)N2CC[C@H](N3CCCC3=O)C2)c1 1638533136 JDWQTYONCDLHKT-VIFPVBQESA-N 450.742 1.587 0 40 JDAB COC(=O)c1cc2n(n1)CCC[C@H]2NC(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 1676594673 KYNDQKGUONPNGV-GOSISDBHSA-N 454.531 1.148 0 40 JDAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CO)C(=O)O)C3=O 1775963740 BDJOBHCJAFRCME-NGITXVRKSA-N 489.565 1.671 0 40 JDAB biogenic,in-vitro Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)no1 3361431 NTOLPYQHXAXCJZ-SFHVURJKSA-N 453.473 1.239 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 3378226 TUHPZJNNMXEIEP-UHFFFAOYSA-N 486.015 1.802 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(=O)[nH]c1=O 8724790 OJXAFMAXIBFRGK-UHFFFAOYSA-N 491.614 1.599 0 40 JDAB Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 9127805 GSSXNOLRVUIVKD-QHCPKHFHSA-N 452.467 1.588 0 40 JDAB O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 9447269 IGLWMBUEXFZYNE-DRKJMRBYSA-N 481.436 1.340 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)NCc1ccco1)n2C 9635306 DAJUNHKZZSIGFL-UHFFFAOYSA-N 476.555 1.989 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10232169 CNTHVOYENYMSED-INIZCTEOSA-N 451.355 1.814 0 40 JDAB COCCN(CC(=O)Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 13510484 HPMRYPJBTGQBOK-UHFFFAOYSA-N 483.612 1.830 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1 15104756 RWMGVKRLRNJGDV-UHFFFAOYSA-N 489.598 1.909 0 40 JDAB CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)C1=O 19124034 RETCICGIFBYVAJ-DXMSMQRWSA-N 488.541 1.763 0 40 JDAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 20731343 YVRSBIIDBLHHKE-SUMWQHHRSA-N 456.362 1.861 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C[C@@H]3CCS(=O)(=O)C3)o1)CC2 21625470 OVEPTPRNVFQDMP-ZDUSSCGKSA-N 467.569 1.741 0 40 JDAB COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1 22609666 MLOKMYKMZMCQCC-NRFANRHFSA-N 483.544 1.312 0 40 JDAB CC(C)CN(C(=O)CN1CCN(Cc2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 22924187 PCMLRAKNLFAOAW-UHFFFAOYSA-N 470.618 1.582 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2)CC1 23243469 FBGFEAGYDDRQOO-UHFFFAOYSA-N 459.572 1.069 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)N1CCc1cccs1 23864677 CAFFZWKRTAZLBQ-UHFFFAOYSA-N 476.580 1.187 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 23880975 UPODRFZUZLNCQV-QHCPKHFHSA-N 486.550 1.189 0 40 JDAB Cc1nc(-c2ccccc2)ccc1C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 24837734 WKSHTMGUNPYOPN-UHFFFAOYSA-N 467.551 1.641 0 40 JDAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C 33618034 AAIVSAUIAOOISI-UHFFFAOYSA-N 462.524 1.782 0 40 JDAB O=C(CN1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1cccc(F)c1 35336531 LRRLHLGOUJOKIJ-UHFFFAOYSA-N 459.522 1.553 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC[C@H]2CCCC[C@@H]21 35349139 JBKPPULHPCJIDB-QUCCMNQESA-N 463.600 1.945 0 40 JDAB CN1CCN(C(=O)[C@H]2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)c3ccccc3O2)CC1 40119318 HJPNZMBBWIYYPL-OAQYLSRUSA-N 462.506 1.241 0 40 JDAB CSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1 40146898 MFKWICVNWUGPBU-ZDUSSCGKSA-N 453.007 1.337 0 40 JDAB CCOc1ccc(NC(=O)C2(NC(C)=O)CCCCC2)cc1S(=O)(=O)N1CCOCC1 40151259 SRZKPZZIWYGMFZ-UHFFFAOYSA-N 453.561 1.884 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 56907984 BHEINVPJRREWIW-SFHVURJKSA-N 470.551 1.928 0 40 JDAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCCC[C@@H]3CNC(N)=O)cc2)cc1 69489049 MZFJNTJCPITXSR-MRXNPFEDSA-N 467.569 1.974 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc2c(c1)OCO2 224729810 WTJGRBKKMBYOED-UHFFFAOYSA-N 475.567 1.720 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)c1 408655826 MKQUTNVRRURXIV-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB O=S(=O)(c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)o1)N1CCCC1 642620854 GYRWHSCXRUOJHB-UHFFFAOYSA-N 475.539 1.849 0 40 JDAB Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2 643566008 NOICUYVVMUZYNV-XZOQPEGZSA-N 498.624 1.442 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O)[C@H]1CCS(=O)(=O)C1 2662180 QBXYZBMOLGFNHT-KPZWWZAWSA-N 462.355 1.796 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9245191 NZKNCFZQNIGSNJ-DEOSSOPVSA-N 483.546 1.674 0 40 JDAB Cc1ccc2nc(COC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)cc(=O)n2c1 9465059 AXRDGFVVIUGDKO-QFIPXVFZSA-N 487.534 1.820 0 40 JDAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 10933458 QPGFIIORHLQBSQ-UHFFFAOYSA-N 463.487 1.737 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1OC 12342415 WSLMFUJSDKCTKY-UHFFFAOYSA-N 482.580 1.906 0 40 JDAB CCn1c(-c2ccccc2)cn2c3c(=O)n(C[C@@H](COC(C)=O)OC(C)=O)c(=O)n(C)c3nc12 12523795 SZQMKQVSHOJICD-KRWDZBQOSA-N 467.482 1.331 0 40 JDAB CCCn1c(CCC(=O)NC[C@H]2COc3ccccc3O2)nc2cc(S(N)(=O)=O)ccc21 12556625 INDVMPYGYVPFHM-HNNXBMFYSA-N 458.540 1.983 0 40 JDAB Cn1cnc2c1c(=O)n(CCCSc1nc3ccccc3c(=O)n1Cc1ccco1)c(=O)n2C 12578942 KQQJGHQJRZGREI-UHFFFAOYSA-N 478.534 1.967 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 12753447 UPWSOMOTVOVJPC-UHFFFAOYSA-N 453.476 1.696 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3cc(C)on3)c2)CC1 12845554 SGQKCWLSGFZVPA-AWEZNQCLSA-N 464.500 1.020 0 40 JDAB COc1ccccc1/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c1ccccc1OC 12984485 SRALWFJELRENPI-PHEQNACWSA-N 496.516 1.749 0 40 JDAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 13040463 OYKZBFZOUIKKIV-UHFFFAOYSA-N 470.551 1.995 0 40 JDAB CN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 13117343 KMDINHWPVVPSMU-WMZHIEFXSA-N 455.536 1.322 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13509173 QGABRQPGBBNHRX-HYBUGGRVSA-N 481.553 1.951 0 40 JDAB O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 15779781 XVZSFJQXPLOMNX-UHFFFAOYSA-N 493.541 1.775 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc3nsnc23)CCN1S(=O)(=O)c1cccc2nsnc12 19103261 FLRCOMWYPUEOKT-NSHDSACASA-N 496.621 1.780 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 20031559 LXHAIQNTLRWNQG-JOCHJYFZSA-N 487.603 1.848 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(CCN2CCCC2)CC1 23257241 QRGVKZQQIPVIBL-UHFFFAOYSA-N 453.513 1.933 0 40 JDAB O=C(CSc1nc(/C=C/c2cccs2)n[nH]1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 25007028 QYGGRNSHQCHQAK-RDFMZFSFSA-N 453.615 1.460 0 40 JDAB COc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1 26106027 BYPSEXRDRPKVBN-UHFFFAOYSA-N 481.596 1.496 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)ccc1OC 26177376 SUVCIDSNWULIRY-UHFFFAOYSA-N 483.612 1.742 0 40 JDAB CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1 36370493 BKPBMGLWWFDMJJ-UHFFFAOYSA-N 476.537 1.310 0 40 JDAB COC(=O)c1sccc1S(=O)(=O)NCC1CCN(C(=O)c2cccn(C)c2=O)CC1 43959988 OIOIOUMVRMXAKW-UHFFFAOYSA-N 453.542 1.064 0 40 JDAB COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57478321 XWENHCCRDVFQLW-HXUWFJFHSA-N 454.483 1.527 0 40 JDAB OC[C@@H]1O[C@H](CN(Cc2ccccn2)Cc2ccccn2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O 67890400 MLOHWSGZJNFLRU-CFBHAYGYSA-N 490.608 1.185 0 40 JDAB biogenic,in-vitro CCc1cccc2c1NC(=O)[C@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 105380885 CPBSHRHZWWGOEB-KSNZXIMHSA-N 463.490 1.279 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222515988 IOCODIZRHSNESR-CQSZACIVSA-N 481.958 1.998 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCOCC1 223850416 QWKSHMIHFREZNN-HNNXBMFYSA-N 482.580 1.611 0 40 JDAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)s1 225029142 PKUKDEHRLORRAW-UHFFFAOYSA-N 458.543 1.739 0 40 JDAB CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)COc3ccc(CN4CCCC4)cc3)C2)ncn1 257260984 LFIGXUICANNMBR-RUZDIDTESA-N 468.602 1.983 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C 408592927 MIHAHOOWAQYQKB-KRWDZBQOSA-N 475.567 1.744 0 40 JDAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)c1 409263541 HNMIDFDTIWTBSX-UHFFFAOYSA-N 475.976 1.939 0 40 JDAB CC(=O)N1c2ccccc2[C@]2(O)C[C@@H]3C(=O)N(C(=O)c4ccccc4N(C)C)[C@@H](C)C(=O)N3[C@@H]12 1772591615 IBOZTVNDYCXXKZ-SFYKUGJJSA-N 462.506 1.305 0 40 JDAB CCc1ccc(OC[C@H](N)CC(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c1 2037879906 WVRGHUBXSSCVQK-HOJAQTOUSA-N 465.591 1.707 0 40 JDAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 2618957 PPDKPGMBONAOOE-UHFFFAOYSA-N 470.463 1.723 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2N1 2654530 FTUTUANBLLAHIW-UHFFFAOYSA-N 478.454 1.217 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 8611369 NODXVVMLKONWMV-QGZVFWFLSA-N 492.548 1.586 0 40 JDAB Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O 9156851 SCHOUZXECCBBPI-UHFFFAOYSA-N 481.586 1.582 0 40 JDAB O=C(Cc1cn2ccsc2n1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9319106 IBLFCMHQPBYBKO-ZDUSSCGKSA-N 454.555 1.042 0 40 JDAB O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1ccc2c(c1)OCCO2 9419534 AHJNYVWFXJZLDD-UHFFFAOYSA-N 450.495 1.983 0 40 JDAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 9460234 ACSFQRDEPWWZGH-QGZVFWFLSA-N 456.630 1.869 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCn3c(C)csc3=O)CC2)c(C)c1 9464860 OPZSYOGRISGKMW-UHFFFAOYSA-N 481.596 1.301 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4cccc(C(C)=O)c4)C3=O)CC2)cc1 9494762 TXDLIDIXXGMZIU-QFIPXVFZSA-N 485.562 1.926 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)ccc1F 9577924 SEISKIIYLNYWBL-LJQANCHMSA-N 467.494 1.443 0 40 JDAB NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9585292 MMBRXUCUAHNSKW-IBGZPJMESA-N 473.551 1.071 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1C 9600500 UJAORFYXAMBBJE-IBGZPJMESA-N 481.958 1.437 0 40 JDAB CC(C)CN(C(=O)CSc1nnc(C(F)(F)F)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9703542 KRZFKRBRNNXDQU-UHFFFAOYSA-N 477.513 1.703 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)n(C)c1=O 9795399 SPFLCTPWPQLVEC-ZDUSSCGKSA-N 454.537 1.935 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1 12849896 VZQWLKRPMBWXJI-AOMKIAJQSA-N 464.588 1.631 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 13000026 QTCZIXGXKBHEKP-BNGSBABLSA-N 493.630 1.900 0 40 JDAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)cc1OC 13134829 KKUYKVFLBYUHIM-NSHDSACASA-N 478.556 1.443 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1C 20802893 YDJAJUOCQIMDBH-QHCPKHFHSA-N 481.572 1.920 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)ccc1OC 22116889 STDQVCQOFAJFJY-UHFFFAOYSA-N 499.549 1.977 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2 22908871 IRQRMRNUKCLRSC-UHFFFAOYSA-N 486.594 1.972 0 40 JDAB CCCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23682000 HNMFTPSGSHKLTK-NYHFZMIOSA-N 457.556 1.364 0 40 JDAB CCCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23682004 HNMFTPSGSHKLTK-QRQCRPRQSA-N 457.556 1.364 0 40 JDAB COc1ccc(N2C(=O)C(=O)N(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1 23881128 WOKQHLGNOIOHLD-UHFFFAOYSA-N 490.513 1.484 0 40 JDAB CCOC(=O)N1CCC(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)CC1 67239744 KOZYVSJJKCYNOE-UHFFFAOYSA-N 454.483 1.542 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)N[C@@H](C)c4cccc(OC)c4)c(=O)c3s2)CC1 67319328 KOCIWUYZOIDKIV-HNNXBMFYSA-N 456.572 1.881 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1C 226084603 RFUCGRZZOQMFFF-OAHLLOKOSA-N 453.590 1.739 0 40 JDAB CC(C)(C)c1ccc(CN2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)c(OCC(N)=O)c1 257287415 PPXFCLBFOHFHRX-REWPJTCUSA-N 497.658 1.272 0 40 JDAB CC(=O)N[C@@H]1CO[C@@H]2CCCN(Cc3ccc(OCCN4CCOCC4)cc3)[C@@H]2C[C@@]1(C)O 257304983 SNYKWYBWGCWASZ-ZGFBMJKBSA-N 461.603 1.407 0 40 JDAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 260892566 ZUKLPMYTCBKEKK-KRWDZBQOSA-N 473.617 1.028 0 40 JDAB Cn1cnnc1C1CN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1 643558366 JVYJBZBHFMYEBL-UHFFFAOYSA-N 480.613 1.745 0 40 JDAB Cn1c(=O)c2c(nc(N3CCCCC3)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O 9156872 NILSXGXSQPWMHQ-UHFFFAOYSA-N 467.559 1.192 0 40 JDAB COc1ccc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1S(=O)(=O)N1CCCCC1 9411666 VPJSTFQGQLESIO-MRXNPFEDSA-N 496.615 1.766 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1 9883273 SBQIGJYEAVCGDB-UHFFFAOYSA-N 451.476 1.053 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)c(OC)c1 12445507 XTCGCCIZSPAWRU-UHFFFAOYSA-N 495.536 1.686 0 40 JDAB O=C1c2ccccc2C(=O)N1CCc1nnn(C[C@@H](O)COc2ccc(Br)cc2)n1 12793613 QANQVXVXSUGTPT-CQSZACIVSA-N 472.299 1.714 0 40 JDAB COc1cccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1 13097755 YCSZVTNGGWUPNU-QFIPXVFZSA-N 458.540 1.426 0 40 JDAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2c(c1)OCO2 13146313 WYTCHEHHQMSTLA-CYBMUJFWSA-N 480.470 1.759 0 40 JDAB Cc1csc2nc(CSc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)cc(=O)n12 13150106 XZFPRSHGQOUGPR-UHFFFAOYSA-N 458.569 1.995 0 40 JDAB CC[C@@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502889 QZUNIGIMRIRUKK-HKUYNNGSSA-N 453.605 1.974 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)c2ccccc2O1 14246399 OLPAOWHLKVMTRM-JOCHJYFZSA-N 485.562 1.830 0 40 JDAB CSCC[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(C)cc(=O)oc2c1 15722356 SBIKNEVHKGLANK-IRXDYDNUSA-N 460.556 1.228 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969932 JLRMLSBSAUWVEO-VLMJQKPGSA-N 460.534 1.532 0 40 JDAB biogenic CCn1c(=S)sc2c(=O)[nH]c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc21 17113108 FOTZYUHSOYPKTG-UHFFFAOYSA-N 485.638 1.634 0 40 JDAB COCCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851467 PXQNRMHOISOLQA-NRFANRHFSA-N 486.544 1.687 0 40 JDAB Cc1nc(COc2ccccc2C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)no1 23694009 YUXHVCCHWDBLRS-UHFFFAOYSA-N 472.523 1.908 0 40 JDAB O=C(c1ccccc1)N1CCN(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)CC1 35362722 FYQYNHWSZSVYQK-LJQANCHMSA-N 461.609 1.722 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2)CC1 36452479 AMQCEZGHMGWEAZ-UHFFFAOYSA-N 495.652 1.398 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc(CN3CCOCC3)c1)O2 38831858 SAVSXJMSJDXXTI-QFIPXVFZSA-N 459.568 1.671 0 40 JDAB CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)CCNC(=O)c1ccc(Br)cc1 58392421 JXMZEAQEZFELPE-QGZVFWFLSA-N 453.381 1.628 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@@H]3C2=O)cc1 95474711 VNUCRUYLVNNXTM-ZOBUZTSGSA-N 451.460 1.230 0 40 JDAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccc4c(c3)OCO4)no2)C(=O)N1c1ccc2c(c1)OCO2 101186295 VXYALICJXDDGIB-MSOLQXFVSA-N 462.378 1.687 0 40 JDAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(N)C(=O)[C@H]54)[C@H]23)ccc1O 226778222 ZBGVOWQPHBZBJO-YWLLXBLWSA-N 459.549 1.888 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 408703338 PQCNQUHHYYZLKL-UHFFFAOYSA-N 466.512 1.899 0 40 JDAB Cc1cc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)ccc1F 8604815 CBZIKRGEHKYWIH-UHFFFAOYSA-N 462.503 1.322 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Br)o1 9464052 PQBBYYNBOKDOML-MDWZMJQESA-N 482.356 1.917 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9609018 OCJQWXFVKSIMKN-MRXNPFEDSA-N 493.563 1.479 0 40 JDAB COc1ccc(C2=NN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)[C@H](c3ccco3)C2)cc1 9796429 UKOPJIDJXIXSQJ-KRWDZBQOSA-N 462.466 1.413 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9807332 ZXXLFCRQDJXYJT-FQEVSTJZSA-N 473.595 1.940 0 40 JDAB C[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)N1C(=O)c2ccccc2C1=O 12311576 MMVNMYWQLMLAMB-LBPRGKRZSA-N 493.925 1.757 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 12745225 ZWYDPNCONZWBQM-CHWSQXEVSA-N 480.992 1.171 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 12802316 XYVZETFQSIFHOZ-PSLXWICFSA-N 474.481 1.193 0 40 JDAB O=C(Cn1ccc(=O)[nH]c1=O)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 14021948 OVGVZLKFTADWOY-UHFFFAOYSA-N 457.464 1.146 0 40 JDAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1 16035713 RUQQFQQMPXBOBR-QAJFTPDKSA-N 463.556 1.676 0 40 JDAB COc1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1S(=O)(=O)N(C)C 16818673 LXPXYNZNUNNWCQ-UHFFFAOYSA-N 477.568 1.609 0 40 JDAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1 17207567 LVUAWOVFCMFKQR-UHFFFAOYSA-N 481.600 1.751 0 40 JDAB Cc1ccccc1N(CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)S(C)(=O)=O 29986914 NBQKHWPFSADWNN-UHFFFAOYSA-N 460.556 1.670 0 40 JDAB Cc1ccc(-c2cc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325558 JPFRKGNJGQYJBX-IRXDYDNUSA-N 451.570 1.477 0 40 JDAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945901 WQPDFQJJMWQSSH-NRFANRHFSA-N 485.560 1.527 0 40 JDAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)C2CCN(CC(F)(F)F)CC2)CC1 62566391 OUVTXNFWHLEYDP-UHFFFAOYSA-N 495.520 1.790 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1 62728238 UCNZYHBYNMRYDJ-UHFFFAOYSA-N 479.449 1.473 0 40 JDAB COC(=O)c1cnc(N2CCC(C(=O)NCc3ccco3)CC2)c(S(=O)(=O)N2CCOCC2)c1 83891644 DXKDYNQISTVXQW-UHFFFAOYSA-N 492.554 1.015 0 40 JDAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 84487286 LLCHTTJGERFTDE-NQIIRXRSSA-N 451.589 1.898 0 40 JDAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 102901766 XINWTQSDLQJQMT-ZIAGYGMSSA-N 468.915 1.567 0 40 JDAB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@]4(O)CC(=O)C[C@H]5OC(C)(C)OC[C@]54[C@H]3[C@@H](O)C[C@]12C 119161100 OGGZMHPAAAAXHP-YSESLEALSA-N 466.571 1.720 0 40 JDAB COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 225674450 WZDNZPSFJXGQAE-MRXNPFEDSA-N 473.551 1.782 0 40 JDAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(N)C(=O)[C@@H]54)[C@@H]23)ccc1O 245319035 ZBGVOWQPHBZBJO-UIPIKNAPSA-N 459.549 1.888 0 40 JDAB Cc1cn([C@H]2COC3(CCN(C(=O)c4cccc(OCC(=O)O)c4)CC3)C[C@]2(C)O)c(O)nc1=O 257230675 GDJNXPZERJSCCB-MBSDFSHPSA-N 487.509 1.108 0 40 JDAB CCCc1cnc(Nc2cccc([C@]3(CO)CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 585262695 TXYOMCSZSMSTMH-HXUWFJFHSA-N 478.600 1.876 0 40 JDAB CC(=O)N(C)[C@@H]1CO[C@@H]2CCN(CC3(O)CCN(c4ccccc4F)CC3)C[C@@H]2C[C@@]1(C)O 585282595 HRZDHXOIVRXBII-GDKQOWJMSA-N 463.594 1.866 0 40 JDAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)C1 590497537 OAYIGPVYYLYLLA-LBPRGKRZSA-N 477.572 1.616 0 40 JDAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2 2640725 UEUCMQYIFXUTKN-UHFFFAOYSA-N 488.440 1.962 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC(=O)Nc3ncc(C)s3)C2)cc1 8990202 HNGNEXKHXXHARZ-AWEZNQCLSA-N 452.558 1.616 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 9376344 ABYBTVJAQIOWDY-HSZRJFAPSA-N 485.518 1.777 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)NC(=O)N[C@@H]1C 9466680 UQJBAFNLSUJLKU-CYBMUJFWSA-N 453.517 1.392 0 40 JDAB CCn1c(COC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9467022 MEKWGJIJLMDCIS-BHYGNILZSA-N 490.582 1.913 0 40 JDAB O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577963 BAPAYYJYPKNEDP-LJQANCHMSA-N 465.959 1.552 0 40 JDAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9948801 ONOCPCGMASLYNA-OPAMFIHVSA-N 461.540 1.175 0 40 JDAB COC(=O)/C(=C/NC(=S)N/C=C(\NC(=O)c1ccccc1)C(=O)OC)NC(=O)c1ccccc1 12338586 OPLWMJJYNDFXJP-JTFWXBGUSA-N 482.518 1.339 0 40 JDAB CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 12412331 AWZCSMNWVIMYFH-SFHVURJKSA-N 470.511 1.605 0 40 JDAB biogenic,in-vitro CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(S(C)(=O)=O)c1 12558141 HRCYOOOJAMDLAF-UHFFFAOYSA-N 476.573 1.144 0 40 JDAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCN(c2ncccn2)CC1 12640019 CPPKBRMPSYITKL-UHFFFAOYSA-N 486.598 1.060 0 40 JDAB Cn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccccc21 12767736 KSGFFFBHIKUEGT-UHFFFAOYSA-N 464.494 1.541 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 12883032 WIIFZSHMXMVSCO-WYMULPSZSA-N 491.500 1.818 0 40 JDAB biogenic C[C@]1(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)CCS(=O)(=O)C1 13120630 BCECGLSAASFNLP-IBGZPJMESA-N 487.625 1.788 0 40 JDAB Cc1c(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 13625175 VCOKITZPGJJKOP-ZWKOTPCHSA-N 459.520 1.933 0 40 JDAB Cc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)NCc1ccccc1 14198235 WFIPQUMYNQXJKZ-NRFANRHFSA-N 491.635 1.418 0 40 JDAB COCCCN(C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14245060 IORQUKGTNNGFKP-SFHVURJKSA-N 495.511 1.802 0 40 JDAB COc1ccc(C)cc1N1C[C@H](C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1=O 16695624 YLMFZSHXUOJBEP-WZONZLPQSA-N 479.533 1.867 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c(OC)c1OC 16945028 KEVBQMKMAYUKJF-UHFFFAOYSA-N 489.550 1.988 0 40 JDAB CC[C@H](C)N(C(=O)COC(=O)Cc1c(C)nc2nc(SC)nn2c1C)[C@@H]1CCS(=O)(=O)C1 19614972 XRLPWKJGISLLMH-SWLSCSKDSA-N 483.616 1.363 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1 19797317 GIDAVQIHGCMLHS-VXKWHMMOSA-N 475.592 1.898 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CSc2nnc3nc(C)cc(C)n23)cc1 19819754 BQRFCNPPQJNYAV-GOSISDBHSA-N 495.565 1.392 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1 20032785 BNVHDLRKCSWDSI-UHFFFAOYSA-N 483.612 1.629 0 40 JDAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(CC(=O)N2CCOCC2)CC1 20718310 YQXCVSLFYDZORN-IBGZPJMESA-N 465.348 1.533 0 40 JDAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1 22233684 QJCPTWWVZOCLRO-UHFFFAOYSA-N 463.531 1.895 0 40 JDAB COc1ccc(C)cc1N1C(=O)C[C@@H](N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 22575544 RMBOSSIENYDXAF-XMSQKQJNSA-N 465.506 1.620 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(OC)cc1 22753359 DLHNEOCEQYFWET-DHIUTWEWSA-N 494.548 1.948 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c1=O 24844568 ICQOIWPSALORHI-UHFFFAOYSA-N 499.593 1.773 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)C[C@@H](C)O1 30665757 PWPPBTMMWYZOPU-KDURUIRLSA-N 494.658 1.602 0 40 JDAB CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc21 32736690 IOUYDLDNEVJJFA-UHFFFAOYSA-N 472.523 1.771 0 40 JDAB CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccc(C(=O)O)c2)C1 35415740 GIQKVWOWRJXACL-WMLDXEAASA-N 459.524 1.958 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc3c(c2)OCO3)cc1C 54093189 SQKYLKPCFSFPJH-JXFKEZNVSA-N 453.538 1.461 0 40 JDAB CC(=O)N1CCc2cc(N[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 57717353 LTZKXJHOTHBOJU-KRWDZBQOSA-N 456.568 1.929 0 40 JDAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 101186289 VXYALICJXDDGIB-ZWKOTPCHSA-N 462.378 1.687 0 40 JDAB COCCn1cnc2cc(C(=O)N[C@H]3CCC[C@H](n4cnc5c(N)ncnc54)[C@H]3O)ccc21 257210613 BVJZWSLLMNUCCP-FNHZYXHNSA-N 450.503 1.289 0 40 JDAB O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(C1)CN(S(=O)(=O)c1ccccc1)C2 604381005 ATSBYIXPGVAHOV-LJQANCHMSA-N 461.971 1.940 0 40 JDAB biogenic,in-vitro CC(C)NC(=O)c1nnc(N2CCO[C@H]([C@@H]3CCCO3)C2)n1Cc1ccc(S(C)(=O)=O)cc1 1509696739 PWGGQILZNQSYHM-OALUTQOASA-N 477.587 1.252 0 40 JDAB CCN(C(=O)CO)c1c(N)n(Cc2ccccc2)c(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c1=O 3342892 LHCUIEWOBHRMQO-UHFFFAOYSA-N 479.537 1.241 0 40 JDAB CCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3nc(N)cc(N)n3)n2C)nc1C 6147851 KDPDJDUSMBDOMK-UHFFFAOYSA-N 495.616 1.734 0 40 JDAB CC(=O)N[C@H]1[C@@H](Oc2ccc(Cl)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8767349 WYEQTOCFACZKOK-UTBUEMAESA-N 457.863 1.375 0 40 JDAB CS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@H](Cc4c[nH]c5ccccc45)C3=O)ccc21 8862455 FSZQGMGVCGRYJF-LJQANCHMSA-N 466.519 1.836 0 40 JDAB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9438615 XCYZJNRQDXRMDJ-UHFFFAOYSA-N 496.925 1.928 0 40 JDAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1 9703943 DJPRLDRQTBCRET-UHFFFAOYSA-N 468.491 1.946 0 40 JDAB CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 9715515 PBDRQCTVDNXHAQ-NRFANRHFSA-N 485.560 1.212 0 40 JDAB Cc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C 12532284 PXYBEVOAPNDRKD-YRNVUSSQSA-N 493.607 1.918 0 40 JDAB O=C(CSc1nnc2[nH]c3ccccc3n12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12545782 RPKUHODINAXFNS-LJQANCHMSA-N 478.534 1.814 0 40 JDAB O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 12883259 SOPIIKRTPFCYHC-UHFFFAOYSA-N 458.496 1.012 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)CC1 13102847 MULVMEBBUWNGRT-UHFFFAOYSA-N 463.538 1.669 0 40 JDAB CCOC(=O)C1=C(CN(C)Cc2ccnn2C)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 13960879 ZZIBRMJZRSBHOJ-OAQYLSRUSA-N 457.531 1.878 0 40 JDAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 15969433 ODSSGDXDVMWCPA-SJJHQCBESA-N 484.594 1.293 0 40 JDAB biogenic Cc1ccc(C)c(N(CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)S(=O)(=O)N(C)C)c1 19867438 MILFINFEYCIEPW-UHFFFAOYSA-N 494.639 1.756 0 40 JDAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1 20414486 YHDYFTJNHRWXBY-UHFFFAOYSA-N 466.006 1.147 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20611035 QKFJHLVMRDNTRF-JYISGYRJSA-N 468.897 1.145 0 40 JDAB biogenic CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCCCOC(C)C 20761876 BXJDUTMIOPYZGM-AOMKIAJQSA-N 476.574 1.876 0 40 JDAB biogenic O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 22809351 OAMQWYNDNLCBTK-UHFFFAOYSA-N 499.662 1.947 0 40 JDAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 24828527 BEDCGQWEKVNIHE-UHFFFAOYSA-N 466.516 1.627 0 40 JDAB CC(C)C[C@H](CNC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1 26304044 MZEAGNSHLWCMQI-HXUWFJFHSA-N 468.620 1.254 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)sc2c1CCC2 35307496 RBDJLINOMHEXPF-UHFFFAOYSA-N 462.597 1.422 0 40 JDAB CC1=NN(CCN2CCN(c3cccc(Cl)c3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 61971806 TWCZOSKTKZWMCQ-INIZCTEOSA-N 484.992 1.666 0 40 JDAB COc1ccc(CN2CCN(Cc3c(O)c(CN4CCOCC4)coc3=O)CC2)c(OC)c1OC 79474656 RMXKSNCBKXQUFP-UHFFFAOYSA-N 489.569 1.521 0 40 JDAB CCCCN(C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 102852385 BRZFCYRSQAPDMA-QZTJIDSGSA-N 481.553 1.475 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223442662 XVEXZNSPQLISKJ-NRFANRHFSA-N 476.599 1.861 0 40 JDAB CC1(C(=O)N2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)CCN(c2ncccn2)CC1 257273148 NFLKIWVZKBERNH-AREMUKBSSA-N 464.614 1.869 0 40 JDAB CN1CCN(c2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@H]3C(N)=O)cc2)CC1 257311223 UIMCBLZAVPGUGD-QHCPKHFHSA-N 450.587 1.049 0 40 JDAB COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)[nH]1 504867251 NMMFSCOQGAXTGR-UHFFFAOYSA-N 461.478 1.931 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c1 2645813 CYIFNDJHBACUTA-UHFFFAOYSA-N 479.445 1.660 0 40 JDAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)cc1C 3262925 WLDAFNBRWYSNBO-UHFFFAOYSA-N 477.546 1.957 0 40 JDAB CC(C)C[C@@]1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 3318311 CMMIECJNBPNMRS-HXUWFJFHSA-N 470.979 1.530 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 6073832 XHYKGPRZFDUFOT-UHFFFAOYSA-N 482.584 1.640 0 40 JDAB CCn1c(Cn2nnc(-c3ccsc3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8706397 LETBUDIDCXZUCQ-UHFFFAOYSA-N 459.557 1.840 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2Cc1ccc(F)cc1 9290926 MEIMNNJPYQNPSE-UHFFFAOYSA-N 462.529 1.975 0 40 JDAB O=C(COn1nnc2ccc(Cl)cc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9465750 SMNPZEJUBOMEFQ-UHFFFAOYSA-N 486.337 1.826 0 40 JDAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)N1CCOCC1 9596065 DDKYJSJMSXXQNT-GOSISDBHSA-N 463.556 1.876 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)CC1 10525612 YCHFPQVTRVYMKL-AWEZNQCLSA-N 491.614 1.737 0 40 JDAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(CC(N)=O)CC2)c1 10958812 FSDQXSXMGKUZTO-UHFFFAOYSA-N 479.002 1.840 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 11859354 NLIRYBUENCGTIH-UHFFFAOYSA-N 453.517 1.403 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1 11906115 PLOUKSJNBLYJRB-UHFFFAOYSA-N 454.526 1.291 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 12883010 WIIFZSHMXMVSCO-FKRWJQPVSA-N 491.500 1.818 0 40 JDAB biogenic CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2ccccn2)CC1 13073846 WRZJNYMXVSJXLV-KRWDZBQOSA-N 452.577 1.970 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 13165221 DUWBNSMDLGGOMX-LBPRGKRZSA-N 481.600 1.274 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 14249472 QGSTUOUOJLSFSG-MRXNPFEDSA-N 472.567 1.733 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 15941504 CUDQDMCWUWDVDI-SFHVURJKSA-N 491.013 1.961 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959584 YNIQIZNRUKXHJG-DJVOCCORSA-N 496.907 1.173 0 40 JDAB biogenic COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851540 SQPFUIHKHOBSEJ-HXUWFJFHSA-N 472.517 1.297 0 40 JDAB O=C1N[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(O)=Nc2ccccc21 32093995 RXUWNQBXDIHJIM-SFHVURJKSA-N 460.487 1.449 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)ccc1OC 32738757 OVDKLUUZCMXQED-KRWDZBQOSA-N 494.547 1.104 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1nnc(COc2ccccc2)n1 32768963 YWSLLDFSKAEANZ-KRWDZBQOSA-N 473.559 1.084 0 40 JDAB COC(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 32900020 CJWHQBHNRYGHAB-UHFFFAOYSA-N 464.565 1.657 0 40 JDAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)NCCc3ccccc3)CC2=O)cc1OC 32957335 SFRGMRHLWPOCQE-FQEVSTJZSA-N 454.523 1.997 0 40 JDAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc2c(c1)OCCO2 34863304 ARLNYJDHYUWZTN-INIZCTEOSA-N 489.550 1.578 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1 35301070 AKZLIPSQKLBPFH-UHFFFAOYSA-N 473.551 1.996 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)NCCc2ccccc2)CC(=O)N3)C1 36069586 AVSUBFDOBAGCCF-SJORKVTESA-N 467.526 1.334 0 40 JDAB CCOC(=O)O[C@H](C)OC(=O)[C@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1(C)C 36385314 PFOLLRNADZZWEX-YYZLIPTLSA-N 465.528 1.296 0 40 JDAB in-man COc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 36389971 KSEONPXBFJNDRS-IEBWSBKVSA-N 499.655 1.203 0 40 JDAB COCCNC(=O)Cn1cc(/C=C2\NC(=S)N(C)C2=O)c2cc(Br)ccc21 39556429 JKVWOOJROXKFKL-AUWJEWJLSA-N 451.346 1.854 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(=O)c2ccco2)CC1 57315284 XETUMMXOHZBWEE-KRWDZBQOSA-N 476.555 1.086 0 40 JDAB CCOC(=O)N1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1 67287755 DAJKESRHWCYNMD-LJQANCHMSA-N 462.503 1.259 0 40 JDAB COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(CC(=O)N(C)C)[C@@H]3CO)cc2)cc1 72321301 LSKHCQFRIAITPF-HYBUGGRVSA-N 455.511 1.225 0 40 JDAB biogenic,in-vitro CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 95482722 RSRJBWWBQLYSIX-MRXNPFEDSA-N 451.955 1.861 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224208522 GAJCQPVSEMJMLC-UHFFFAOYSA-N 490.003 1.552 0 40 JDAB CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 224237009 MJZMZFJTOOZLNS-OAQYLSRUSA-N 497.639 1.985 0 40 JDAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](CC(N)=O)C(=O)O 256027935 KFTADOIDFWZMSG-AWEZNQCLSA-N 459.480 1.611 0 40 JDAB CC(=O)N1c2ccccc2[C@]2(O)C[C@@H]3C(=O)N(C(=O)c4ccccc4N(C)C)[C@@H](C)C(=O)N3[C@H]12 1772591614 IBOZTVNDYCXXKZ-NFSSJOPUSA-N 462.506 1.305 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(Cl)ccc1OC[C@@H](N)C(C)C)C(=O)O 2037879887 VTZLWSQZVUWTOB-BVNXPQQUSA-N 484.981 1.291 0 40 JDAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NC(=O)Nc1ccc2c(c1)OCCO2 3381207 MEDMRBFAHXZXGI-UHFFFAOYSA-N 470.406 1.959 0 40 JDAB Cc1cc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)n[nH]1 8575422 OBPVIINVVFGRLC-UHFFFAOYSA-N 460.494 1.192 0 40 JDAB CCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8621753 WZODGRPKKOVSPD-UHFFFAOYSA-N 494.581 1.757 0 40 JDAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)C1 9156806 YHNJTMCGXOAFFC-HZPDHXFCSA-N 495.613 1.684 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2ncc(=O)c3ccccc32)c(=O)[nH]c1=O 9494708 KFCUMUCOGKOHGF-UHFFFAOYSA-N 474.521 1.862 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 9495950 DFHWEUYHNWGTGD-UHFFFAOYSA-N 494.570 1.155 0 40 JDAB CCCCn1nnnc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 9500937 AGHWPXUIANSSPJ-UHFFFAOYSA-N 465.561 1.836 0 40 JDAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2)C1 9716249 YSICCXYPNLWSOD-GJZGRUSLSA-N 497.595 1.322 0 40 JDAB O=C(CSc1nnnn1C1CCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9740681 YJURPMITXYACHF-UHFFFAOYSA-N 452.562 1.540 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9909916 WVAGVYNMTCQGLT-UHFFFAOYSA-N 493.607 1.838 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c(=O)[nH]c1=O 9959069 WQOSVDRTGJNDHW-UHFFFAOYSA-N 492.535 1.431 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 12873071 YSOOACILFCPYQL-UJAPCULTSA-N 477.473 1.653 0 40 JDAB biogenic CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 14245990 YPYNCGHCOIMWGI-JOCHJYFZSA-N 456.524 1.973 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959936 BWMVPJNRGUQRFV-LCPCHFLMSA-N 483.908 1.679 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969890 NAMMSLZIEDUSTO-DOGKRZLPSA-N 466.925 1.487 0 40 JDAB biogenic C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2Cl)C[C@@H](C)O1 16044630 VURLGVXRHADVDC-GASCZTMLSA-N 457.980 1.880 0 40 JDAB COC(=O)CCCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 18139906 SSXQHZWQGLTXLJ-UHFFFAOYSA-N 453.508 1.839 0 40 JDAB COc1ccc(CN(C)C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 19933239 VJHTWGWLJLRCNG-UHFFFAOYSA-N 450.513 1.900 0 40 JDAB COc1ccc([C@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)c(OC)c1 19960362 VAYNXMFEUJILQQ-QHCPKHFHSA-N 477.569 1.929 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 20032405 BJOXKSLLKRINRY-UHFFFAOYSA-N 467.569 1.250 0 40 JDAB COCCNC(=O)CSc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N(C)C)s1 22186329 NJZLHTCOJKWJLY-UHFFFAOYSA-N 471.626 1.783 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1 22623290 GDNOQWXCIJJZPO-CJTWTEFWSA-N 451.545 1.975 0 40 JDAB CCc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)N(C)C)cc1 22684472 FPOBXXAVNHXXCO-IFMALSPDSA-N 493.651 1.747 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1OC 22851629 PXTAWKASGMTVTD-GOSISDBHSA-N 463.556 1.700 0 40 JDAB CCc1cccc(OC[C@@H](O)Cn2c(NCCN(CC)CC)nc3c2c(O)nc(=O)n3C)c1 23115112 OHANGPWJLZQUMJ-KRWDZBQOSA-N 458.563 1.592 0 40 JDAB NC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CNC(=O)c2cc(Cl)ccn2)CC1 24149306 XGJJWFJUNOLQNJ-SFHVURJKSA-N 450.326 1.489 0 40 JDAB C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 24757948 SVXYJJPWGZSZMK-AWEZNQCLSA-N 494.595 1.342 0 40 JDAB CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCOCC1 25561939 YJTSXHHPAOPNFE-UHFFFAOYSA-N 494.658 1.538 0 40 JDAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1C(=O)N[C@@H](CC(=O)N2CCCC2)C1=O 32810269 WSHPIRXAOIIYDT-HNNXBMFYSA-N 478.571 1.995 0 40 JDAB CC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)C1=O 32981926 CIZJVXOOUYZFBA-UHFFFAOYSA-N 492.476 1.681 0 40 JDAB CN1[C@@H](CCC(=O)NCc2ccco2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 35442373 QLJHHZSXFXCBGF-DWLFOUALSA-N 454.527 1.448 0 40 JDAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C[C@H](O)CN[C@@H](CCC(=O)O)C(=O)O)c2ccc(F)cc2)cc1 95117148 VFTVKUBKNKQPRD-MJGOQNOKSA-N 468.503 1.598 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)NCc3ccccn3)C2)cc1 95471237 ZGLGOUHKTRUGCV-IAGOWNOFSA-N 460.556 1.312 0 40 JDAB CNC(=O)CN1CC2(CCN(Cc3nccs3)CC2)COc2ccccc2S1(=O)=O 96037193 NIVVEFJQTVIPCS-UHFFFAOYSA-N 450.586 1.555 0 40 JDAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 102473772 VGXGGOYZQNRSJP-GASCZTMLSA-N 469.510 1.363 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222796348 KDXJDEYXMZQIFS-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB COC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C/C(=O)C(C)(C)C 229887081 YUMLWEOFCUDRQH-MEDSOHFYSA-N 450.988 1.939 0 40 JDAB COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccccc2)c(OC)c1 408609585 PENWTSWWEJUNKC-UHFFFAOYSA-N 477.583 1.738 0 40 JDAB O=C(N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 575422894 DCSFKMZOTZOIKP-VHSXEESVSA-N 470.183 1.270 0 40 JDAB C[C@]1(c2cccc(CNC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c2)NC(=O)NC1=O 1115944205 SKAZQSDPQNXULI-XMMPIXPASA-N 495.561 1.219 0 40 JDAB COc1ccc(C[C@H](C)NS(=O)(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1OC 8591119 IHTJSERAJQVHGJ-AWEZNQCLSA-N 454.570 1.935 0 40 JDAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC[C@@H]1CCCO1 8670147 CLVGQYZFLQIUOL-INIZCTEOSA-N 484.538 1.501 0 40 JDAB COc1ccc([C@@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)N2CCCC2)cc1 8706840 JQPNJHQCIVZIEN-HSZRJFAPSA-N 488.610 1.746 0 40 JDAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8829640 NEQZERCJWMXLLJ-UHFFFAOYSA-N 460.541 1.883 0 40 JDAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccc(F)cc4)ccc3N3CCOC[C@H]32)C1=O 9123407 UFNKLWKHEKAODU-IBGZPJMESA-N 466.469 1.876 0 40 JDAB CCCCn1c(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc2cc(S(N)(=O)=O)ccc21 9223131 QLZPGSPJKFUQHW-UHFFFAOYSA-N 491.599 1.023 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(=O)[nH]c1=O 9468197 OIEJGYNUCRENCY-UHFFFAOYSA-N 486.529 1.300 0 40 JDAB CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 9519771 FNRZLJJHZXCFBY-UHFFFAOYSA-N 498.561 1.871 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)c(C)c1 9577861 ULMCRTVNEBGOKD-OAQYLSRUSA-N 493.557 1.355 0 40 JDAB O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9577989 PEMUAENOTYUGTJ-UHFFFAOYSA-N 478.574 1.927 0 40 JDAB CN(c1ccc(-c2csc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)n2)cc1)S(C)(=O)=O 9594277 YGAVYDUMZONNIQ-HXUWFJFHSA-N 477.568 1.865 0 40 JDAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1=O 10276651 ZZKLTJNVILBZHF-UHFFFAOYSA-N 474.587 1.280 0 40 JDAB CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 10288582 BDOBSAAWSIBWMR-UHFFFAOYSA-N 465.597 1.928 0 40 JDAB Cn1c(=O)c2c(ncn2CCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)n(C)c1=O 10425686 TXVBRWJYLCKAGC-UHFFFAOYSA-N 467.526 1.223 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1N1CCOCC1 12515427 CTBQKMWLKJVVCP-UHFFFAOYSA-N 486.594 1.775 0 40 JDAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 12870295 HAYBCFSKKYJKSR-ROUUACIJSA-N 491.541 1.405 0 40 JDAB biogenic COc1ccc(Cn2nnnc2CN2CCC(Nc3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1 13564764 LFBIAWMHJHIHPN-UHFFFAOYSA-N 450.547 1.769 0 40 JDAB COc1ccc(CNS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1 13687405 LIAWZODZGCFTAD-ZDUSSCGKSA-N 454.526 1.495 0 40 JDAB O=C(CN1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1)N1CCOCC1 14086508 CZQGPBLPAQNICI-UHFFFAOYSA-N 460.538 1.551 0 40 JDAB C[C@@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 14242548 CNTVVMXHBQTZBE-OLZOCXBDSA-N 481.596 1.373 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cn2c(=S)nc3ncccn32)CC1 14249945 WSTJQHRDPRAROO-UHFFFAOYSA-N 462.557 1.386 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15959167 JJMPDQAERXSDPT-RMLZHUDVSA-N 463.490 1.279 0 40 JDAB biogenic COc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)c1 16960442 UORHEGVSBGMGEW-UHFFFAOYSA-N 464.507 1.974 0 40 JDAB COc1ccc(N(CCCC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1Cl 22829903 KXVCVOAWTUHLCY-UHFFFAOYSA-N 461.028 1.649 0 40 JDAB O=C(c1ccoc1)N1CCC[C@@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)C1 23082558 XZNWOWYYQMGDJC-MRXNPFEDSA-N 455.540 1.546 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C 30408124 ZKBRLLLDMASYRC-UHFFFAOYSA-N 465.528 1.971 0 40 JDAB COc1ccc(OC)c(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 31772990 LUEMNNRDWFOSKR-MRXNPFEDSA-N 475.566 1.465 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)C1=O 35268088 KMOSVFYQRULXRZ-QHCPKHFHSA-N 453.499 1.012 0 40 JDAB CS(=O)(=O)N1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 35355156 MCXNKQIUVIOSPQ-UHFFFAOYSA-N 451.570 1.630 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1 36086533 VGLZBUSSAQQFAY-UHFFFAOYSA-N 497.639 1.605 0 40 JDAB O=C(COC(=O)/C(=C\c1cccs1)n1nnnc1-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 96448589 ABDTVVYREQLOOE-QAEAHILHSA-N 473.536 1.246 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(C)n[nH]3)C2)c1 222567977 UOISYLLNAMTZJH-CQSZACIVSA-N 469.589 1.440 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 409215761 FAWYHMDEGRPWAU-PGGUJSHWSA-N 491.569 1.971 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)cc1 2783542 NSNBELDHQXAFNB-RTBURBONSA-N 451.439 1.804 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O 3332443 NRYHUMUQELWSFV-UHFFFAOYSA-N 463.560 1.370 0 40 JDAB O=C1CN(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 3433268 ORDPNIKDIYNSMA-UHFFFAOYSA-N 451.888 1.537 0 40 JDAB CCOC(=O)[C@@H](O[C@@H]1O[C@@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1 4683263 SFCJVYCHLCQORS-HNPOOPQVSA-N 496.465 1.000 0 40 JDAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 8582875 WVSAMNSJMLSCDW-UHFFFAOYSA-N 474.539 1.853 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OCC)[C@H]1c1ccco1 8619726 QRJQWUOFHYSSJS-GOFCXVBSSA-N 456.476 1.126 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C 8728827 VDGORCDYOJPSON-INIZCTEOSA-N 486.572 1.342 0 40 JDAB COc1ccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1OC 8764906 MLZIFJLNQNNIPT-SFHVURJKSA-N 487.626 1.942 0 40 JDAB biogenic Cc1ccc(NC(=O)CNC(=O)C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1 9365138 HELMNIPPRPPOQF-UHFFFAOYSA-N 472.567 1.541 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(=O)[nH]c1=O 9577394 QXAJPQCVWIWGKL-UHFFFAOYSA-N 492.515 1.945 0 40 JDAB COc1ccc(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758157 YFPABWVQDZRYBM-HNNXBMFYSA-N 471.539 1.090 0 40 JDAB Cc1cc(C)nc(Sc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)n1 12627644 LWMMNRCCICWWQC-UHFFFAOYSA-N 451.512 1.630 0 40 JDAB C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccccc1 12771835 JEMTWORXVLEDDL-VQIMIIECSA-N 474.535 1.859 0 40 JDAB O=C(CC1(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CCCC1)N1CCOCC1 12801950 DFEKUJBDUPTMSF-UHFFFAOYSA-N 481.590 1.858 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2)CC1 12894529 HHMINFBPXGNHLA-UHFFFAOYSA-N 497.618 1.058 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)cc1 13070854 OTXZLBGAHQRUDJ-UZUQRXQVSA-N 492.598 1.628 0 40 JDAB Cc1cccc(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1C 16013852 ZPQYCQAGHFBQBG-UHFFFAOYSA-N 487.601 1.918 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1OC 20005739 SZKDRMNYJPHLBI-NRFANRHFSA-N 491.610 1.432 0 40 JDAB CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 20555906 QVOWBANTKWTUGG-QFIPXVFZSA-N 465.554 1.382 0 40 JDAB COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c(OC)c1 22504460 ROOYAKMMMSYPTH-UHFFFAOYSA-N 482.541 1.105 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC1)C2=O 23762821 OAGVIPLPRZCNKQ-GAJHUEQPSA-N 492.598 1.612 0 40 JDAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 33937023 RIFOIRXKTIILDP-QUCCMNQESA-N 484.557 1.801 0 40 JDAB Cc1ccc2[nH]c3c(=O)n(CCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)cnc3c2c1 35423991 DGNJEDXTILUEBB-UHFFFAOYSA-N 453.524 1.583 0 40 JDAB Cc1nonc1CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1 36365913 XXAGYDGIFWMGBY-NRFANRHFSA-N 470.486 1.606 0 40 JDAB CCCn1c(COC(=O)c2c(C)c(C)nn(C)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 40050916 WKIUHCVFBJSOHK-UHFFFAOYSA-N 461.544 1.764 0 40 JDAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 40072529 XCPNHYKQNVHJSB-ZDUSSCGKSA-N 465.553 1.886 0 40 JDAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 40176780 YWFWZGIUEBHDJC-UHFFFAOYSA-N 463.537 1.925 0 40 JDAB CS(=O)(=O)N1CCN(Cc2ccnc(N3CCCC3)n2)C[C@H](COCc2ccccc2)C1 257224603 FCNAYSAGUVJQNT-NRFANRHFSA-N 459.616 1.987 0 40 JDAB Cc1c(C)[n+]([O-])c([C@H](c2ccc(OCCc3ccccc3)cc2)C2C(=O)NC(=O)NC2=O)n1CCO 524734800 PODKQCXSCHWYPM-OAQYLSRUSA-N 492.532 1.466 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(OC)n1 1769939 ZVUJCELLZSTHHF-UHFFFAOYSA-N 497.489 1.529 0 40 JDAB Cn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nnc1[C@H]1COc2ccccc2O1 3414026 HYLRERXQWSPWBS-UZUQRXQVSA-N 494.533 1.918 0 40 JDAB O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2 3841422 WPBTYKBDBBVFRC-DLBZAZTESA-N 459.524 1.601 0 40 JDAB biogenic,in-vitro CCOc1ccc(NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1 8387034 UHXGPWFXJFJKPE-AQNXPRMDSA-N 453.444 1.382 0 40 JDAB COc1ccc(S(=O)(=O)NCCCC(=O)O)cc1N(C)S(=O)(=O)c1ccc(C)cc1 8870933 UYGXKVWIEDWIES-UHFFFAOYSA-N 456.542 1.972 0 40 JDAB O=C(NCCc1ccccn1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 9469814 FNKZLRJFDREPGR-UHFFFAOYSA-N 464.975 1.998 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2F)cc1C 9577547 SBQIFVSFLZNURI-FQEVSTJZSA-N 479.530 1.312 0 40 JDAB CCn1c(COC(=O)Cc2n[nH]c(=O)c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 9633815 FYYQMTYMVNPEQL-UHFFFAOYSA-N 469.523 1.829 0 40 JDAB Cc1ccc(S(=O)(=O)CCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9671672 HCUBCINGLNQKCD-UHFFFAOYSA-N 467.565 1.923 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 9764213 WZEVXQKNRAJXRG-NRFANRHFSA-N 477.970 1.869 0 40 JDAB Cn1c(CCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9949742 GMDRBEZMXDGLRG-UHFFFAOYSA-N 497.621 1.876 0 40 JDAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1OC 11997612 JVPVBLMAVWRWEF-GOSISDBHSA-N 497.595 1.352 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)NC(=O)N[C@@H]1C 12696793 BTEUZLGFOQIYAK-DHZVRSILSA-N 459.524 1.639 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cn(CC)nc3OCC)n2CC)CC1 12873933 WQMMXLFZFSZSOE-UHFFFAOYSA-N 465.580 1.973 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1 12892713 OJELQWFCXPHHMW-NRFANRHFSA-N 476.580 1.357 0 40 JDAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13005559 BUVHXNSGFKKBRF-UHFFFAOYSA-N 467.547 1.975 0 40 JDAB COc1ccc(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC1 14076808 FFGVBUAUPBQWAU-UHFFFAOYSA-N 467.569 1.198 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccccc1OC 19817960 CNFBMWVPTWZGRB-DHIUTWEWSA-N 494.548 1.948 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)c(Cl)c1 20465362 BWATXKBOEGWINB-CLAROIROSA-N 481.927 1.659 0 40 JDAB biogenic,in-vitro COc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 22229264 BBXWIFPFDUPJGM-UHFFFAOYSA-N 467.931 1.624 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 22607532 BJZQPCNUIPWTJI-KTIHBUSBSA-N 451.454 1.420 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(F)cc4)c(=O)c3s2)C1 33141270 VKTUYAXBZTVYJX-HNNXBMFYSA-N 472.546 1.661 0 40 JDAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O 97664342 WXNJVLYXCKMXFD-HKRNCWMRSA-N 475.465 1.021 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@@H]5CC[C@@H]4C5)CC3)nc21 100155125 GSRNCNYVXKLELZ-CPUCHLNUSA-N 456.572 1.695 0 40 JDAB COc1ccccc1N1CCN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)CC1 216387904 JOOKVMWBDPRILP-UHFFFAOYSA-N 450.536 1.796 0 40 JDAB O=C(COc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224427851 YHYCYCLDKHOCMV-UHFFFAOYSA-N 454.932 1.935 0 40 JDAB CCC(=O)N1[C@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N[C@H]2CCCC[C@H]21 251191705 CQUOHMBPJZFQQG-RCCFBDPRSA-N 459.499 1.637 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)[C@]2(Cc3ccccc3)CN(C)CCO2)CCN1Cc1ccccc1 257276993 NWAGJCPVGRXHKY-BVAGGSTKSA-N 450.583 1.389 0 40 JDAB CCN1CCC[C@H]1CNC(=O)CCCN1C(=O)[C@H]2Cc3cc(OC)c(OC)cc3CN2C1=O 526052596 QNDFBNQVZVFXCB-RBUKOAKNSA-N 458.559 1.773 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCC(=O)N3CCCC3)[C@H]21 604404438 HATNJRRVGIQHRA-DEOSSOPVSA-N 492.532 1.947 0 40 JDAB biogenic CNC(=O)C12CCCCN(C(=O)c3ccc(O)nn3)CCOc3ccccc3C(=O)N(CC1)CC2 643574083 AXMWNOBXJSTICM-UHFFFAOYSA-N 481.553 1.856 0 40 JDAB COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2152183 BBWMYTZGYJMHRX-HKBOAZHASA-N 452.555 1.741 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC2)cc1 2432410 KWKUZCWQQCQWOJ-YJBOKZPZSA-N 453.561 1.126 0 40 JDAB biogenic COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 3390388 VMCJSHQXHMQQPP-UHFFFAOYSA-N 470.525 1.542 0 40 JDAB CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nc2c1c(=O)n(C)c(=O)n2C 4102830 MARBKMRZGKOTQL-UHFFFAOYSA-N 460.541 1.803 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 4373609 PTGDBFDNBKUOFA-NRFANRHFSA-N 489.594 1.721 0 40 JDAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C 4994447 NCICVWCTKWEGSS-NLWGTHIKSA-N 492.573 1.002 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)cc1 9126309 YRASOJPCLPSWJI-QHCPKHFHSA-N 486.550 1.422 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1 9129246 NPCFUPHJNXFDNP-UHFFFAOYSA-N 453.542 1.690 0 40 JDAB COC(=O)C1=NN(C(C)(C)CC(C)=O)[C@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]12 9310018 RUXWFTJDKZORHJ-UKRRQHHQSA-N 450.289 1.909 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1 9335584 WXCTYZSRXORVKL-JOCHJYFZSA-N 478.571 1.919 0 40 JDAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9534596 SLRODOSYNMJMRJ-OAHLLOKOSA-N 478.625 1.797 0 40 JDAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1N1CCOCC1 9549124 PNQFHAUBKNYTEB-UHFFFAOYSA-N 480.616 1.650 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9577037 UXVFBJXGVKNSLO-NRFANRHFSA-N 489.594 1.790 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)CC2=O)cc1 9640730 LZWBYVIPNSLATA-DENIHFKCSA-N 498.605 1.509 0 40 JDAB CCCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 9662428 GCNOCFSUJHEVHN-UHFFFAOYSA-N 463.512 1.913 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9691093 ZLCWXADCORSQBW-UHFFFAOYSA-N 478.534 1.115 0 40 JDAB COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O 9713132 GFTPFRCXYJMDMJ-CYBMUJFWSA-N 455.471 1.507 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1 9715472 DVSVTHWJOFAEEN-OAQYLSRUSA-N 476.942 1.922 0 40 JDAB CSCC[C@@H](NC(=O)c1ccccc1C)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 12566112 VRYJLTIRJFJHTO-GOSISDBHSA-N 479.580 1.676 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CNc1ccc(C)c(S(=O)(=O)N3CCOCC3)c1)OCO2 12610379 AYBYSVOZIFKYFI-UHFFFAOYSA-N 475.523 1.998 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3c(=O)n2CC(N)=O)cc1 12794198 PSKSJNCPTPIHOW-UHFFFAOYSA-N 472.523 1.269 0 40 JDAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1 12852605 NIJCRDWPJGVCEI-UHFFFAOYSA-N 495.579 1.402 0 40 JDAB CCCn1nnnc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 13127789 DKEFYXCIFAXIEW-UHFFFAOYSA-N 451.534 1.446 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 14139944 UFDKMNVPFLMZAD-XMMPIXPASA-N 466.494 1.955 0 40 JDAB COc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1OC 16946203 HJRHZJAEXZXABN-UHFFFAOYSA-N 488.547 1.620 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(F)c(Cl)c1 20464841 SCRRAVKULRVADD-CLAROIROSA-N 463.937 1.520 0 40 JDAB biogenic,in-vitro Cc1ccc(OCC(=O)NCCNC(=O)c2nc(CS(=O)(=O)c3ccccc3)no2)cc1 21453607 DSMSKXXOAYHJKF-UHFFFAOYSA-N 458.496 1.277 0 40 JDAB COc1ccc(OC)c(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 22229308 QBDHVJTXMTVQBH-UHFFFAOYSA-N 461.540 1.786 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1OC 22246632 WHKHMWOALQIFFV-IBGZPJMESA-N 475.567 1.317 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22788236 QJHKCZGGNVTMIB-INIZCTEOSA-N 466.567 1.638 0 40 JDAB CCn1c(SCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)nnc1-c1nonc1NC(C)=O 25952747 PCWBGNZKHODIMY-UHFFFAOYSA-N 488.549 1.882 0 40 JDAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c(C)c1C 40149739 CKJGGZZTACAIRE-GOSISDBHSA-N 478.658 1.052 0 40 JDAB Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 57520664 MWBSBDSXGPDDJJ-UHFFFAOYSA-N 472.546 1.245 0 40 JDAB COc1cccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(CN4CCOCC4)on3)CC[C@@H]2O)c1 77263439 PPLCAWNKNKKYIC-ILWGZMRPSA-N 460.531 1.788 0 40 JDAB biogenic,in-vitro Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H](C)C(=O)NC[C@@H]3CCCO3)CC2)cc1 95471223 BTOXYPSKHRHWSL-FVELJTHGSA-N 465.616 1.880 0 40 JDAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)n1 222782719 QWAREAJTECBVFR-UHFFFAOYSA-N 453.590 1.883 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)s1 225763737 FCFZVDMUVYLKIE-UHFFFAOYSA-N 472.570 1.385 0 40 JDAB CCC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccc(OC)c(OC)c1 1874361 DEVKQXFULQVJCI-IBGZPJMESA-N 470.404 1.032 0 40 JDAB COc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1 3374564 IAYFRYNJSFYLEH-IBGZPJMESA-N 463.943 1.987 0 40 JDAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCc1ccccn1 4057874 TUQKCCKXARPVAZ-OAQYLSRUSA-N 474.583 1.216 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NCc1ccc2c(c1)OCO2 8708613 WQLYDQJVSNKEDN-NVXWUHKLSA-N 499.545 1.824 0 40 JDAB O=C(COc1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8745381 LRRRYLPXKQFUHU-UHFFFAOYSA-N 468.948 1.289 0 40 JDAB CC(C)(C)c1nnc2sc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)nn2c1=O 8882868 SMGCBMDNDNQVOY-ZDUSSCGKSA-N 485.657 1.894 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc1 9126978 QXILNQPXMLRGQQ-UHFFFAOYSA-N 484.625 1.847 0 40 JDAB COc1ccc(CC(=O)NCCc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 9468210 FYCIVXUXOLPSBN-UHFFFAOYSA-N 476.551 1.389 0 40 JDAB CCn1c(Cn2nnc(-c3ccc(F)cc3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9647334 ZRGUOYVQFCPZOT-UHFFFAOYSA-N 471.518 1.918 0 40 JDAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9666299 JCPPEFYOAGDTCX-QGZVFWFLSA-N 497.668 1.895 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 12140215 PQUVFRUOUZZNKL-IBGZPJMESA-N 465.503 1.004 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 12638949 AZMCGVZAZQXOKC-HZPDHXFCSA-N 479.530 1.900 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)[C@H]1CCS(=O)(=O)C1 12809357 HMRPSOZKPKAIAA-OCCSQVGLSA-N 458.920 1.605 0 40 JDAB O=C(NCc1nnc2ccccn12)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 13109585 BLXBFYJOMBEZLE-IBGZPJMESA-N 493.545 1.707 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 13690931 IKPHYLPQDWXBCD-UHFFFAOYSA-N 468.509 1.724 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3S(C)(=O)=O)CC2)cc1OC 15520432 SGUUYTSUIJQSCY-UHFFFAOYSA-N 497.595 1.052 0 40 JDAB O=C(NCCCN1CCOCC1)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 15894247 HUGRUTFDHAQGMM-ZGXDEKTJSA-N 464.566 1.331 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)NC(=O)NC1 16250282 JASCSYVGFCKVDC-UHFFFAOYSA-N 460.512 1.469 0 40 JDAB C[C@H]1CN(C(=O)Cn2cnc3c(nnn3-c3ccc(OC(F)(F)F)cc3)c2=O)C[C@@H](C)O1 17246892 NBUDBIZIYLPOBT-TXEJJXNPSA-N 452.393 1.512 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1 17287918 GJTIUJYGTYVWNA-UHFFFAOYSA-N 479.624 1.835 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)nc(N)c32)cc(C(=O)OC)c1 20799949 YNHSLJCEIJCACZ-HNNXBMFYSA-N 482.497 1.687 0 40 JDAB COc1ccc([C@H](NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc2)cc1 22806553 CJRQLMQOFDEWDK-ZJSXRUAMSA-N 457.596 1.706 0 40 JDAB O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 32123818 UTIXKEOYJWEMTM-BBWFWOEESA-N 464.478 1.033 0 40 JDAB biogenic CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@H]1C(=O)O 35678164 BHZXIKVQEXLQCR-PZTGFMGMSA-N 471.510 1.929 0 40 JDAB COC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(C(=O)OC)c4)C(=O)[C@@H]32)cc1 51330576 VJNUXPCOCIULBU-QZTJIDSGSA-N 465.422 1.192 0 40 JDAB O=C1NC(=O)C2(CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)CC2)N1 65594908 JBAVBGVGCIQZQZ-UHFFFAOYSA-N 488.488 1.307 0 40 JDAB CCOc1ccc(C(=O)N[C@@H](C(=O)N[C@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)C(C)C)cc1 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CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)NC)c3)CC2)cc1 3378237 SAHJAIRQVSUMNI-UHFFFAOYSA-N 467.569 1.140 0 40 JDAB CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 4102816 VLYCCEVKVUFSMB-UHFFFAOYSA-N 489.598 1.702 0 40 JDAB CCSC(SCC)[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 5370841 YBPMPORWCGKPCU-HCXYKTFWSA-N 495.616 1.682 0 40 JDAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(OC)c(OC)c4)c3n2)cc1OC 9296918 MJHNNKCWSMFRGX-UHFFFAOYSA-N 451.439 1.909 0 40 JDAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3nnc(C)s3)n2C)cc1 9328684 BLVZFEARHYEPHD-CYBMUJFWSA-N 463.545 1.178 0 40 JDAB Cn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccco1 9390588 USILJPNICZTODR-UHFFFAOYSA-N 452.496 1.541 0 40 JDAB COc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 9519756 WSBZCTLYCGGDMT-UHFFFAOYSA-N 471.535 1.921 0 40 JDAB COc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 10283310 GOGNSQBUVUAWAB-UHFFFAOYSA-N 461.540 1.508 0 40 JDAB COc1cc(OC)nc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)n1 11156271 SIOKXGDWQALVLZ-ZIAGYGMSSA-N 494.526 1.087 0 40 JDAB CC(=O)O[C@@H]1[C@H](Oc2ccc3c4c(c(=O)oc3c2)CCC4)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 11866703 RJBASIZMRLVZKT-JFYQVNSESA-N 460.435 1.812 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccccc1 12376352 JUVGXJWYPYTOTH-OAQYLSRUSA-N 458.396 1.919 0 40 JDAB O=C(CNC(=O)c1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12558258 QJQZZMMRDDGQRL-UHFFFAOYSA-N 490.557 1.815 0 40 JDAB C[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 12637080 NDCSOKZLNBLLAZ-ACZWYYKOSA-N 455.511 1.733 0 40 JDAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O 12690832 GNRIDEUFAPJBHE-CMJOXMDJSA-N 453.451 1.225 0 40 JDAB O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12754231 DCGIWDJMGOZOSX-ZDUSSCGKSA-N 454.492 1.363 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1 12893894 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480.597 1.185 0 40 JDAB COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)NC(C)C 20033169 JWELUVIIYQORTG-UHFFFAOYSA-N 469.585 1.562 0 40 JDAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccccc1Cl 22228805 QLHHJNNAUYLELA-UHFFFAOYSA-N 451.932 1.658 0 40 JDAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 22334108 JHMHHMYSVZSNSX-CQSZACIVSA-N 470.569 1.751 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)[C@H]1CCS(=O)(=O)C1 22419201 PGGKBAAMNDAAPT-FZMZJTMJSA-N 493.611 1.208 0 40 JDAB COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(CCc4ccc(OC)cc4)CC3)C2=O)cc1 22818951 NWGPDALHWGJNRU-QFIPXVFZSA-N 451.523 1.974 0 40 JDAB CCN1CCN(C(=O)[C@@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)CC1 32666634 YWPLQWFZCHCGMN-QAPCUYQASA-N 459.996 1.739 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 36092219 HRHNXXOUFGHATI-UHFFFAOYSA-N 492.623 1.660 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c1C 36389647 ILYWZJSBAICYAV-IBGZPJMESA-N 466.648 1.646 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)CC1 56900903 MUFYKLLGHFVRGB-UHFFFAOYSA-N 462.604 1.336 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cc(C)cc(C)c3)CC2)c1 96302104 YZWSPSUYQTXDMH-DEOSSOPVSA-N 493.608 1.790 0 40 JDAB CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 102673275 CCXXHIOAOJVUHK-XHIHJMKYSA-N 455.592 1.126 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)C3CCNCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257226281 FJZDZNJYHUGCJN-GWLNESLPSA-N 459.631 1.640 0 40 JDAB COc1cc(CCC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)on1 585285833 UIZCMQJSJFYPRO-XMMPIXPASA-N 491.516 1.680 0 40 JDAB NC(=O)c1ccc(N2CCN(C(=O)CCc3nc(O)c4c5c(sc4n3)CCC5)CC2)nc1 613679376 JTVYTRYCBGYAED-UHFFFAOYSA-N 452.540 1.661 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(S(=O)(=O)c1cccnc1)C2 1549168776 ZDIPLRNZUWWCCI-OAQYLSRUSA-N 484.578 1.332 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)cc1 4093176 WXDMOVVFEJFZDG-FQEVSTJZSA-N 451.531 1.520 0 40 JDAB COc1cccc(NC(=O)N2CCN(C(=O)C3CCCCC3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)c1 5437496 XTUOVSKFZBWJCB-LEWJYISDSA-N 485.585 1.715 0 40 JDAB biogenic,in-vitro CCCn1c(N)c(C(=O)COC(=O)CSc2nccn2-c2ccc(OC)cc2)c(=O)[nH]c1=O 8746548 OYAGKIRLGSDVIO-UHFFFAOYSA-N 473.511 1.241 0 40 JDAB O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9120281 XXJLKDOMAAVORW-UHFFFAOYSA-N 484.534 1.753 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 9128925 ZBAQUBYCAKMOIM-UHFFFAOYSA-N 493.607 1.626 0 40 JDAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1 9426989 HBQIFANIXOZOPV-UHFFFAOYSA-N 477.539 1.581 0 40 JDAB O=C(C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)C(=O)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 9493471 ZJJVCUAYPCXBBY-DLBZAZTESA-N 458.492 1.546 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 10042645 XWRQJURULDWQKR-UHFFFAOYSA-N 483.340 1.578 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(OC)cc1OC 10157507 GKJVUANUJTYANU-PMACEKPBSA-N 484.509 1.461 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1 10215338 AEUUCFLQWFHVOM-UHFFFAOYSA-N 459.524 1.961 0 40 JDAB CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(S(C)(=O)=O)c1 12557436 DFDNWRRGIYXYCI-UHFFFAOYSA-N 458.583 1.005 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1 12653272 OMXLYBGRUNAOQN-UHFFFAOYSA-N 468.509 1.601 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1 12980405 BQJUSNQMPFPVOC-OAHLLOKOSA-N 470.573 1.581 0 40 JDAB NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13056437 AWSVODXWBXXJOU-UHFFFAOYSA-N 470.473 1.749 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 13128588 UKWRMZPVBRFQIX-NRFANRHFSA-N 491.635 1.209 0 40 JDAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@H]4CS(=O)(=O)C[C@H]4O)c(C)c13)CCC(C)(C)O2 13690624 XYFZMHJESBTIEN-JKSUJKDBSA-N 479.551 1.420 0 40 JDAB O=C(CN1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CC1)N1CCOCC1 14019711 MNCYOYCOCBOWNS-RUZDIDTESA-N 468.623 1.699 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 14252091 AYOUYHDSWFUYIC-UHFFFAOYSA-N 466.563 1.832 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 15957925 XCDFFUTZDOEVTN-CQBMSCNUSA-N 490.516 1.281 0 40 JDAB biogenic CNC(=O)NC(=O)CSc1nnc(-c2nnn(Cc3cccc(C)c3)c2N)n1C[C@@H]1CCCO1 19897437 BZKIDMMDWXXYGJ-HNNXBMFYSA-N 485.574 1.202 0 40 JDAB Cc1cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1CCN1CCOCC1 20591348 SAVZLHHJIJFAKT-UHFFFAOYSA-N 456.934 1.492 0 40 JDAB CCCn1c(S[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(S(N)(=O)=O)ccc21 27929386 WZMFMROKIQKQGL-GFCCVEGCSA-N 497.624 1.860 0 40 JDAB O=C(COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)NC[C@@H]1COc2ccccc2O1 32668424 AFVSXUKRFCFMFO-OAHLLOKOSA-N 473.507 1.005 0 40 JDAB Cc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1 32894931 IBMDXZSOIHMECR-MRXNPFEDSA-N 495.985 1.726 0 40 JDAB CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)NCc1cccc(OC)c1 35374298 OQJOFPXYGOGRKM-UHFFFAOYSA-N 451.483 1.654 0 40 JDAB COCCCN(C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 36390217 GUUIXMVZBWZEPY-WJFTUGDTSA-N 491.633 1.818 0 40 JDAB CC[C@H](C)N(C(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1)[C@H]1CCS(=O)(=O)C1 95956096 WDVRQMMJDRCCKR-SFTDATJTSA-N 478.659 1.674 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCc3ccccn3)CC2)cc1 101466494 GEUTZQMFNIENJI-KDURUIRLSA-N 458.584 1.907 0 40 JDAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1S(=O)(=O)N(C)C 104953668 LPZHZWBLRYRKSN-UHFFFAOYSA-N 496.611 1.134 0 40 JDAB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(C)cc(=O)oc2c1C)C(=O)NC(C)C 208174212 ZKZIHEXWGKVZLR-JLCFBVMHSA-N 459.543 1.960 0 40 JDAB O=C(CN1[C@H]2CC[C@H]1CC1(C2)NC(=O)N[C@H]2OCCC[C@H]21)NCCc1nc2ccccc2[nH]1 257309412 UAVFKBLPQXTHLW-FSTVOOFJSA-N 452.559 1.653 0 40 JDAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCC(Oc3cccc(F)c3)CC2)C1 585291067 JCSRJDMJWYFZRW-YADHBBJMSA-N 450.532 1.465 0 40 JDAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 590419551 VHFJXERZEQYWBV-QKLQHJQFSA-N 455.577 1.647 0 40 JDAB CCCn1c(N2CCN(C(=S)NCCc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 1340493 BTKIKBNYZHOKDI-UHFFFAOYSA-N 469.615 1.083 0 40 JDAB COCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)Nc1ccc(Br)cc12 1786655 ZMRIDJVDTHSNPJ-LJQANCHMSA-N 467.272 1.476 0 40 JDAB biogenic CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(C3CC3)nc21 3534060 FEORDMFKJOLDQD-UHFFFAOYSA-N 483.550 1.915 0 40 JDAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)CN1C(=O)c1cccn1C)C(C)C 3838913 WGUGBUAIWYXWJQ-YSIASYRMSA-N 475.590 1.554 0 40 JDAB biogenic,in-vitro O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12)NC[C@H]1CCCO1 4100024 FONXWCCPBAKHQH-APWZRJJASA-N 495.561 1.973 0 40 JDAB CC(=O)OC[C@H]1O[C@H](Sc2ccccn2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1COC(C)=O 5225144 YNJGUOWSHMZCGU-YKXHTNLXSA-N 455.485 1.504 0 40 JDAB CC(=O)N1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)Oc2ccccc21 9217164 ONSIYIWZMMSKKV-VXKWHMMOSA-N 451.479 1.311 0 40 JDAB NS(=O)(=O)c1ccc(CCn2ccn(CC(=O)Nc3ccc(Cl)cc3)c(=O)c2=O)cc1 9405620 GACUNAJRTVOAPY-UHFFFAOYSA-N 462.915 1.192 0 40 JDAB COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2OC)cc(OC)c1 9540514 VXPSMJGNEPCVNL-UHFFFAOYSA-N 477.539 1.818 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1C 9577515 DFLHJDWSNULJCX-FQEVSTJZSA-N 467.588 1.696 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1C[C@H]1CCCO1 9665589 OBNAPKQOMKARFN-DVECYGJZSA-N 477.525 1.910 0 40 JDAB CC(C)[C@@H](NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc2c(c1)OCCCO2 12982029 VCMQZCUTXVJLBD-RUZDIDTESA-N 474.602 1.138 0 40 JDAB COc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1OCC(=O)N1CCOCC1 13003481 XOHFFTVLMRWSOM-UHFFFAOYSA-N 491.566 1.744 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC(=O)NCc2ccc(C)cc2)c1=O 13016319 DJNJQWXYXQGNEY-UHFFFAOYSA-N 499.490 1.169 0 40 JDAB O=S(=O)(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13121608 JECGPJXUKSCLNA-QFIPXVFZSA-N 479.624 1.823 0 40 JDAB C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 14067509 FNSPZIDKNZMLLJ-YJBOKZPZSA-N 450.561 1.221 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)Cc2csc(NC(=O)c3cccs3)n2)c(=O)[nH]c1=O 14158053 HQXKBGFOEDOPEK-UHFFFAOYSA-N 462.557 1.895 0 40 JDAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1 17189713 AMXXNNOKZABVRK-UHFFFAOYSA-N 455.518 1.955 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@@H](Cc1ccccc1)c1ccccc1 23248557 GMQMAFWKSPMHFY-DEOSSOPVSA-N 450.583 1.563 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccc(CN2CCOCC2)cc1 23846802 YMSLJLVHSNVJLY-UHFFFAOYSA-N 478.640 1.203 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)CCOc2ccccc21 24071692 OWTICPUQNRBMBK-KRWDZBQOSA-N 460.556 1.634 0 40 JDAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)N2CCNC2=O)cc1 26588961 GZVHSQDTXHLVKJ-CQSZACIVSA-N 461.496 1.983 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCNC3=NS(=O)(=O)c4ccccc43)CC2)c1C 35400150 XCVHTMRIPISXRL-UHFFFAOYSA-N 483.594 1.515 0 40 JDAB Cc1nc2c(C(=O)NCCN3CCOCC3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 35683021 PXMQZKCJSKUPNB-MRXNPFEDSA-N 473.555 1.421 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 38756910 KMJVHCZGVXBZEV-UHFFFAOYSA-N 452.508 1.453 0 40 JDAB CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@]3(COS(=O)(=O)N3CCN(c4ccccc4)CC3)OC[C@H]2O1 104132934 ZEXXUWJZHBBSKF-MDPIYQRISA-N 484.571 1.468 0 40 JDAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 217648333 RQLCIAHHHCHABM-TVTNDZMWSA-N 492.532 1.555 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222618949 CPHYEGWSSLYVPP-OAHLLOKOSA-N 468.526 1.741 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223439775 NVRMFHMRZWTTOK-GOSISDBHSA-N 459.524 1.393 0 40 JDAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 223876954 CMFJRUOGFWAMSN-MRXNPFEDSA-N 466.581 1.743 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](N[C@@H]2CCc3c2nc(O)n(C2CCCCC2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 238900026 HTAFSIQDTAMOAL-LRZLNXMSSA-N 579.603 1.114 0 40 JDAB CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O 255968545 DBODJJZRZFZBBD-DGVBQIKDSA-N 451.604 1.156 0 40 JDAB biogenic O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408594353 QACWBJRWGVIRES-HXUWFJFHSA-N 451.976 1.678 0 40 JDAB CN1CC2(CCN(C(=O)c3cscn3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574071 AJGDZONHENDAKW-RBUKOAKNSA-N 459.568 1.571 0 40 JDAB CCOC(=O)CCCC(=O)N1CCOCCN(C(=O)CCCC(=O)OCC)CCOCC1 6546077 JHXFARNONSKPTO-UHFFFAOYSA-N 458.552 1.157 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 9284479 RSNVNEDDTNEIPJ-HNNXBMFYSA-N 459.524 1.969 0 40 JDAB Cn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1[C@H]1CCS(=O)(=O)C1 9465525 YBBQFMGZXHNGET-IRXDYDNUSA-N 498.652 1.025 0 40 JDAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9532837 RTDQEEQCLIRILO-CYFREDJKSA-N 467.547 1.990 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577315 QOZPURXTBCVPLJ-HXUWFJFHSA-N 497.520 1.186 0 40 JDAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 9744060 IRMULSNFMBVILS-SFHVURJKSA-N 491.541 1.920 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(C)ccc3C)S(C)(=O)=O)CC2)cc1 10287913 YMFLWZMMPDMPDI-UHFFFAOYSA-N 479.624 1.911 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)c(C)c1 12080654 ZZXZJOPTIVMLAD-LJQANCHMSA-N 463.531 1.531 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 12567620 KCBJBRDLTIBIQF-KRWDZBQOSA-N 486.598 1.218 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)OCO2 12689324 MOGNCWNTWUFDAT-UHFFFAOYSA-N 499.467 1.980 0 40 JDAB Cn1c(=O)c(C(=O)COC(=O)COc2ccc3c(c2)CCC3)c(N)n(Cc2ccccc2)c1=O 13057629 LWNWJOSCFXAFNE-UHFFFAOYSA-N 463.490 1.471 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 13572122 WYKHSQWFTPPUHP-UONOGXRCSA-N 478.621 1.572 0 40 JDAB O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14185237 VWCLODMKSKONKI-NRFANRHFSA-N 465.579 1.938 0 40 JDAB COc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1C 17011302 NTAKPPRFZRBYSZ-UHFFFAOYSA-N 497.639 1.605 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 20031863 YOGIFDJDWFRBNG-KRWDZBQOSA-N 483.587 1.793 0 40 JDAB COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c(OC)c1OC 20112463 WOQGVCMRRIROID-UHFFFAOYSA-N 464.540 1.804 0 40 JDAB COc1ccc(CCNC(=O)C2=CC(c3ccccc3OC)=NS(=O)(=O)N2C)cc1OC 20220013 BODRCUFVIVVUGA-UHFFFAOYSA-N 459.524 1.935 0 40 JDAB biogenic COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCN(CC(=O)Nc2cccc(C)c2C)CC1 20808532 PJWKVVKAVLJGKR-UHFFFAOYSA-N 481.597 1.931 0 40 JDAB COc1ccc([C@H](CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)N2CCOCC2)cc1 29993608 RTRUUQXFDZKULW-QFIPXVFZSA-N 461.584 1.862 0 40 JDAB CCOc1ccc(NC(=O)Cn2nc3ccc(S(=O)(=O)c4ccccc4)nn3c2=O)cc1 33261718 URPWCIYHMQCTKE-UHFFFAOYSA-N 453.480 1.761 0 40 JDAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(S(=O)(=O)C4CC4)CC3)O2)cc1 96036732 NVWOLLALKHNIKG-LJQANCHMSA-N 460.556 1.390 0 40 JDAB C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222818368 FMAWTCTWZBGYGN-HNNXBMFYSA-N 452.964 1.660 0 40 JDAB CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O 255968547 DBODJJZRZFZBBD-HUIZQJEPSA-N 451.604 1.156 0 40 JDAB biogenic COc1cc(C(=O)NCc2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)cc2c1OCCO2 604405090 PZPNFMFOQBRTBH-UHFFFAOYSA-N 456.451 1.762 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCOCCOCCOCC2)c2ccccc2)cc1 859440 ADAIKZKWDUFAGY-JOCHJYFZSA-N 462.568 1.907 0 40 JDAB COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1 3310728 UZHURLGKNWPNCI-UHFFFAOYSA-N 455.467 1.741 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4409366 LFLLYEPHQYHCNG-JTSKRJEESA-N 455.515 1.844 0 40 JDAB COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCNCC4)cc1)N(C)CC3)OCO2 8876653 XIENNWRRBCGZGL-FQEVSTJZSA-N 477.525 1.022 0 40 JDAB biogenic CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc2c(c1)OCCCO2 9477413 OKTIGMMUYMEVQF-UHFFFAOYSA-N 461.540 1.944 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCc3ccccc32)cc1 9708145 PVMJPKSFHQRFOF-NRFANRHFSA-N 482.562 1.506 0 40 JDAB COc1ccc(NC(=S)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 10339336 LNBKFOKFMNDQSN-OAQYLSRUSA-N 467.595 1.931 0 40 JDAB COCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(N)(=O)=O)ccc21 13133199 OLMLBVSFBSIISE-XDOYNYLZSA-N 459.505 1.844 0 40 JDAB CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC 13769908 RNIBMFVSUPEMBA-ZWOKBUDYSA-N 481.615 1.604 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968232 XZVNHJQQBSYOER-GPNHVJLWSA-N 490.516 1.164 0 40 JDAB biogenic CN1CCN(C(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)CC1 19852308 FIZBKIIFHWVAGO-UHFFFAOYSA-N 471.414 1.961 0 40 JDAB COC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccc(C)cc1C 20518277 BJWATKYBJVVBOB-NRFANRHFSA-N 472.567 1.564 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)CC1 20533329 LLNRIPPMHPTFQX-UHFFFAOYSA-N 454.531 1.065 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 20610477 HAZDICSIAPABTK-YWTZNMIMSA-N 469.925 1.958 0 40 JDAB biogenic CC1(C)CCc2c(cc(OCC(=O)N3CCN(CCO)CC3)c3c4c(c(=O)oc23)CCC4)O1 20759696 VUPLHOYYWADMEA-UHFFFAOYSA-N 456.539 1.901 0 40 JDAB biogenic COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCN(CCO)CC2)cc(OC)c1OC 22784323 XFDGOVNFLNBXDA-QGZVFWFLSA-N 463.560 1.530 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC 23472849 KGFFVLJOCWINMM-VWLOTQADSA-N 493.520 1.907 0 40 JDAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O 26111396 PKUGUYQTKZNJMM-UHFFFAOYSA-N 467.569 1.746 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)C1 31772826 BPZIKZPPAOWLPS-OAQYLSRUSA-N 498.648 1.154 0 40 JDAB Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1C1CC1 31853832 QKASLWQLCKBHRS-UHFFFAOYSA-N 472.980 1.600 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)NCc1cccs1 33489563 ZLTCPTXOVCMKIA-FZOYCFFISA-N 488.587 1.477 0 40 JDAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nncn2C(C)C)CC1 62569607 HSGILWXTTZIGSY-UHFFFAOYSA-N 485.588 1.481 0 40 JDAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225903812 DBMKRBAEBPVTGK-HDICACEKSA-N 463.652 1.414 0 40 JDAB CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCO)c1ccccc1)S(C)(=O)=O 260716779 FNWOFSTVHURDBZ-FQEVSTJZSA-N 467.975 1.410 0 40 JDAB Cn1cc(CNC(=O)c2c(NS(=O)(=O)c3ccc(Br)s3)cnn2C)cn1 2804332 RQLOTWANJWUUGK-UHFFFAOYSA-N 459.351 1.708 0 40 JDAB COC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 6002425 PQBACKCLKSQGSD-CYBMUJFWSA-N 473.567 1.574 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9426581 TXDAINVGDQFSKT-SFHVURJKSA-N 475.542 1.876 0 40 JDAB Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(=O)n(-c2ccccc2)n1C 9515689 IAKWCVPTMMKVIO-XMMPIXPASA-N 477.477 1.619 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1 9638207 XDTBKOTWNUIPAB-UHFFFAOYSA-N 459.524 1.377 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)ccc21 9726841 NJKRTUDVVZUMHL-ZDUSSCGKSA-N 485.609 1.734 0 40 JDAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9741909 GYNBBDQNIKWAQH-GCJKJVERSA-N 459.499 1.813 0 40 JDAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9981310 PXUKCKMDPAKFSS-SFHVURJKSA-N 465.506 1.703 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080759 IQXDLFIKOUGEMF-KRWDZBQOSA-N 472.350 1.773 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cc(F)ccc2F)cc1 12140248 WSQSYERUAASGON-LJQANCHMSA-N 467.494 1.443 0 40 JDAB C[C@H](OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)N1c2ccccc2NC(=O)C1(C)C 12769255 RPEGMVMHHZYOEL-AWEZNQCLSA-N 464.478 1.776 0 40 JDAB CCN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1 13135915 AXGHTJDVDBJNLW-KRWDZBQOSA-N 469.519 1.578 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCCC1 13151007 CARNVORTQPBXKG-GOSISDBHSA-N 455.552 1.561 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1ccc2c(c1)OCO2 13164497 QNBQHHCAJHVOCK-UHFFFAOYSA-N 471.579 1.869 0 40 JDAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 15613909 CVMLSXVIZJXRPM-DEOSSOPVSA-N 453.495 1.982 0 40 JDAB CCn1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839109 ONGPLONPMNMUCM-UHFFFAOYSA-N 462.554 1.539 0 40 JDAB Cc1cc(=O)c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nn1-c1ccccc1F 18151727 DPNFJYRTBIDUBF-UHFFFAOYSA-N 486.525 1.631 0 40 JDAB COC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 20518268 RGSMAVYCUKPOTO-OAQYLSRUSA-N 472.567 1.564 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2N=C(NC(=N)Nc3ccccc3)NC2=O)cc(C(=O)OC)c1 20799100 UNSDCNOPHCUCOV-INIZCTEOSA-N 466.454 1.079 0 40 JDAB O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NC(=O)c1ccc(OC(F)F)cc1 21633677 KBDHRVVRFZHBOL-UHFFFAOYSA-N 456.423 1.456 0 40 JDAB COc1ccc([C@H](CNC(=O)c2cccc(NS(C)(=O)=O)c2)N2CCOCC2)cc1OC 22703328 GPANNORBWZLCCB-IBGZPJMESA-N 463.556 1.879 0 40 JDAB CN(CC(=O)N1CCOCC1)C(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22788973 ACGDLXWGAHJSRG-UHFFFAOYSA-N 486.563 1.989 0 40 JDAB COc1cccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1 22829444 PCZGTJSLAYMLNM-UHFFFAOYSA-N 460.600 1.644 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O 33309065 YDUNZGYVTCJIKA-UHFFFAOYSA-N 467.511 1.916 0 40 JDAB Cc1cc2nc(CSc3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)cc(=O)n2o1 35426851 GOVKXKHXJYAOGL-UHFFFAOYSA-N 482.503 1.974 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67689641 ATZHPBLEAMZSOE-FQEVSTJZSA-N 490.004 1.927 0 40 JDAB Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)/C(=C(\N)O)C(=O)[C@H](N(C)C)[C@@H]1C2 135833556 IUCFHMRPRYZRSO-XYRYGUSZSA-N 460.870 1.109 0 40 JDAB COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 170612627 ZYSOJQMXEAXESM-UGMYVOLWSA-N 457.533 1.478 0 40 JDAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncccn3)n2C)cc1 197764232 DJXFKQIKEHGJQP-CQSZACIVSA-N 455.544 1.982 0 40 JDAB C[C@H](C(=O)NCCO)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222859376 IHJBIUUWFWCKSL-QGZVFWFLSA-N 465.547 1.113 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)C[C@]1(CCCN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)CC1)O2 257272964 NEQXXYLEOIMTHG-HSZRJFAPSA-N 471.945 1.933 0 40 JDAB CCOC(=O)C1=c2s/c(=C\c3ccccc3F)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccccc1F 1445567 BWRWOKHXSSNHOD-XUDLPTGHSA-N 498.507 1.828 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@H](C(=O)NC3CCCCC3)c3ccncc3)n2)o1 6281168 HXRQUXXQZZTVPQ-NRFANRHFSA-N 467.530 1.648 0 40 JDAB CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1 6601380 AEAUIOLRUYRSSJ-SFHVURJKSA-N 477.587 1.561 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)NCc3ccncc3)C2)cc1 9418479 BBPPIRKFHBZOLZ-GOSISDBHSA-N 460.556 1.314 0 40 JDAB COc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC 10717851 KVZKJIYRKBGXRN-UHFFFAOYSA-N 478.523 1.402 0 40 JDAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 12487930 JSSWLHCQCSHWQC-FQEVSTJZSA-N 495.985 1.644 0 40 JDAB COc1cc(Br)c(CCNC(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1OC 12996672 RXXIKXJARBGVTF-ZIAGYGMSSA-N 489.388 1.161 0 40 JDAB COCCn1nnnc1[C@@H](C(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498792 SNNRVFLEHCHRNU-HXUWFJFHSA-N 458.519 1.124 0 40 JDAB CCOc1ccc(NC(=O)CCn2nc(O)c3ccccc3c2=O)cc1S(=O)(=O)N(C)C 15095176 HIWDFXKGMOYVBZ-UHFFFAOYSA-N 460.512 1.780 0 40 JDAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1 16953660 PMQQUQHMQRIMHO-UHFFFAOYSA-N 483.590 1.996 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)Cc2coc3cc(C)ccc23)c(=O)[nH]c1=O 18951990 DZAMFFALOZZGJD-UHFFFAOYSA-N 486.525 1.739 0 40 JDAB CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(OC)c2)CC1 19961834 NGIPQHKAWRMMAH-DEOSSOPVSA-N 493.608 1.735 0 40 JDAB CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 20676726 CPWPCMSIYIPNNY-QHCPKHFHSA-N 481.572 1.866 0 40 JDAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 22227995 RPGWSPSFFSKUBN-UHFFFAOYSA-N 495.623 1.750 0 40 JDAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1 32898873 KOPXOOKIDNRUBA-IBGZPJMESA-N 451.531 1.963 0 40 JDAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 32957306 AHLFBWYFXQXQCK-KBPBESRZSA-N 489.506 1.029 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(OC)c4)c(=O)c3s2)C1 33141229 DZJKPXOVCFRKLE-CQSZACIVSA-N 470.555 1.853 0 40 JDAB O=c1c2nn(-c3ccccc3)cc2cnn1CN1CCN(S(=O)(=O)c2ccccc2)CC1 40149255 GCYNCPOUBWUGRQ-UHFFFAOYSA-N 450.524 1.546 0 40 JDAB COc1ccccc1N1CCN([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 59846580 OMZPDYCJCHQSJB-LJQANCHMSA-N 488.610 1.865 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCN(CCc4ccccn4)CC3)C2=O)cc1 96232087 DFQDFOFWIIRVHI-NRFANRHFSA-N 451.527 1.288 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NCc1ccc(CN2CCOCC2)cc1 96307685 RPHSKTOERCHJQU-UHFFFAOYSA-N 486.638 1.283 0 40 JDAB COCCn1nc(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)ccc1=O 97999062 JHFRCJITLVPVFJ-GZTJUZNOSA-N 472.479 1.085 0 40 JDAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@H]3C2=O)cc1OC 101169905 WVHNGSMLXSKIQV-VQTJNVASSA-N 467.438 1.407 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N3CCN(C=O)CC3)CC2)cc1 101495922 ZFUXSSUYPASJOH-HDICACEKSA-N 450.561 1.030 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)/N=c2/sccn2C)C(C)C)c1 104999936 KULHCPYUZVMDDA-XGIGFIBQSA-N 452.602 1.999 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222816804 LODZVQWOXRZTAQ-MRXNPFEDSA-N 473.551 1.783 0 40 JDAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224537268 VSASXUMFQFYNKI-LJQANCHMSA-N 473.551 1.783 0 40 JDAB CCOC(=S)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 255975483 GYORARISFGRNMU-YXMSTPNBSA-N 452.503 1.124 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCCN)c3)CC2)OC[C@@H]1n1cnc2c(N)ncnc21 257317918 VLSFOWDBRTWHAS-CYFREDJKSA-N 495.584 1.524 0 40 JDAB O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O 588784601 YZXOMSOQLYBLJN-UHFFFAOYSA-N 457.494 1.416 0 40 JDAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1 2192454 BPBHMXVDSMPUHO-HXUWFJFHSA-N 460.368 1.674 0 40 JDAB CCCc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1 6530591 IKYYGZNELQTPEG-UHFFFAOYSA-N 457.512 1.117 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 9376343 ABYBTVJAQIOWDY-QHCPKHFHSA-N 485.518 1.777 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)N(C(C)C)C(C)C 9467035 KYHYKHFWHDKMBH-HXUWFJFHSA-N 456.561 1.949 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1)c1cccs1 9764129 WVZNVWCCLFNETG-FQEVSTJZSA-N 487.559 1.856 0 40 JDAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NC[C@@H]3CCCO3)c3ccccc32)C[C@@H](C)O1 10460692 OOWXZQQJXLOVCK-KSZLIROESA-N 477.583 1.346 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1 16033038 JRIUJIJAVODGTL-WKVINZIJSA-N 462.506 1.190 0 40 JDAB biogenic COc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1 16960532 YNNOTOXQQITMAE-UHFFFAOYSA-N 485.562 1.442 0 40 JDAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(COc2ccccc2Cl)n(C(C)C)c1=S 17113742 AWTOOBSHBPSCSV-BHNDVYRESA-N 486.978 1.344 0 40 JDAB COC(=O)[C@@]1([C@@]2(C(=O)OC)NC(C)=C(c3ccccc3)C(=O)O2)NC(C)=C(c2ccccc2)C(=O)O1 19372088 BNXHIVRGNSKXQH-WMPKNSHKSA-N 492.484 1.880 0 40 JDAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(CC)CC3)cc2c1 19522978 TWIAWMZBLMYHRJ-SIKLNZKXSA-N 451.575 1.983 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1Cl 19820923 YVBGOEJOFRZNLC-JOCHJYFZSA-N 484.000 1.813 0 40 JDAB CCN(C(=O)CN1CCN(Cc2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21822275 WXXIPAAUNIAQAJ-UHFFFAOYSA-N 476.581 1.338 0 40 JDAB Cc1cccc(-n2c(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)nnc2N2CCOCC2)c1 26612104 SNQZGARURGQZRR-IBGZPJMESA-N 491.639 1.683 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1)N1CCCCC1 35400016 UXGNLMOVFQOCLZ-UHFFFAOYSA-N 474.583 1.528 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@H]3C2=O)cc1 101372213 VNUCRUYLVNNXTM-INMHGKMJSA-N 451.460 1.230 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(CN3CCOCC3)c2)cc1OC 224755596 OEKVPKSDKINTDK-UHFFFAOYSA-N 477.583 1.473 0 40 JDAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2C)c1 408595461 IXAYIVJQGGWJCA-SFHVURJKSA-N 499.549 1.805 0 40 JDAB COc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 887658 QVUCQAPXNPTARQ-OAHLLOKOSA-N 456.528 1.739 0 40 JDAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 3372053 FVUVKNQMKJKIRQ-UHFFFAOYSA-N 467.471 1.904 0 40 JDAB Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1 3641272 LAGPCEZSYUBGAV-LJQANCHMSA-N 480.424 1.522 0 40 JDAB O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2 4150093 SMZWEHLCQKONCN-DLBZAZTESA-N 491.591 1.554 0 40 JDAB biogenic,in-vitro O=C(Cn1ncc(=O)c2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8736170 OTWKXUZRJGXWHC-UHFFFAOYSA-N 453.458 1.923 0 40 JDAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)NC[C@@H](C)O)c(C)c32)c1C 8877518 HZTGRLYSBUPUJB-GFCCVEGCSA-N 471.510 1.045 0 40 JDAB biogenic COc1ccccc1Nc1nc(N)nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)n1 9547351 LDCSTFHPAQPZFW-GFCCVEGCSA-N 476.588 1.604 0 40 JDAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C)cc1C 9592199 UHVHTJICRJOTIZ-CUUWFGFTSA-N 451.472 1.338 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccc(CS(N)(=O)=O)cc1 10707153 YDFFIPJSNHVFRG-UHFFFAOYSA-N 470.477 1.797 0 40 JDAB Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(-c3ccco3)nc2n(C)c1=O 11758271 HOMAUDFPDOYJIO-UHFFFAOYSA-N 481.490 1.789 0 40 JDAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c4nonc34)CC2)cc1OC 12321064 GTDPCOJZFIJJDT-UHFFFAOYSA-N 480.930 1.969 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)[C@H]1CCS(=O)(=O)C1 12745238 ZWYDPNCONZWBQM-STQMWFEESA-N 480.992 1.171 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccccc1 12771824 JEMTWORXVLEDDL-APWZRJJASA-N 474.535 1.859 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccc2c(c1)OCO2 13117509 HKJOERMVXWUBHP-UHFFFAOYSA-N 485.562 1.557 0 40 JDAB CCn1cc(C(=O)NCCC(=O)NCCc2ccc(O)cc2)c(=O)c2cc3c(cc21)OCO3 13609004 MNDGXSYIQPFEPO-UHFFFAOYSA-N 451.479 1.935 0 40 JDAB O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 22067850 BJEXIQVIYRFTLV-UHFFFAOYSA-N 492.575 1.854 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1C 22268674 RWNNJDBEMLGDLT-JOCHJYFZSA-N 475.611 1.732 0 40 JDAB COc1ccc([C@@H](CNC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)N2CCOCC2)cc1OC 22526936 CXVFIMUCRNERHQ-HXUWFJFHSA-N 482.537 1.287 0 40 JDAB CCN1CCN(C(=O)[C@H](C)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)CC1 22912226 BEXKUUZZQLJWNT-KRWDZBQOSA-N 472.659 1.534 0 40 JDAB COC(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)nc1 22963011 YHXJCCRTLHMULO-UHFFFAOYSA-N 463.512 1.929 0 40 JDAB CC(C)CN(C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23074808 HTMJFPJUVTWQSR-INIZCTEOSA-N 489.532 1.841 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cnn(-c2ccccc2)n1 23990240 LBRORMIIKWZXLF-UHFFFAOYSA-N 470.555 1.520 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 35414368 XGBPRGBQEMVIPU-OAQYLSRUSA-N 482.493 1.090 0 40 JDAB Cn1cc(C(=O)N2CCOCC2)c(O)c1-c1nc2cc(NC(=O)[C@H]3CCCO3)ccc2n1C 36370041 KQXYZUJSSJOHKA-GOSISDBHSA-N 453.499 1.874 0 40 JDAB biogenic CCn1nc(C)c(CCC(=O)N2CCC[C@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)c1C 57730185 CXSBLIUVWHSAQM-INIZCTEOSA-N 459.576 1.700 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31 101174898 PJLYTVQEDZKMFE-STAIJTIZSA-N 458.517 1.700 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 105347403 NIYWENHKSUWDEC-KXDKRWLWSA-N 469.925 1.958 0 40 JDAB COc1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)c1 107167824 YVAISEJIQGBIRF-SOLBZPMBSA-N 454.460 1.887 0 40 JDAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 214667999 XIFJLSUMXASHAC-RIYZIHGNSA-N 485.312 1.808 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1 222772559 FFPAGDWDRWTIGA-UHFFFAOYSA-N 495.623 1.561 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224315384 VMTNEACTDZSQJV-UHFFFAOYSA-N 495.623 1.595 0 40 JDAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224865175 MBUGYJMOZMBOCF-HNNXBMFYSA-N 461.515 1.914 0 40 JDAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC1 408699217 VNJMLLQCVHJNIG-UHFFFAOYSA-N 453.542 1.770 0 40 JDAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 575425546 GBIZYTRKQKTEDR-QGZVFWFLSA-N 475.633 1.563 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1 1363434 UIVKIKLMPHNJRN-INIZCTEOSA-N 457.618 1.787 0 40 JDAB C[C@H](c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C 3379670 BFRZYEZJNARVEP-LLVKDONJSA-N 477.978 1.498 0 40 JDAB Cc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1 8624565 BPETXMHJGYCXFC-SGKWCMOWSA-N 468.554 1.345 0 40 JDAB biogenic,in-vitro COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1 8687075 CEDRKGSBPOETMZ-UHFFFAOYSA-N 454.552 1.673 0 40 JDAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/NC(N)=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 8788810 GFJQQPYCTIQFPJ-BIRRBMNTSA-N 461.559 1.353 0 40 JDAB biogenic O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)NCc1ccco1 9382046 UKOZYGUNMHLWNL-UHFFFAOYSA-N 456.459 1.375 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 9576336 CCIAJOARAQOPEU-IBGZPJMESA-N 465.959 1.818 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1 9974322 MRERQDKDQAEZMB-AWEZNQCLSA-N 453.542 1.382 0 40 JDAB CCOc1ccc(C(=O)NCC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)cc1OCC 12778129 LXXZFJMBADUZJR-UHFFFAOYSA-N 467.530 1.239 0 40 JDAB C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N1c2ccccc2NC(=O)C1(C)C 12795742 WDGCLNOBXWWLQT-AWEZNQCLSA-N 484.534 1.811 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12934026 RYAMFLXQTVYPNJ-QHCPKHFHSA-N 456.612 1.525 0 40 JDAB O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)Nc1cccc(I)c1 13148537 VTBOOJNRMCMADP-AWEZNQCLSA-N 459.215 1.701 0 40 JDAB CCOc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13151028 YXJJWOVDRSUIAS-GOSISDBHSA-N 475.567 1.692 0 40 JDAB CN(C)C(=O)CN1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1 22791560 XXMSIRCYQRPAOH-UHFFFAOYSA-N 487.196 1.654 0 40 JDAB CCOC(=O)c1ccc(N2CCN(Cn3nc(C[C@H]4CCS(=O)(=O)C4)oc3=S)CC2)nc1 23145215 LFQCQVNITXASLB-OAHLLOKOSA-N 481.600 1.534 0 40 JDAB COc1cc(C(=O)NCc2ccccc2CN2CCOCC2)ccc1OCC(=O)N1CCOCC1 24573737 PRNOYUISQOBTQT-UHFFFAOYSA-N 483.565 1.695 0 40 JDAB CCS(=O)(=O)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)no2)C1 36351139 FPAFLHYVSJQUHM-KRWDZBQOSA-N 483.616 1.202 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1OC 36386965 ADWVUZXDTNMZHE-KRWDZBQOSA-N 459.568 1.988 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)COC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)c2ccccc2O1 40023441 YLFBDJJWVDTSQN-TZIWHRDSSA-N 453.495 1.524 0 40 JDAB CCOC(=O)N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1 67287753 DAJKESRHWCYNMD-IBGZPJMESA-N 462.503 1.259 0 40 JDAB COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cccc(OC)c3O)c(=O)n12 100870378 DJUPRGIZJFQBAK-CBDZQMKSSA-N 452.488 1.573 0 40 JDAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 101956347 YHKWYEVNKALBPI-SYWGBEHUSA-N 458.521 1.690 0 40 JDAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cc(C)nc(C2(C)CCN(C)CC2)n1 257328282 XEZLDIFMGUFSTB-QFIPXVFZSA-N 464.614 1.841 0 40 JDAB CCc1ccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 260888384 MRGLONRVPKFVCH-QGZVFWFLSA-N 497.639 1.849 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408601031 DSHUNBLTLJRBFW-UHFFFAOYSA-N 461.584 1.956 0 40 JDAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409207309 VEUUZQUZXRLEQB-GIJQJNRQSA-N 469.475 1.997 0 40 JDAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCC2)CC(=O)N[C@H](Cc2ccccc2)C1=O 643560052 IVRVICDDEZVYKD-FCHUYYIVSA-N 492.576 1.422 0 40 JDAB Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 3360913 BMJYSRNJEQYLBF-UHFFFAOYSA-N 450.451 1.267 0 40 JDAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc(-n5cncn5)cc4)CO[C@H]23)cc1 4259831 FHYJHULOMQDLCX-UWHLTILDSA-N 490.480 1.192 0 40 JDAB biogenic,in-vitro COc1ccc(-c2nnn(Cc3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[nH]3)n2)cc1OC 4396005 WMCDYQUMMHFSTF-UHFFFAOYSA-N 463.433 1.421 0 40 JDAB Cc1c(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)sc2nc3n(c(=O)c12)CCC3 8777156 JTELOAAUJKTNSP-ZDUSSCGKSA-N 465.553 1.048 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)O)CC2)cc1 8918249 JNGJXNRLSLWWMG-LPHOPBHVSA-N 467.588 1.516 0 40 JDAB biogenic COc1ccc(CC(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1 9391806 UZPDFDKFWVULQH-KRWDZBQOSA-N 462.524 1.215 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 9499625 JUSCORLOUXBEPN-UHFFFAOYSA-N 482.584 1.223 0 40 JDAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9509899 ITKDFMMWKDRHBF-LLVKDONJSA-N 479.506 1.974 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCN1C(=O)c3ccccc3C1=O)n2CCC 9583587 VYOXBNITYGEDDO-UHFFFAOYSA-N 481.509 1.826 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1 9726569 GFNKAFNCUWHJKN-INIZCTEOSA-N 461.540 1.990 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)CC1 11404712 RGVSSAZYKZBOQK-KRWDZBQOSA-N 477.539 1.248 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 12080763 HUJLHQDYNONSEY-SFHVURJKSA-N 451.932 1.428 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2ccc(Cl)cc2Cl)c(=O)n1CC(=O)NCCOC 12550153 ZSYTZWZEEDSBBL-NCCXNOBSSA-N 459.351 1.152 0 40 JDAB CC(=O)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12604525 YOSVKFVIRLJMPU-UHFFFAOYSA-N 469.523 1.870 0 40 JDAB CCN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)CC(=O)N[C@H]1CCS(=O)(=O)C1 12630549 VCUQGQGNGGPYOT-SFHVURJKSA-N 457.552 1.481 0 40 JDAB O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)C1=CC=CN2CCS(=O)(=O)N=C12 12786726 GXFTWKBAPKSVEK-AWEZNQCLSA-N 490.607 1.972 0 40 JDAB CC(=O)N[C@H]1[C@@H](Oc2ccc(C)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13102298 UHVHTJICRJOTIZ-POHUPDAJSA-N 451.472 1.338 0 40 JDAB C[C@@H](OC(=O)CNC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13135114 YYRCUTWHGQVREO-OAHLLOKOSA-N 493.513 1.147 0 40 JDAB NS(=O)(=O)c1ccc(CCn2c(SCC(=O)NC3CC3)nc3ccccc3c2=O)cc1 14141275 YFHLTJFQURKHJW-UHFFFAOYSA-N 458.565 1.657 0 40 JDAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCO2 14164199 BJRRKJWAGCVXIH-DMZKTXOQSA-N 463.454 1.035 0 40 JDAB CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c2ccccc2O1 14236443 LIICRPVEAWBKEL-CPJSRVTESA-N 462.506 1.700 0 40 JDAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)N1CCOCC1 15185777 XUJGASRQQQFSAO-LBPRGKRZSA-N 481.354 1.418 0 40 JDAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)n1N 15912837 LPPBHWKSTUTMLN-UHFFFAOYSA-N 476.584 1.957 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2cccc3ccccc23)c(=O)n1CC(=O)NC[C@@H]1CCCO1 16044290 NNGQUDNVOIRTDP-MGGMBMGUSA-N 466.559 1.531 0 40 JDAB CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 19818679 NRHJGNFAZUZZGP-QHCPKHFHSA-N 479.581 1.563 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1Cl 20030998 NBHHERUJPCRFMN-UHFFFAOYSA-N 490.003 1.536 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](N1CCSCC1)C(Cl)(Cl)Cl 20282293 LZPRGYPNSSADSR-CQSZACIVSA-N 472.803 1.692 0 40 JDAB CCN(C(=O)CSc1nnc(NCCOC)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22301780 KFSUDFJXZXCYNA-UHFFFAOYSA-N 491.599 1.222 0 40 JDAB C[C@H](C(=O)NCCCN1CCN(C)CC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 22829856 ODDBOOLLWXKCHG-CQSZACIVSA-N 451.420 1.902 0 40 JDAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1 27556138 XGPAPNJIBXXTQW-HNNXBMFYSA-N 451.570 1.306 0 40 JDAB CCCNC(=O)CN1CCC(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1 31932540 MWMVTVABMZEUBG-UHFFFAOYSA-N 496.538 1.466 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(C(=O)N3CCCC3)CC1)n2C 32876610 GGCVTBKCHBKJEL-UHFFFAOYSA-N 476.603 1.116 0 40 JDAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n12 34713750 WRPMUSKKLWYKDI-AXWGVCDASA-N 466.515 1.876 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(OC)cc2OC)CC(=O)N3)CC1 38828345 UEBRECRUCHEMDE-OAHLLOKOSA-N 499.524 1.631 0 40 JDAB CC[C@@H](C)NC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 58174286 PGVXIJCRQOCFJE-OAHLLOKOSA-N 455.577 1.526 0 40 JDAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]([C@@H]4NC(=O)NC4=O)C3)c2)C1 109047384 XUNWAVQVDHYGIQ-HIRMHNASSA-N 462.572 1.413 0 40 JDAB CN1CCN(C(=O)C2CCN(C(=O)[C@@H](C(=O)c3ccccc3)n3cc(Cl)ccc3=O)CC2)CC1 199407901 AYYQBILKMONANN-JOCHJYFZSA-N 484.984 1.938 0 40 JDAB CN1CCN(C(=O)C2CCN(C(=O)[C@H](C(=O)c3ccccc3)n3cc(Cl)ccc3=O)CC2)CC1 199407918 AYYQBILKMONANN-QFIPXVFZSA-N 484.984 1.938 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222414277 DQSCSOQCQNFXPI-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)s1 225092536 YJTKYMXFBKCIPS-SNVBAGLBSA-N 460.559 1.605 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc(C(=O)OC)c1 408628458 XRFLYXIOHSCTQY-UHFFFAOYSA-N 480.495 1.682 0 40 JDAB NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)C1 2056226006 HPIKLCHHIHONMF-MMOPVJDHSA-N 455.477 1.789 0 40 JDAB Nn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(OC(F)F)cc1 3428011 OUHFZOIODDFWHA-UHFFFAOYSA-N 498.537 1.359 0 40 JDAB C=Cc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 5049638 RHBNHRBVKKWCEO-KNOXWWKRSA-N 450.440 1.792 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nn3cnc4ccc(Cl)cc4c3=O)c2)CC1 8753981 OQZJCUSRQZMGMY-UHFFFAOYSA-N 489.941 1.287 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)ccc21 9056498 AMTLYXSFWUTZPU-QHCPKHFHSA-N 469.519 1.811 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9255851 VGBNVXHTFMXSNH-UHFFFAOYSA-N 498.971 1.789 0 40 JDAB COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 9283602 WZZMASQCXHYYSY-UHFFFAOYSA-N 478.479 1.240 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C[C@@H](NC(C)=O)c1ccccc1 9439050 HXROHGJBPNIBNU-GOSISDBHSA-N 477.539 1.695 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccs2)ccc1F 9577879 RCRRPIJLNMUYIZ-KRWDZBQOSA-N 455.533 1.365 0 40 JDAB O=C(Cn1ncc(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9765411 GJYOQYAIUTZVCD-UHFFFAOYSA-N 484.534 1.091 0 40 JDAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9908704 CDLWEJWMQRDQIQ-UHFFFAOYSA-N 489.019 1.879 0 40 JDAB CC(=O)N[C@@H](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1 9989278 SNKYFGBNUNJBPW-SFHVURJKSA-N 451.570 1.653 0 40 JDAB CNS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1cc(Br)ccc1OC 12581080 OQXNZBQNVOKJFG-UHFFFAOYSA-N 463.375 1.985 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)C[C@H](C)O1 12979544 RVULCQBPZAMUQF-SFTDATJTSA-N 478.659 1.439 0 40 JDAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13128552 CUOAQRDKXURMOM-QMMMGPOBSA-N 454.310 1.515 0 40 JDAB NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 13141659 ZCNLMXWHCMKCCN-UHFFFAOYSA-N 452.536 1.884 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)c1 14095162 FROBIVBIHOVJPD-HJPURHCSSA-N 490.582 1.223 0 40 JDAB COc1ccccc1[C@H](C)NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 14233670 XPEBAWPNRMLXSB-GOEBONIOSA-N 452.554 1.652 0 40 JDAB CCCn1c(=O)n(CC(=O)OCC(=O)NCC(=O)Nc2cc(C)ccc2OC)c2ccccc21 17245312 FZDURGWKRNNHMI-UHFFFAOYSA-N 468.510 1.828 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCN(Cn3nnn(-c4ccc(Cl)cc4)c3=S)CC2)C[C@@H](C)O1 23194893 YCIKYKFVUHLQDN-HUUCEWRRSA-N 488.039 1.381 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccncc2)CC1 23846386 XOYYETJIVSQKKE-QGZVFWFLSA-N 460.556 1.254 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@H]4CS[C@@]5(C)CSCC(=O)N45)CC3)n2)cc1 40149072 QYDWAOPPKFFPGH-VGSWGCGISA-N 489.623 1.796 0 40 JDAB CCOC(=O)c1sc(Nc2ccc(NC(=O)C[C@@H](NCCOCCO)C(=O)O)cc2)nc1C 65090318 ITKLYQHFFAIPEI-MRXNPFEDSA-N 480.543 1.752 0 40 JDAB CCOc1ccc(NC(=O)c2cnc(N3CCN(CC(=O)N4CCCC4)CC3)nc2N)cc1 71772242 JUNSXIMGLAGORC-UHFFFAOYSA-N 453.547 1.454 0 40 JDAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@H](C)O)CC1 100776637 RZCZBMXJNMINTF-ZOFXXKQRSA-N 489.635 1.506 0 40 JDAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225025402 GNSAJUAUUMTZNT-MRXNPFEDSA-N 473.551 1.783 0 40 JDAB NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 230094170 NAWIDBUIYAHRKJ-RTBURBONSA-N 483.999 1.044 0 40 JDAB Cc1nnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 8794680 ZVKVHCIQUFYYAJ-UHFFFAOYSA-N 484.611 1.702 0 40 JDAB biogenic COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2sccc2C)c(N)n(Cc2ccccc2)c1=O 9254875 PEGHFHKJCUTQDL-UHFFFAOYSA-N 471.491 1.223 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9585939 HYNYQBCNHSEYAD-LJQANCHMSA-N 494.639 1.916 0 40 JDAB CS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)cc1 11537663 SFLRFFABXQAQDX-UHFFFAOYSA-N 493.497 1.878 0 40 JDAB CCOc1ccc(N2C[C@H](NC(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)CC2=O)cc1 12180206 HMKBNRVKJNTCSC-MRXNPFEDSA-N 460.512 1.837 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C 12638825 ZQVFXAOCOTZHMV-NSHDSACASA-N 459.908 1.070 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 13163354 NHMKFJCREAWILV-MRXNPFEDSA-N 457.556 1.888 0 40 JDAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(C(=O)c2cccs2)CC1 14083321 SARNDOOVISYIET-UHFFFAOYSA-N 465.553 1.172 0 40 JDAB CSc1cccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2=O)c1 14242857 ICFKINCHUDPHPH-ZIAGYGMSSA-N 477.564 1.979 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(=O)[nH]c1=O 14624297 DFANZSGCRXQGDS-UHFFFAOYSA-N 499.568 1.854 0 40 JDAB COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1=O 16695621 YLMFZSHXUOJBEP-MBSDFSHPSA-N 479.533 1.867 0 40 JDAB O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)Nc1ccc(OC(F)(F)F)cc1 16849746 WEVPKQQTLNNINX-GFCCVEGCSA-N 471.417 1.490 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)nc2)CC1 17934781 KPJUZWCJTXUGMF-OAQYLSRUSA-N 476.624 1.710 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC 20762178 NZNUESWBQPUJHN-QHCPKHFHSA-N 482.537 1.619 0 40 JDAB biogenic CCOC(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2 33528055 KQFFZUUCGDVAGO-MLOQNGDNSA-N 458.517 1.511 0 40 JDAB COc1ccc([C@@H](CN2CCN(C)CC2)NC(=O)CSCC(=O)Nc2cc(C)on2)cc1 58200949 IJRJSFHECZHUHJ-LJQANCHMSA-N 461.588 1.768 0 40 JDAB COC(=O)[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 58306371 RCPWRFKMHDLFNT-QFIPXVFZSA-N 473.551 1.330 0 40 JDAB O=C(CN1CCCC[C@H]1C1OCCO1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 69263323 WPKUZWFNXJWTEG-KRWDZBQOSA-N 457.980 1.400 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1 96905153 TXEBPYCDBHYBPL-JOCHJYFZSA-N 490.670 1.763 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)ccc1Cl 100377228 PSFUCQBYNSURMM-WSOZGMELSA-N 463.826 1.392 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(I)cc1 102187316 ISPCCSQXSRQOMV-ZIAGYGMSSA-N 470.263 1.948 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@@H]3C2=O)c1 107368311 KVEPHZKIDCJWCD-SOLBZPMBSA-N 466.471 1.960 0 40 JDAB COCCC(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 585284922 KFPFAWSYKDZGBM-QFIPXVFZSA-N 454.951 1.910 0 40 JDAB CC[C@H](C)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)[C@H](C)O)[C@H](C)CC 2356096492 LGIMTMVYELFFPP-KIEDKLRZSA-N 470.655 1.486 0 40 JDAB COc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(S(N)(=O)=O)cc4)c3n2)cc1 2718469 OBJUQATWWHEXTK-UHFFFAOYSA-N 486.535 1.908 0 40 JDAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(F)cc1F 3315587 JCHSYYYVAINCNC-UHFFFAOYSA-N 458.414 1.920 0 40 JDAB CCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3346548 AKVDYKRJAHHXCD-UHFFFAOYSA-N 477.550 1.893 0 40 JDAB CCOC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)OCC)[C@H]1OC(=O)OCC 5431605 RAUMNXABQQIEJC-OLMNGRFOSA-N 480.419 1.463 0 40 JDAB Cc1cccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 8598778 OYGXMLIMQLAJHX-OAHLLOKOSA-N 455.540 1.390 0 40 JDAB O=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9364247 KHLBFXRSYDZAQO-UHFFFAOYSA-N 474.944 1.933 0 40 JDAB O=C(OCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9465694 WSMRMXAAANFUKZ-UHFFFAOYSA-N 464.883 1.771 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2ccnc2)cc1 9468550 DKAKZGVWQHLJHV-QGZVFWFLSA-N 476.580 1.933 0 40 JDAB Nn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O 9510240 JTDJVBNUPGWDSK-LBPRGKRZSA-N 450.567 1.234 0 40 JDAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)N1CCOCC1 9596062 DDKYJSJMSXXQNT-SFHVURJKSA-N 463.556 1.876 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)CC1 9673879 IYSJDMJGOWTJCQ-UHFFFAOYSA-N 497.961 1.811 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1 9764186 VOZVNUIPRUZSQX-HSZRJFAPSA-N 471.579 1.996 0 40 JDAB Cc1ccc(-n2ncc3c(=O)n(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)cnc32)cc1 10251678 QQGZUPIJPSXVCI-UHFFFAOYSA-N 494.533 1.295 0 40 JDAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140253 LGIAZKMBWCMTNF-SFHVURJKSA-N 471.457 1.274 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1CCc1cccs1 12575732 ALUPLRZSUVHBEM-UHFFFAOYSA-N 480.543 1.185 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)cc1 12890673 BHBLZTHTPITRHQ-HXUWFJFHSA-N 479.624 1.669 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1 13140100 ZJHBCIJOCBXRAC-UHFFFAOYSA-N 473.523 1.362 0 40 JDAB CCCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 14067275 YAJYHOFIJKVHDW-QGZVFWFLSA-N 478.640 1.980 0 40 JDAB COCCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1ccccc1 14112923 NXWKJSZRPPOGGL-UHFFFAOYSA-N 458.544 1.970 0 40 JDAB NC(=O)NCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 14942016 YDBWWRGGPGTXNO-UHFFFAOYSA-N 466.482 1.647 0 40 JDAB COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 15351954 YFFNWEQFERMXDN-UHFFFAOYSA-N 460.556 1.989 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1 16517743 AXINEUWLNDAOFR-UHFFFAOYSA-N 462.597 1.589 0 40 JDAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)cc1 16858758 GMTPUEOGPLODQQ-VOMSXAGXSA-N 460.508 1.799 0 40 JDAB C[C@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc23)C[C@@H](C)O1 17885898 JQJJKGOMUZUBIV-MKXGPGLRSA-N 491.610 1.687 0 40 JDAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1 20236659 GHHZYUMYHRCOMA-UHFFFAOYSA-N 467.569 1.421 0 40 JDAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21 22610512 PYUPEWAEPBUJGU-CYBMUJFWSA-N 458.906 1.498 0 40 JDAB NC(=O)N[C@H](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1 22660047 GDMMLZNBYCXACN-LJQANCHMSA-N 480.974 1.777 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 22798879 ISODOTFZZBTHDW-KRWDZBQOSA-N 490.548 1.285 0 40 JDAB Cc1cc(CN2CCN(CC(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)no1 22803056 JQYZVKKXDLBKIJ-HSZRJFAPSA-N 454.531 1.075 0 40 JDAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23872963 MYJNRERCYOGPRX-LJQANCHMSA-N 466.563 1.390 0 40 JDAB O=C(CCS(=O)(=O)c1ccc(F)cc1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 32691628 SIWFCKCPWFOKRE-UHFFFAOYSA-N 471.528 1.754 0 40 JDAB CCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C 36006112 FHXNAZHQASAFKK-UHFFFAOYSA-N 493.568 1.257 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 62606680 GCMJFZMINXOCSH-UHFFFAOYSA-N 496.563 1.330 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN(c4cnccn4)CC3)cc21 70898829 FXZYDQSRDJDJMW-UHFFFAOYSA-N 472.571 1.160 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2nc(C)cc(C)n12 89598883 GTVNFILVHOPKME-UHFFFAOYSA-N 492.583 1.501 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)c1 107427579 GPLSOXZLBIFSLX-SOLBZPMBSA-N 454.460 1.887 0 40 JDAB Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c(C)c1 224207967 FSACDHQCNKDNQN-UHFFFAOYSA-N 483.612 1.515 0 40 JDAB O=S1(=O)C[C@@H](O)[C@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(Br)cc2)C1 575420560 CSZJUCGBOZUIGN-HZPDHXFCSA-N 462.343 1.508 0 40 JDAB CC(=O)N1CCN(Cc2c(C)nn(C)c2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913417 WQQOVXZUKXZHCQ-UBFVSLLYSA-N 482.666 1.651 0 40 JDAB O=C(Cc1ccccc1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 2192823 KGOSVSSHZGGXIN-HXUWFJFHSA-N 462.359 1.734 0 40 JDAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cc(C)on3)[nH]c2=O)cc1OC 2712635 GBOYYTYDSAOKEA-UHFFFAOYSA-N 460.472 1.649 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC2=CCCCC2)ccc1F 3027826 RLUYTGBNHSGJPD-FQEVSTJZSA-N 467.563 1.994 0 40 JDAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 3381075 BKQYNFVZWMBBJI-UHFFFAOYSA-N 450.517 1.949 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5663226 AVWLAAMRGGKGRS-YQYRJILISA-N 497.464 1.403 0 40 JDAB COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)cc1 8445407 SMCNCNPURZKJMG-OAQYLSRUSA-N 474.395 1.983 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1 8693841 BOSQPBFTYGFYOJ-RDTXWAMCSA-N 475.976 1.526 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1c(C)nc2ncnn2c1C 8776088 VXRKBUCAZGKNRX-KRWDZBQOSA-N 459.576 1.505 0 40 JDAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8896639 GNAPYALUAJNWNU-UHFFFAOYSA-N 494.595 1.056 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCN1C(=O)c2ccccc2C1=O 9083599 CUAGZPQTUDWAKO-MGPLVRAMSA-N 487.317 1.818 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 9097112 GJCDCXRRZLLOCD-ROUUACIJSA-N 452.573 1.688 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2 9119429 DNTVPGHIDZUQHO-UHFFFAOYSA-N 459.524 1.345 0 40 JDAB CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9722608 FEVIJVDFUNEALO-UHFFFAOYSA-N 467.525 1.908 0 40 JDAB Cc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9724425 LTOZEZURTZJVIH-UHFFFAOYSA-N 487.578 1.809 0 40 JDAB CN(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl 10386212 DYYLYGJFOHUVBM-ZDUSSCGKSA-N 485.372 1.154 0 40 JDAB CCn1nc(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c2ccccc2c1=O 12923960 MRLBDQXIJOGBQH-UHFFFAOYSA-N 454.508 1.619 0 40 JDAB O=C(NCCN1CCOCC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12976927 DNVUCTLQCKMMPJ-UHFFFAOYSA-N 451.376 1.342 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 13501531 SJYOGGNYGRMFMX-JOCHJYFZSA-N 458.515 1.485 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)N(C)Cc2ccccc2)cc1 15940549 IHKABVRCRPUDCX-MRXNPFEDSA-N 461.540 1.856 0 40 JDAB COc1cccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)c1 22531774 AOMGZRKCKKEDHD-NQIIRXRSSA-N 451.479 1.311 0 40 JDAB O=C(C[C@@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O)N1CCCC1 23995969 JKKWFSKVXRPQKX-NRFANRHFSA-N 499.593 1.037 0 40 JDAB COc1ccc(COC[C@H](O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC 25562667 KWFRUKUXIOLTAT-QGZVFWFLSA-N 456.586 1.649 0 40 JDAB CCOC(=O)c1c[nH]c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2c1=O 32606629 KXJWALAAEBANHB-UHFFFAOYSA-N 485.518 1.978 0 40 JDAB CC[S@](=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32722054 XURYWFOLVPJEIF-SSEXGKCCSA-N 464.565 1.732 0 40 JDAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1 32744583 GXZNGDXXPRCOAW-UHFFFAOYSA-N 466.604 1.360 0 40 JDAB C[C@@H](Sc1nnc([C@@H]2CCS(=O)(=O)C2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32777883 ITBSLWSTLGXNIM-NXEZZACHSA-N 491.517 1.370 0 40 JDAB O=c1n2c3ccccc3n1CCOCCOCCn1c(=O)n(c3ccccc31)CCOCCOCC2 32815315 HXQVDNUEIPZYFM-UHFFFAOYSA-N 496.564 1.700 0 40 JDAB CCCn1nnnc1COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 32906242 OBVCCULFNAJHIU-CQSZACIVSA-N 488.364 1.122 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S 35590886 UULCACGJHWSRRB-GXQSQTKBSA-N 470.551 1.495 0 40 JDAB COc1ccc([C@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)c(OC)c1OC 40050060 ZMYXAAPAKURUQL-INIZCTEOSA-N 463.921 1.416 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 169685362 PSFUCQBYNSURMM-KGWSRGFLSA-N 463.826 1.392 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222388745 HCQMWHHVSGXUMU-KRWDZBQOSA-N 464.563 1.910 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223798196 LONZXGTWRMNPEH-INIZCTEOSA-N 493.557 1.916 0 40 JDAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 224469295 DCWXPFNGTSNQLW-UHFFFAOYSA-N 497.664 1.871 0 40 JDAB CCOc1cc(CNC[C@@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCOCC1 585273462 PTKIJQNIGUSYTG-VWLOTQADSA-N 471.602 1.707 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 8666407 OKXAODJZCYCKQY-UHFFFAOYSA-N 462.480 1.540 0 40 JDAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12 8673155 NYDQXVJTUCEHOW-UHFFFAOYSA-N 459.524 1.768 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8735930 IORHNUAKBOZGJR-UHFFFAOYSA-N 475.505 1.768 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 8897909 MRRWBNGSBWTDSY-LFPIHBKWSA-N 464.478 1.989 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2-c2ccc(C)cc2)c(N)n(Cc2ccccc2)c1=O 8899139 HBDLMDYARGAYIY-UHFFFAOYSA-N 477.550 1.920 0 40 JDAB COc1ccc(-c2nc(SCC(=O)Nc3cc(C)on3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC 8901500 XWKDIYCAGYUVHE-UHFFFAOYSA-N 498.521 1.739 0 40 JDAB CC(C)CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CCS(=O)(=O)C1 9119491 CTAOUBZRUDSEKO-HJGBXLFDSA-N 468.616 1.534 0 40 JDAB O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc2c(c1)OCO2 9418631 CKRIECRFPCLCOD-INIZCTEOSA-N 459.524 1.961 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1 9783163 UJMWSFWZUCCDKE-UHFFFAOYSA-N 480.568 1.493 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)S(=O)(=O)c1cccs1 9824168 IGXOBGLXWKAEKD-UHFFFAOYSA-N 461.562 1.041 0 40 JDAB C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)C1 10386005 RBUDXNXLESLDQU-ZBFHGGJFSA-N 461.950 1.763 0 40 JDAB Cc1ccc([C@@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)N(C)C)cc1 11997813 GSTQBQGBIOOVLW-LJQANCHMSA-N 465.597 1.951 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCn2nnc3ccccc3c2=O)c1 12821839 LSGGJQSHTIFFMC-UHFFFAOYSA-N 459.528 1.859 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C1 12943019 XPELJPXVPLYBOG-KOEDOTQGSA-N 466.556 1.531 0 40 JDAB CC(=O)N[C@@H]1[C@@H](Oc2ccc(C)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13102296 UHVHTJICRJOTIZ-ITBHCLRTSA-N 451.472 1.338 0 40 JDAB COc1ccc(CNC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 13608887 JPLFNKXEWSYMIM-UHFFFAOYSA-N 489.594 1.927 0 40 JDAB CCCN1C(=O)C2=C(Cn3c1nc1c3c(=O)n(C)c(=O)n1C)N(C)C(=O)N[C@H]2c1ccc(C)cc1 15106147 VGKYMRNBMVHXNK-KRWDZBQOSA-N 477.525 1.149 0 40 JDAB COc1ccc(OCCN2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 22797695 YEVKPOSCEJLYSG-UHFFFAOYSA-N 456.499 1.769 0 40 JDAB O=C(NC[C@@H]1CCCO1)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851581 ZOSSUOJYNXBUNU-SIKLNZKXSA-N 498.555 1.829 0 40 JDAB CC(C)CN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 36308229 VEBXSFYDZPIBGB-UHFFFAOYSA-N 472.590 1.292 0 40 JDAB Cc1ccccc1-c1noc(CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)n1 36647622 ZESQCIRYZBSASS-UHFFFAOYSA-N 484.582 1.783 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O 37246095 VINHSFCPOKEYLJ-ZSXDVEMLSA-N 491.415 1.402 0 40 JDAB Cc1nnsc1C(=O)N1CCC(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 96119234 HROVVOIBDCHVMP-UHFFFAOYSA-N 475.596 1.513 0 40 JDAB COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 96220900 GIZAATNHZUKRNU-NEWSRXKRSA-N 464.522 1.703 0 40 JDAB biogenic CC[C@@H]1[C@@H](c2c(O)n(C)c(=O)n(C)c2=O)N2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O 100750997 UKLCINOAQAXOCP-BZBPNQSOSA-N 464.566 1.080 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 224080751 MBJMJQFUUJOXEK-UHFFFAOYSA-N 480.977 1.870 0 40 JDAB CN(c1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O 224216420 SXTWNCWJTODTEA-UHFFFAOYSA-N 455.558 1.142 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1OC 225164935 UICVZVFEGDFZEG-UHFFFAOYSA-N 468.528 1.667 0 40 JDAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@H](CC(N)=O)C(=O)O 256027936 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COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 8861061 XPBWITBWOZQEFV-FDDCHVKYSA-N 471.535 1.683 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1ccc2c(c1)OCO2 8879789 YCZKNRKZZKORSF-INIZCTEOSA-N 461.540 1.895 0 40 JDAB COc1cc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc(C(C)=O)cc3)C2)ccc1OCC(N)=O 9130048 DGSRNSUMTPKKFC-QHCPKHFHSA-N 469.450 1.739 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc3ccccc3)C2)cc1 9184114 YUDYEIKVJQHWID-PKOBYXMFSA-N 459.568 1.917 0 40 JDAB Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9403264 YZDLJFBYUBWQEU-UHFFFAOYSA-N 472.523 1.548 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)cc1C 9577568 SIUDHEVEDOZMBD-OAQYLSRUSA-N 493.557 1.355 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCOCCOCCOCCOCC2)cc1 9873314 QZVDORHXCFFACW-QFIPXVFZSA-N 486.631 1.597 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10232167 XYULYXBQGFXUQU-INIZCTEOSA-N 451.355 1.814 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O 11915112 QCDRMVNPSDIPMP-UHFFFAOYSA-N 458.471 1.645 0 40 JDAB CN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)[C@H]1CCS(=O)(=O)C1 12541589 PDYNCFWCQYDZDB-AWEZNQCLSA-N 490.921 1.943 0 40 JDAB CCn1c(COC(=O)C[C@](C)(O)C(F)(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12580596 GARQBHANEUKCAQ-SFHVURJKSA-N 479.477 1.824 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C1=O)OCO2 12821987 LPALCDQISHIBCK-QHCPKHFHSA-N 467.434 1.795 0 40 JDAB CN(C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13018510 ZCWZKWVFIDUTIC-UHFFFAOYSA-N 497.577 1.231 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1 13121459 SQZVSCMAOSUKNM-UHFFFAOYSA-N 478.596 1.580 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1 13128505 QUIQBYJLTNNFCY-OAHLLOKOSA-N 450.586 1.879 0 40 JDAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13141250 RKPJUVDDPPYKIO-UHFFFAOYSA-N 488.595 1.605 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969928 JLRMLSBSAUWVEO-DOWOIAEBSA-N 460.534 1.532 0 40 JDAB biogenic COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(OC)c2)cc1 16955025 JYVZIHURMTWLBF-UHFFFAOYSA-N 494.533 1.983 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CCNS(C)(=O)=O)s1 21759402 XJZDYNUVZDFQAN-UHFFFAOYSA-N 457.599 1.293 0 40 JDAB COC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)CC1 22614967 IZECGGBLCQKCTN-UHFFFAOYSA-N 478.523 1.635 0 40 JDAB O=C(CSc1nccn1-c1cccc(Cl)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 24923158 BCNJZEMEMSOHDI-QGZVFWFLSA-N 455.005 1.949 0 40 JDAB O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1)N1CCOCC1 25329425 AZQAZYFKYDDSGJ-NRFANRHFSA-N 461.584 1.269 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)N[C@@H]2CCOc3ccccc32)cc1 32747243 SJNLOWSKVUGPJI-AUUYWEPGSA-N 475.523 1.495 0 40 JDAB NC(=O)c1cc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc(C(N)=O)c1 32810314 DCKAGASNAJXPCN-UHFFFAOYSA-N 484.509 1.853 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)C1 35581176 AMJRAZWMOQMMDA-AAEUAGOBSA-N 475.452 1.892 0 40 JDAB COC(=O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 35645533 XUZRMMOSHNKHPK-DDTUGOMQSA-N 460.435 1.912 0 40 JDAB CCn1cc(C(=O)NCCCOC)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 49400506 LBZXOJWIJKXNSR-UHFFFAOYSA-N 469.995 1.834 0 40 JDAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)NC1CCCCC1 65101356 MILAOKPNUGROCQ-UHFFFAOYSA-N 458.588 1.797 0 40 JDAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCSCC2)CC1 67336932 YCGNPJLJJNFBEH-UHFFFAOYSA-N 479.628 1.519 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(OC)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 85408758 JHUFGLRYBFTRHU-YGWSKSRPSA-N 477.517 1.598 0 40 JDAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)s1 223161156 JPLJYZREXIPZND-UHFFFAOYSA-N 453.546 1.796 0 40 JDAB CC(C)n1cnc2cc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4cnc5c(N)ncnc54)[C@H](O)C3)ccc21 257291533 QHJQYBHTYTUYCT-LSRZYVKLSA-N 478.557 1.756 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N(Cc1cccs1)C[C@H]1CCCO1 503202306 FSKXJVMEPRRSQC-LJQANCHMSA-N 493.655 1.986 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(Cc1cnn(C)c1)CC2 1549168047 SOHDDHIXRVFZQT-QFIPXVFZSA-N 451.571 1.918 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC(C)C)[C@H]1c1ccco1 1799948 AEDSOYQNRBGKFU-QZFKAFNDSA-N 470.503 1.515 0 40 JDAB COC(=O)c1cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc(C(=O)OC)c1 3322502 WVAJRQDKUWDWJH-UHFFFAOYSA-N 453.407 1.302 0 40 JDAB Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1O 3871254 AAZMHPMNAVEBRE-OXUWNYNTSA-N 471.819 1.987 0 40 JDAB O=C(CSc1nnnn1-c1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9168095 OOVIIPXLJXDKDO-UHFFFAOYSA-N 478.531 1.553 0 40 JDAB COc1ccc(C[C@H](NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccc(OC)cc2)cc1 9200233 VPXANOAGNZLOAB-FQEVSTJZSA-N 477.521 1.551 0 40 JDAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 9256201 JHUNIGFYESOCFA-HNNXBMFYSA-N 451.570 1.660 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9544593 FUDYMONMRYLZKL-UHFFFAOYSA-N 465.597 1.758 0 40 JDAB COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(C(C)=O)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 9764148 TUVGWHRXHWUYQN-JOCHJYFZSA-N 473.551 1.224 0 40 JDAB Cc1c(NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)c(=O)n(-c2ccccc2)n1C 9765025 YHDTUEWYZFHGKL-UHFFFAOYSA-N 478.538 1.991 0 40 JDAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)NC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1 9955338 IZFXBBPFKHINAV-UHFFFAOYSA-N 454.531 1.688 0 40 JDAB CCN(CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10043909 GWTWERNXQVTWND-INIZCTEOSA-N 476.537 1.757 0 40 JDAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)C1=O 11858256 YKNVRRZLFLDPLV-MRXNPFEDSA-N 478.596 1.552 0 40 JDAB C[C@@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12739726 NICAYJHTPJRHLQ-FOIQADDNSA-N 488.518 1.359 0 40 JDAB O=C(CN1CCCCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12771044 HYRKXPYDHNIMKM-UHFFFAOYSA-N 451.589 1.947 0 40 JDAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)c1 13565609 GYVOUTZKZVKLQH-HXUWFJFHSA-N 451.531 1.274 0 40 JDAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)N(C)C 16132142 KOHGCSWTLUQFQO-CQSZACIVSA-N 491.591 1.649 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC 18108444 SSCAGPKOQPQPMJ-UHFFFAOYSA-N 481.596 1.708 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)NCC(=O)Nc2ccccc2Br)nc1 19354167 MPUZHOVWGUXGQK-UHFFFAOYSA-N 487.401 1.941 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1)Nc1cccc2ccccc12 19961730 BDJPEXCLQSEIRI-QFIPXVFZSA-N 487.564 1.108 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20030932 ARRDQNPPIBSXIN-UHFFFAOYSA-N 469.585 1.273 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1 20031079 BXVPJQBBECPHDU-UHFFFAOYSA-N 465.597 1.798 0 40 JDAB COc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)cc1 20111573 NYFNBXHGOMMVSX-SFHVURJKSA-N 453.451 1.555 0 40 JDAB biogenic CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(O)c(OCC)c1 20674908 UPYNFRSIPVLWLR-ROUUACIJSA-N 462.503 1.271 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)NCC1(N2CCOCC2)CCCCC1 23717387 OWRDVQODTAARDC-UHFFFAOYSA-N 482.622 1.283 0 40 JDAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23872946 RJDKFYXARQQUSP-UHFFFAOYSA-N 488.562 1.886 0 40 JDAB CN(C)C(=O)CN1CCCN(CC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)CC1 24676860 KNVUMXOYVBOXSI-UHFFFAOYSA-N 481.553 1.702 0 40 JDAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 25561968 SYHDSVIAEMYLAP-UHFFFAOYSA-N 451.589 1.472 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc1 31808707 QSZYKUJUFDWHBS-FQEVSTJZSA-N 450.539 1.509 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)CC1 35362444 QPSWHHLTVLLSKL-SFHVURJKSA-N 462.597 1.928 0 40 JDAB COc1cccc(CNC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1 65101354 IELDJAXJRMFSSJ-UHFFFAOYSA-N 496.593 1.673 0 40 JDAB CCOc1cccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)c1 223109065 MTUBLMRETNLBDR-UHFFFAOYSA-N 460.559 1.607 0 40 JDAB Cc1ccc(CS(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224463678 LVCBDFWLAKLFPW-UHFFFAOYSA-N 454.570 1.514 0 40 JDAB O=S1(=O)CC[C@H](N(CCO)S(=O)(=O)c2cc(Br)ccc2Br)C1 316215742 ZOQKTAYWGBKOPB-JTQLQIEISA-N 477.196 1.382 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 408654088 JLVHKZZEGNWZAB-INIZCTEOSA-N 499.476 1.166 0 40 JDAB CN1CC[C@H](C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)C1 585284332 HVUQXQDTSOEZDC-FDDCHVKYSA-N 465.978 1.517 0 40 JDAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(F)cc1 3228337 OMQDESQMZANCSW-UHFFFAOYSA-N 454.451 1.459 0 40 JDAB OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 4962270 LPPGGROADOAFKY-VDHUWJSZSA-N 476.161 1.779 0 40 JDAB CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)CC1 6075198 LPRLZLOXKRBFHM-INIZCTEOSA-N 477.514 1.907 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)NC(=O)[C@@H](C)O3)c(=O)n2Cc1ccccc1 9338265 XOOVBKXRIBCBFK-OAHLLOKOSA-N 488.504 1.786 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1 9612995 JABXTGIFAPKHLO-UHFFFAOYSA-N 472.567 1.628 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)NCc2ccco2)C(C)C)cc1 9630643 DYWRJESRZHXNCV-SFHVURJKSA-N 451.501 1.460 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 9664336 SIDSQPSQENHNCM-QGZVFWFLSA-N 468.553 1.130 0 40 JDAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)CC2)c1C 11907003 WWTGAVFBYRJLRP-UHFFFAOYSA-N 463.581 1.881 0 40 JDAB COc1ccc(/C=C/C(=O)OCC(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 12640885 UXVJUVRXQFHGLX-VQHVLOKHSA-N 486.546 1.862 0 40 JDAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)c1 12825144 CIRHZDBQGHHWML-OAQYLSRUSA-N 475.505 1.974 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 12867498 JZLGRGULKGODBO-UHFFFAOYSA-N 456.528 1.617 0 40 JDAB CC[C@@H](NC(=O)Cc1c(C)c2c(OC)cc(OC)cc2oc1=O)C(=O)N[C@@H](CCSC)C(=O)O 12885599 IXNFAEJADGPQSR-CVEARBPZSA-N 494.566 1.878 0 40 JDAB biogenic CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N([C@@H](C)CC)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 13038616 QDIVRZQWCXGQLB-PZJWPPBQSA-N 499.699 1.760 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)OC 13736243 ZOXUYMWWXQTTGW-UHFFFAOYSA-N 468.509 1.739 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cn3c(=S)nc4nc(C)cc(C)n43)CC2)c1 14230999 OQZHHBNLYRFCKK-UHFFFAOYSA-N 478.600 1.858 0 40 JDAB CCS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2 14399528 FTBDSVWQFOXIJZ-UHFFFAOYSA-N 459.568 1.958 0 40 JDAB O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)Nc1cccc(C(F)(F)F)c1 16849744 JCINPOVXFDURCS-ZDUSSCGKSA-N 455.418 1.610 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 18709285 UZNFLTPSPZTGEQ-HXUWFJFHSA-N 452.515 1.479 0 40 JDAB O=C(O)/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(CCc2ccccc2)C1=O 19848446 UDDBFDQLKHZOHF-GFOMBABLSA-N 450.447 1.755 0 40 JDAB CN(c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O 22230718 IFBWODKVZUXCKB-UHFFFAOYSA-N 461.540 1.534 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1 23882224 ZPJUSOXVEIIPIL-RUZDIDTESA-N 498.605 1.915 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)CC1 24020839 CCVMBRXQXHQGFS-UHFFFAOYSA-N 485.518 1.738 0 40 JDAB Cn1cnc2c1c(=O)n(CCCSc1nc3ccccc3c(=O)n1C[C@@H]1CCCO1)c(=O)n2C 24718806 BIKKEPPCJPLLOW-HNNXBMFYSA-N 482.566 1.505 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 30963415 ISLANNVSVFUNSO-XLIONFOSSA-N 453.586 1.372 0 40 JDAB CCOc1ccc([C@H](C)NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1OCC 36758842 HNDUUZGHJCENHS-GOEBONIOSA-N 451.545 1.827 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(CNC(=O)c3cnn(C)c3)CC2)C1 62606504 SFQHFNNTALHYRS-SFHVURJKSA-N 492.602 1.094 0 40 JDAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)n3nc(-n4cccn4)ccc3=O)cc2)nc(C)n1 70637669 QZDSKGMREHKGKK-OAHLLOKOSA-N 494.537 1.836 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CC(C)C)nn(C)c2c(=O)[nH]1 77301337 MDDMCAQUTIFYAH-UHFFFAOYSA-N 488.614 1.857 0 40 JDAB in-vitro CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc(C)c1)S(C)(=O)=O 224254566 APURSYACXVINAC-NRFANRHFSA-N 497.639 1.985 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCN(c2ccccc2)CC1 225153796 BXHATPBOBQPERK-UHFFFAOYSA-N 473.595 1.998 0 40 JDAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H]3C(N)=O)ccc21 257309061 TZISSPAOGNXYJU-HXUWFJFHSA-N 451.527 1.615 0 40 JDAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 575425538 GBIZYTRKQKTEDR-KRWDZBQOSA-N 475.633 1.563 0 40 JDAB COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)c1 3418494 OJHOBHVHVQHKMF-UHFFFAOYSA-N 471.491 1.538 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 4790650 ZGBFIUQTZMDSJV-UHFFFAOYSA-N 460.581 1.802 0 40 JDAB CC1=C(C(=O)Nc2cccc3c2C(=O)NC3=O)CC(C(=O)Nc2cccc3c2C(=O)NC3=O)=C(C)N1 5724379 ROTPTPMNOFUSHM-UHFFFAOYSA-N 485.456 1.572 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)C[C@@H]2CCCO2)cc1 6551924 ZDOBXGXCTRHVNK-FQEVSTJZSA-N 459.568 1.597 0 40 JDAB C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(C(F)(F)F)cc1 8752840 FOYKMQZNUYJJOF-FZMZJTMJSA-N 475.445 1.741 0 40 JDAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 8767912 FDAVUUUYIXMHJR-UHFFFAOYSA-N 493.891 1.858 0 40 JDAB CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@]1(c2ccccc2Cl)CCCCC1=O 9200225 QXZLWTAFMJUGKJ-JOCHJYFZSA-N 457.918 1.584 0 40 JDAB COc1ccc(C(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1S(=O)(=O)NC1CC1 9548977 LOESIPCQWJHONK-HSZRJFAPSA-N 486.550 1.724 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCC2)cc1C 9577430 BOBJDFJOYIXEQJ-LJQANCHMSA-N 453.561 1.306 0 40 JDAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9948804 ONOCPCGMASLYNA-AOMKIAJQSA-N 461.540 1.175 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12140192 ZESCQKNXMSBBKQ-FQEVSTJZSA-N 461.540 1.173 0 40 JDAB NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1N 12474135 HEFPVZSUQRNDRE-BEFAXECRSA-N 499.549 1.802 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)c(=O)[nH]c1=O 12940057 UCAWIFXMKQDURN-HSZRJFAPSA-N 470.530 1.129 0 40 JDAB O=C1N[C@H](CCc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13101549 QDEDDXVVZYNJQJ-HXUWFJFHSA-N 460.531 1.643 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O 14166685 WXSUZPXYYGZZBV-WXQAMHPUSA-N 498.561 1.758 0 40 JDAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N3CCC[C@H](C(N)=O)C3)nc2c1 24146027 OGEMLTOLOYZWRX-HNNXBMFYSA-N 460.556 1.655 0 40 JDAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 25924058 NFVRUYBYJIHAHM-CJNGLKHVSA-N 456.517 1.697 0 40 JDAB COc1ccc([C@@H]2CC(=O)c3cnc4nc(NCCN5CCOCC5)[nH]c(=O)c4c3C2)c(OC)c1 38829518 ALSWLNYWIJCTNK-HNNXBMFYSA-N 479.537 1.992 0 40 JDAB O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)N1CCN(c2ccc(F)cc2)CC1 40478221 ONRASHMFYYHAFS-UHFFFAOYSA-N 465.464 1.663 0 40 JDAB O=C(NCC(=O)N1CCCN(C(=O)c2ccc[nH]c2=O)CC1)c1cccc(Br)c1 58175340 FTFUUUBCCAXYFF-UHFFFAOYSA-N 461.316 1.242 0 40 JDAB COc1ccc(C)cc1N1C(=O)C[C@H](N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 101312785 RMBOSSIENYDXAF-PGRDOPGGSA-N 465.506 1.620 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 224009471 YRDKBKLXEGFCED-UHFFFAOYSA-N 495.623 1.718 0 40 JDAB COc1ccc(CCNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)CC[C@H]2O)cc1OC 643551571 TYFVMJGDLLEWNP-YADHBBJMSA-N 450.557 1.023 0 40 JDAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)C(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O 2037879836 SMKJDRYTKZBVDU-VFAJRCTISA-N 457.955 1.407 0 40 JDAB Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 3431704 JUKUWDSVUMLFLK-UHFFFAOYSA-N 457.581 1.889 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)n2CCC 6134993 YUTQLNWXGGKWKG-UHFFFAOYSA-N 491.570 1.704 0 40 JDAB CCCCn1c(=O)n(CC(=O)Nc2ccccc2S(C)(=O)=O)c(=O)c2c1ncn2Cc1ccco1 9219919 DCPKCYVVLQZBMM-UHFFFAOYSA-N 499.549 1.843 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 9779687 VJUMDYGCINUODJ-LBPRGKRZSA-N 450.542 1.370 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1 9832126 ATRUZIOTSFDCPV-UHFFFAOYSA-N 485.613 1.873 0 40 JDAB C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NCc1ccc2c(c1)OCO2 9862067 DIYYIEMPDDVEFU-GXTWGEPZSA-N 452.558 1.318 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(C)C)cc1 12632338 UJCVWOYUDPEVMU-NRFANRHFSA-N 497.614 1.970 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 12793443 VXKZFPHIDQVDEN-SFHVURJKSA-N 455.602 1.309 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H](c2nnc3ccccn23)C1 12896162 MPCLYECUXBSTPG-GOSISDBHSA-N 455.540 1.770 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)C[C@@H](C)O1 13037749 BYSQKRBVEFJISH-TXEJJXNPSA-N 488.975 1.584 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O 14624418 FBDYMXOMOBBTRH-UHFFFAOYSA-N 485.585 1.759 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1 20031773 MASKEBMMGUHWNH-LJQANCHMSA-N 479.624 1.962 0 40 JDAB COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1 22609624 QPMGOZGCDVLLTL-QFIPXVFZSA-N 479.581 1.169 0 40 JDAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 22900387 HKISCMSQCBRLOK-LJQANCHMSA-N 479.580 1.936 0 40 JDAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 23079991 PGKOGDFVHKUSIW-QFIPXVFZSA-N 490.969 1.640 0 40 JDAB CC(=O)c1cccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1 23390110 CLAOWHVCHDPVEZ-KRWDZBQOSA-N 454.495 1.914 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1 39985515 JGDFOJPFKONGBV-AREMUKBSSA-N 490.516 1.986 0 40 JDAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3cccs3)nc12 48988940 VQUPWIIDNOMIFO-OAHLLOKOSA-N 482.566 1.494 0 40 JDAB CCCn1cc(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337834 BYXHQXMLYVRCNW-UHFFFAOYSA-N 482.006 1.930 0 40 JDAB O=C1CCc2cc(S(=O)(=O)NCC3CCN(S(=O)(=O)C4CC4)CC3)cc3c2N1CC3 96119236 RQOKBLMMMYSJEG-UHFFFAOYSA-N 453.586 1.004 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(COc2ccccc2)n(-c2ccccc2)c1=S 104195373 KNGDDQDQHVREQM-IWTFSIHTSA-N 486.550 1.098 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222794983 QRXARHGXTTVKIR-INIZCTEOSA-N 463.556 1.633 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)s1 223415295 RMPPJBXZQCGAGH-UHFFFAOYSA-N 464.978 1.857 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCC(=O)O)CC[C@@H]2O)CC1 257209954 BSNPDCXLCWUSSL-VXKWHMMOSA-N 461.603 1.937 0 40 JDAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 408594214 NVWBLGUDZFUYMN-GFCCVEGCSA-N 450.469 1.574 0 40 JDAB Cc1cnc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1 585282859 BEXXVUVLWBHHDM-HSZRJFAPSA-N 474.945 1.978 0 40 JDAB CC[C@@H](C)[C@H](C(=O)N1CCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O 4018330 UQHPESLWSPMRLG-WIYYLYMNSA-N 462.543 1.606 0 40 JDAB CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1 6546218 XZCJKEBDDVKLLL-SFHVURJKSA-N 493.561 1.872 0 40 JDAB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCOC[C@@H]43)C2=O)cc1OC 9009786 VIVTYDAVBLUEPY-BWKNWUBXSA-N 465.506 1.773 0 40 JDAB biogenic C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N1c3ccccc3NC(=O)C1(C)C)C2=O 9120481 HOCXGOBTOIEXIU-LFVRLGFBSA-N 456.499 1.794 0 40 JDAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)NC[C@@H]3CCCO3)CC2)cc1 9133962 BTOXYPSKHRHWSL-OAHAVBBTSA-N 465.616 1.880 0 40 JDAB CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)N1CCCC1 9183786 QSDQALAEPFICRM-MJGOQNOKSA-N 453.630 1.948 0 40 JDAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1 9493124 YQNFSVOUPCBMEO-UHFFFAOYSA-N 467.570 1.869 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)n(C)c1=O 9795406 SPFLCTPWPQLVEC-CYBMUJFWSA-N 454.537 1.935 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(S(N)(=O)=O)ccc21 9809625 CPWPSBURIUVMIQ-PYCFMQQDSA-N 455.464 1.933 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(=O)[nH]c4ccccc34)CC2)c(C)c1 9963866 RWCPEPCUQWVDPE-UHFFFAOYSA-N 483.546 1.835 0 40 JDAB COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(N3C(=O)CCS3(=O)=O)cc1)CC2 11997450 WVIHVQCLTPCQQZ-UHFFFAOYSA-N 466.537 1.517 0 40 JDAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)[C@H](c1ccccc1)N1CCOCC1 12601512 APEFEMDXWIWUBL-AUSIDOKSSA-N 492.667 1.633 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 13137297 MTQZISPFTCSANF-UHFFFAOYSA-N 465.597 1.871 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)C1=O 14231201 VAVDJGBXAYXYGT-LOSJGSFVSA-N 477.521 1.818 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(=O)[nH]c1=O 15323901 BCPHFFKFNRPDSZ-UHFFFAOYSA-N 455.515 1.875 0 40 JDAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19568151 AZVVWVYURJADQT-QFIPXVFZSA-N 491.552 1.918 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20566101 BDKIGIFEXDTMRD-ZFCANOHDSA-N 450.333 1.862 0 40 JDAB O=C(Cc1csc(NC(=O)C2CC2)n1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 23133958 HYVKKQKAFDMABT-UHFFFAOYSA-N 470.598 1.433 0 40 JDAB C[C@@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)C1=O 23731006 SDKHNZPOGKFDCU-SFHVURJKSA-N 461.371 1.978 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 23873150 RXYZMPSKPRSNDI-HSZRJFAPSA-N 486.550 1.287 0 40 JDAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 23968454 XEFTUKLGQLVMEE-UHFFFAOYSA-N 497.581 1.784 0 40 JDAB O=C(COC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)NC(=O)NC1CCCC1 24299314 JSRQLNDEPBDBEL-UHFFFAOYSA-N 451.423 1.452 0 40 JDAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 25784685 UTBFGWQSDLDJLK-OBZJUVQRSA-N 466.563 1.956 0 40 JDAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(F)cc3)CC2)c1 32788983 IKPXEIAFFFXUDH-ZDUSSCGKSA-N 456.517 1.974 0 40 JDAB COC(=O)CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)C1CCCC1 58065719 GPCYHJHBEYOLIN-UHFFFAOYSA-N 477.627 1.816 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCC(=O)OC 107698970 IVSRMTUDZRTZDJ-WUXMJOGZSA-N 471.260 1.465 0 40 JDAB CCOC(=O)c1ccc(NC(=S)N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 227026781 ZUJOUWMKSQZTEG-INDMIFKZSA-N 482.511 1.301 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc21 245264968 FESQFRKEHGAYEN-IAGOWNOFSA-N 462.524 1.300 0 40 JDAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cnc[nH]4)C[C@@H]13)O2 514287673 XOBNOCPSYGKJJK-ZJOUEHCJSA-N 453.543 1.573 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 922615 ABUWEALYJCRXFK-MRXNPFEDSA-N 468.553 1.168 0 40 JDAB S=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@H]12 4259810 KXZDEURNBOVWNB-ILRDRHFLSA-N 474.543 1.698 0 40 JDAB biogenic,in-vitro NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1 4400044 RJHRTUIYWPXJEO-UHFFFAOYSA-N 473.580 1.592 0 40 JDAB CC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](NC(=O)OCc2ccccc2)C[C@H]1NC(=O)OCc1ccccc1 5125099 KWQZCDOBVADBLD-LILSUDLASA-N 472.494 1.634 0 40 JDAB O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 8908558 URKISAKLESWHGC-GFCCVEGCSA-N 465.532 1.620 0 40 JDAB CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@]1(c2ccccc2Cl)CCCCC1=O 9200220 QXZLWTAFMJUGKJ-QFIPXVFZSA-N 457.918 1.584 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nnnn1-c1ccccc1 9492237 YXPIZRVVVDQHTI-UHFFFAOYSA-N 491.961 1.412 0 40 JDAB CC(C)(C)c1nnc2sc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nn2c1=O 9587830 XPJQXSXWDZDMDK-UHFFFAOYSA-N 462.557 1.513 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)ccc1C 9670886 GSFNZNGHRFULKC-UHFFFAOYSA-N 496.586 1.618 0 40 JDAB CN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9882658 OOXKGHBLDJMSPE-VAWYXSNFSA-N 491.529 1.996 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N3)CC1 12408389 FNXXFPHVMGXKON-LLVKDONJSA-N 479.324 1.843 0 40 JDAB O=C(CN1CCN(C(=O)C2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1ccccc1Cl 12568945 VRZFEJQKRAZPCB-SFHVURJKSA-N 483.034 1.322 0 40 JDAB CC(C)c1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 12867106 NFXNXQYSBVHLNL-LJQANCHMSA-N 461.584 1.655 0 40 JDAB O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13129000 QUVLRMHRWQROLH-UHFFFAOYSA-N 470.507 1.363 0 40 JDAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 14253332 NRGIYGMZSMSYRL-HXOBKFHXSA-N 491.516 1.948 0 40 JDAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc21 15246039 MAGPOPWBRVIGED-UHFFFAOYSA-N 479.580 1.726 0 40 JDAB COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(F)cc3F)CN21 15708706 UQYOVFWHXGOAPY-XLSPSMHOSA-N 479.528 1.445 0 40 JDAB biogenic,in-vitro CCOC(=O)[C@H]1CCc2sc3ncn(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c(=O)c3c21 19797229 VAELBAOCZWKYLZ-ZDUSSCGKSA-N 476.536 1.337 0 40 JDAB S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1 20503881 ABMYIACXVVPSOJ-SONWIMMPSA-N 486.730 1.315 0 40 JDAB biogenic,in-vitro O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 22782869 CWCVOGAYPTVAGG-UHFFFAOYSA-N 463.966 1.622 0 40 JDAB CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(-c2nnnn2C2CC2)cc1)N1C(=O)c2ccccc2C1=O 22989661 OVAVPYAJHKBNNV-LJQANCHMSA-N 494.533 1.713 0 40 JDAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)cc1 23080186 JVQICGJDDHCCCB-INIZCTEOSA-N 470.526 1.127 0 40 JDAB COc1cc(OC)cc([C@@H](NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2nccn2C)c1 24977498 LUCBJZHJELFURM-OAQYLSRUSA-N 452.467 1.802 0 40 JDAB CC(=O)c1ccc(N2CCN(CC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)CC2)cc1 27346695 SLIQASLPNXDTDZ-INIZCTEOSA-N 456.568 1.636 0 40 JDAB COc1cc(C(=O)N[C@H](C(=O)NC2CCN(C(=O)C3CC3)CC2)C(C)C)cc(OC)c1OC 32908664 FUBMQQVVEGBDIG-FQEVSTJZSA-N 461.559 1.984 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCn3nc(-c4cccs4)oc3=O)cc2)CC1 35413641 RXVSBYBHAFXRDN-UHFFFAOYSA-N 477.568 1.530 0 40 JDAB Cn1ccnc1Sc1ncc(C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)cc1Cl 58278748 DAPTZCLFQNGYPW-UHFFFAOYSA-N 458.931 1.765 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 225224655 ZAQORWFLISWXIZ-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)C[C@H](NS(C)(=O)=O)c2ccc(F)cc2)cc1 225943189 HAQYZYHUECWBMA-SFHVURJKSA-N 457.549 1.209 0 40 JDAB O=C(CCCNC(=O)c1cncc(O)c1)NCC[C@@]12CCCC[C@@H]1c1c(O)nc(O)nc1O2 257329408 XJWQIFUNDQBNFG-QRQCRPRQSA-N 457.487 1.494 0 40 JDAB CCn1c(=O)n(CC)c2nc(NC(=O)CCC(=O)N3CC[C@@H](CN4CCCC4=O)C3)ccc21 1654734853 JQAULGPSYXEWGA-INIZCTEOSA-N 456.547 1.427 0 40 JDAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 2134708 QBXDKCCBSLSACA-UHFFFAOYSA-N 457.489 1.935 0 40 JDAB O=C(C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 5493781 DHFPSYLSPJAMMM-ZWKOTPCHSA-N 472.519 1.589 0 40 JDAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1 8920354 VMHUUEAWSQRMFK-HXUWFJFHSA-N 453.495 1.794 0 40 JDAB CCc1cccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2N2CCOCC2)c1 9111752 IPQFLJOWBNZJNF-UHFFFAOYSA-N 497.581 1.408 0 40 JDAB Cc1c(NS(=O)(=O)c2cccc(C(=O)NCCN(C)C)c2)c(=O)n(-c2ccccc2)n1C 9464424 AOHUQOIWVIZDRI-UHFFFAOYSA-N 457.556 1.577 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 9530515 JJBLFBXZRWWJMN-RBUKOAKNSA-N 498.540 1.031 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9765533 IXAVCQMUWBIVCV-UHFFFAOYSA-N 479.580 1.744 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)Cc3ccccc3)CC2)cc1 9982502 QHKRELGBBLAGLC-UHFFFAOYSA-N 458.536 1.824 0 40 JDAB COCCN(C(=O)CSc1nc(-c2ccccc2)n[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12928753 QLCBEXSLMSFOIC-UHFFFAOYSA-N 473.559 1.332 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1CC 13039305 ILXUJXWPRBQVJZ-CQSZACIVSA-N 473.935 1.460 0 40 JDAB CCOC(=O)[C@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 13408086 KNYADTGOIGPKBV-FPISHFTHSA-N 489.365 1.939 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14067471 OPOIJTYCOWJZRK-HXUWFJFHSA-N 489.619 1.383 0 40 JDAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc4c(cnn4C)c3=O)CC2)cc1 14111196 MEWBQQBREUNGJY-KRWDZBQOSA-N 486.598 1.567 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)nc1 15143815 BKLRBSQZYOMHJC-UHFFFAOYSA-N 462.601 1.504 0 40 JDAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1Br 15701071 YUKASQWZWHBDGC-UHFFFAOYSA-N 454.350 1.452 0 40 JDAB NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15956966 VWZIEZJUXPJISI-RJESQKRESA-N 466.497 1.953 0 40 JDAB biogenic Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)NC(=O)[C@H]3COc4ccccc4O3)CC2=O)cc1 16045786 SZWSWVJLDUXSBA-FXAWDEMLSA-N 452.463 1.370 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 21010372 CEAHKLIOWQZPPP-JSGCOSHPSA-N 454.530 1.380 0 40 JDAB CN(C)C(=O)[C@H]1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2O1 21677218 ATVRKHDJFYVWJI-HXUWFJFHSA-N 460.508 1.504 0 40 JDAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(CC(=O)NC4CC4)CC3)cc2)C1 22791279 CRGBELRKYUMTIG-OALUTQOASA-N 491.658 1.188 0 40 JDAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 23254044 WKDJJUBPLXCEHT-QZTJIDSGSA-N 496.564 1.471 0 40 JDAB CCCc1nnc(S)n1CC(=O)NC1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 25064010 RLZIFNVXWYAUKC-UHFFFAOYSA-N 453.590 1.497 0 40 JDAB Cc1cc2nc(N3CCN(S(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)CC3)c3ccccc3n2n1 32803865 OFLXYKUWPXDWSZ-UHFFFAOYSA-N 463.523 1.871 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NC(=O)NC1CCCCC1 34872853 YWGUOMPATYKEEJ-UHFFFAOYSA-N 487.420 1.914 0 40 JDAB O=C(CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1)Nc1ccc(F)cc1 35362769 TWWZISNANQTDCD-UHFFFAOYSA-N 481.528 1.465 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1 36386773 JVEHVSVNGVDHKW-UHFFFAOYSA-N 491.592 1.889 0 40 JDAB COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc(Cl)c1OCC(N)=O 48288582 OVASSUQJKBGMMO-UHFFFAOYSA-N 496.973 1.401 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(OC(F)F)cc3)CC2)cc1 96129272 MFJDTASGULQGDO-UHFFFAOYSA-N 469.510 1.919 0 40 JDAB Cc1cc2nc(CCC(=O)N3CC[C@@H](n4cnc5c(N)nc(N)nc54)[C@](C)(O)C3)[nH]c2cc1C 257252858 JWIYIRFAPOGBIM-WAIKUNEKSA-N 463.546 1.641 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)CNc2cc(C)ccc2OC)c(N)n(Cc2ccccc2)c1=O 3446293 IGVHWBMNCBFWNF-UHFFFAOYSA-N 466.494 1.425 0 40 JDAB CCn1c(COC(=O)Cn2cnc3ccccc3c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9224117 ZOYKETJZUWKKKE-UHFFFAOYSA-N 469.523 1.760 0 40 JDAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)sc2nc3n(c(=O)c12)CCC3 9284104 IHJOEJDCGNRHML-UHFFFAOYSA-N 464.594 1.921 0 40 JDAB COc1ccc(OCc2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)n2C)cc1 9314678 OJGZXJQUQRQWRE-UHFFFAOYSA-N 474.543 1.781 0 40 JDAB Cc1ccc(CN2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 9365404 MDQIEDMDVLPJDD-UHFFFAOYSA-N 493.651 1.913 0 40 JDAB COc1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)ccc1OCC(=O)N1CCOCC1 9481917 FRUNQIVQCCJPPS-UHFFFAOYSA-N 467.522 1.990 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1C 9577409 OQXGUJLJSPVFLP-NRFANRHFSA-N 475.567 1.482 0 40 JDAB O=C(NCC(=O)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 12321343 PWJPXGJTDTYACU-AWEZNQCLSA-N 451.574 1.221 0 40 JDAB O=C(c1ccncc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 12749397 WQYOCAJACOQDIJ-LJQANCHMSA-N 458.540 1.137 0 40 JDAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1 12751528 LSNXPTBHLBDTGL-UHFFFAOYSA-N 478.615 1.425 0 40 JDAB O=S(=O)(c1ccc(NC(=S)N2CCN(c3ccc(O)cc3)CC2)cc1)N1CCOCC1 13598415 XFYHKRSAJRBIBU-UHFFFAOYSA-N 462.597 1.932 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1 15280454 YKYFANJCQOBOKL-UHFFFAOYSA-N 483.568 1.096 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)c(OC)c2)c(Cl)c1 20023247 PEBDDGWJFPAXSQ-UHFFFAOYSA-N 472.947 1.977 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)C1 20032314 OKJJLRKBZDTRMP-OAHLLOKOSA-N 485.559 1.199 0 40 JDAB CN(C(=O)COC(=O)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21946600 DYPVZHVGQPLKTI-UHFFFAOYSA-N 474.876 1.708 0 40 JDAB CC(C)(CNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)N1CCOCC1 23717376 QBVSKAYCJVPKQM-IBGZPJMESA-N 487.626 1.950 0 40 JDAB O=C(Cn1cnc2ccc(F)cc2c1=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 32796505 XQFJGCRTMXFBQT-INIZCTEOSA-N 463.469 1.980 0 40 JDAB COc1ccccc1[C@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CCCC1 32841475 KZMSCDRPZXGOGY-FQEVSTJZSA-N 462.572 1.611 0 40 JDAB C[C@@H]1CN(C(=O)C2CCN(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)C[C@@H](C)O1 32927183 HEUUGABSFSRRGQ-DBXWQHBBSA-N 469.648 1.293 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@H](C(=O)NC)C3)sc2c1=O 33141104 QOZXNECHADFGHU-AWEZNQCLSA-N 498.565 1.631 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1 35286953 HOWSXCDFKDZLRZ-UHFFFAOYSA-N 464.588 1.363 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(-c3noc([C@@H]4CCCN(C(=O)C5CC5)C4)n3)cc2)CC1 36351141 VCILGAUADKPLCP-GOSISDBHSA-N 459.572 1.789 0 40 JDAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ncccn4)CC3)=C2C(=O)OC)cc1 57415424 ZGVANTPNHUVVCP-HXUWFJFHSA-N 452.515 1.479 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=CC=NN1[C@@H]2C(=O)c1ccc(OC(C)=O)cc1 103510652 HQPLKQQTDSVABX-CZYKHXBRSA-N 487.468 1.995 0 40 JDAB O=C(O)COCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1 165034503 GNBJIANOXWXLSU-UHFFFAOYSA-N 473.519 1.097 0 40 JDAB CC1(C)Cc2cccc(OCC(=O)N3CCC4(CC3)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO4)c2O1 257320236 VVWVYLKUQVBVFB-AVRDEDQJSA-N 482.599 1.229 0 40 JDAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1I 408594176 SSFJQWZYTVWUFW-IZZDOVSWSA-N 474.207 1.210 0 40 JDAB CN1CCC(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 585283737 HAQLFXQGONPACG-RUZDIDTESA-N 477.577 1.783 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 919617 MVFSNEBZSDOSTR-UHFFFAOYSA-N 474.491 1.269 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 1380276 HMGDKYUJSFVHIY-UHFFFAOYSA-N 454.526 1.162 0 40 JDAB in-vivo Cc1ccnc(NC(=S)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 2622172 GGWQXIXGJRSNCV-UHFFFAOYSA-N 455.949 1.586 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 2659454 QYEIXNFTLDOHBA-CJNGLKHVSA-N 469.903 1.049 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(c3ccccn3)CC2)c1 4115430 KSRGTZBJRJNTQE-LJQANCHMSA-N 474.583 1.991 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 8443173 IZSPADOKCWJBKM-GPINWOSQSA-N 450.241 1.714 0 40 JDAB CNC(=O)c1nn(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(=O)c2ccccc12 8735829 LGFMCIFWOCZJLY-UHFFFAOYSA-N 497.577 1.878 0 40 JDAB Cn1ccnc1SCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9115655 BJFTXDHIJOXULR-UHFFFAOYSA-N 466.585 1.501 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NNC(=O)CC3)ccc2N2CCOCC2)cc1 9631547 OMKUUTCJTNYELY-UHFFFAOYSA-N 487.538 1.537 0 40 JDAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3CC(=O)OCc2ccccc2)n(C)c1=O 9707564 OZMVNJCUGQGWCP-UHFFFAOYSA-N 476.468 1.541 0 40 JDAB COc1ccc(OC[C@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 10385816 HCGBVUGVYICLDX-MRXNPFEDSA-N 457.531 1.119 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)CC1 11758508 COIAWSVBJIIJHF-UHFFFAOYSA-N 459.507 1.802 0 40 JDAB Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 11906627 SQWJSCCUJCUZNF-UHFFFAOYSA-N 473.598 1.682 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3F)CC2)cc1OC 12748020 WFIUHZMOJRSOLS-UHFFFAOYSA-N 456.467 1.894 0 40 JDAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 13119813 YHRRXBIGYBABHI-QVKFZJNVSA-N 469.510 1.690 0 40 JDAB Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 13147760 DHNHRPUQRXJDES-UHFFFAOYSA-N 476.507 1.583 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15959937 JRYQNWMJLSPOCK-ODSAXCBOSA-N 496.907 1.255 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)cc1 19144498 KJRJPJSMUMAJNV-UHFFFAOYSA-N 476.946 1.535 0 40 JDAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc3ccccc23)CC1 19821072 XJRVYWFHSHGMJR-NRFANRHFSA-N 481.553 1.270 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 20519590 MAGHCENZLGOWSY-UNKHORCTSA-N 482.924 1.453 0 40 JDAB COc1ccccc1N1C[C@H](C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CC1=O 22468213 VYZIZPIZPYHONV-GOSISDBHSA-N 473.551 1.385 0 40 JDAB Cc1ccccc1OC[C@@H](O)CN1CCN(CCNC[C@@H](O)COc2ccccc2C)CC1 22787727 PZQWGNFRQTVRRH-RPWUZVMVSA-N 457.615 1.690 0 40 JDAB CN1CCN(CCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)CC1 22829809 NQFBQQZBMWJBGK-JOCHJYFZSA-N 458.584 1.397 0 40 JDAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1 23228571 PPATYYMKWFMFLF-CQSZACIVSA-N 470.954 1.289 0 40 JDAB COC(=O)c1ccoc1COC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 32894877 GQOATBHWSYQEDR-GOSISDBHSA-N 453.469 1.884 0 40 JDAB Cc1ccc(-c2cc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325555 JPFRKGNJGQYJBX-IAGOWNOFSA-N 451.570 1.477 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CSCN2c2ccc(C(F)(F)F)cn2)cc1 40556251 MXDFDOJCTHOCDH-HNNXBMFYSA-N 460.503 1.986 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)c1 102777487 VDNQUEOEMHWQGU-IPMKNSEASA-N 459.568 1.476 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)s1 223573116 YHADQRFOISIUQH-UHFFFAOYSA-N 474.586 1.997 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1 408613101 ZVISUEASRLBMLK-UHFFFAOYSA-N 451.520 1.478 0 40 JDAB CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1CCN(CCOC)CC1)C2 643575298 HHXHNFHBTLCEHR-UHFFFAOYSA-N 476.618 1.357 0 40 JDAB CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O 4064869 YAAZDVWYKQUGLX-LPMBTTGGSA-N 481.785 1.705 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@H]23)cc1 6131141 RTFXQVTZZKFSHP-MTQWCTHYSA-N 467.544 1.517 0 40 JDAB biogenic,in-vitro O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)C1CCCCC1 8983450 JSUAZYMPHDGOTI-UHFFFAOYSA-N 472.405 1.979 0 40 JDAB Cc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 9335415 RAGVIUDVAXXGKA-UHFFFAOYSA-N 458.496 1.688 0 40 JDAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCN1CCN(c2ccc(F)cc2)CC1 9421529 YRUFESZTDGSAPI-UHFFFAOYSA-N 453.522 1.644 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)c(C)c1 9519493 SCPOPGJDKNHSGS-LJQANCHMSA-N 460.556 1.177 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1C[C@H](C(=O)N3CCOCC3)Oc3ccccc31)OCO2 9672562 WKITWXVBHUDUOR-JOCHJYFZSA-N 467.478 1.683 0 40 JDAB O=C(CCS(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9712134 QLJHUKKGTIWCCF-UHFFFAOYSA-N 494.591 1.545 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Sc2nc3ccccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 10382105 YXDJJRKNHFVUPP-HVTWWXFQSA-N 480.495 1.738 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)CC1 11907002 DUTCFMBRZCEEBI-UHFFFAOYSA-N 465.553 1.273 0 40 JDAB CN(C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccccc1 11997961 XCJCRNZBFJCFHH-IBGZPJMESA-N 465.597 1.970 0 40 JDAB CN(C)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccco1 11997974 MZTFFQKPKFBCON-MRXNPFEDSA-N 455.558 1.563 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1 12775202 WUZJMCZXLQTUOG-UHFFFAOYSA-N 496.611 1.336 0 40 JDAB CN(Cc1cccc(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12819462 IOLWJQZLMJPRAY-UHFFFAOYSA-N 452.964 1.837 0 40 JDAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2)C1=O 13734946 KIRVBIPDGZAOMA-UHFFFAOYSA-N 452.510 1.961 0 40 JDAB CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(S)nc(N)nc32)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC 17353191 YCMCIJGOJJFDEN-VVROWPNDSA-N 467.504 1.191 0 40 JDAB O=C1O[C@](c2ccc(O)cc2)(c2ccc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21 17355201 FXJYOZKDDSONLX-PTNTZIBWSA-N 494.452 1.126 0 40 JDAB CN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 20465471 HUYWKBIDISEXKX-CLAROIROSA-N 472.552 1.000 0 40 JDAB biogenic,in-vitro COc1cc2ncn(CC(=O)N[C@H](C(=O)NCc3cccnc3)C(C)C)c(=O)c2cc1OC 20762035 JTKMSYKRDNWUBU-NRFANRHFSA-N 453.499 1.266 0 40 JDAB biogenic C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(CCOc2ccccc2)CC1 23257605 VWTHGBUFLYDDEA-JOCHJYFZSA-N 486.638 1.605 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 35338946 FSXWECBIHMXPKI-UHFFFAOYSA-N 497.577 1.489 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OC)cc2OC)CC(=O)N3)CC1 38828343 UEBRECRUCHEMDE-HNNXBMFYSA-N 499.524 1.631 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1 56936848 OJPBLEFVUZNEGE-IBGZPJMESA-N 494.639 1.372 0 40 JDAB COc1cc(NC(=O)[C@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)c(OC)cc1Cl 57730555 MFOUYSDERNCILJ-DZGCQCFKSA-N 457.940 1.617 0 40 JDAB C[C@]12CN(Cc3ccccc3)C[C@H]1C(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccccc1C(=O)N2 57773914 WLEFVBNKBMDPSK-CLHVYKLBSA-N 476.577 1.949 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222966518 NRWHIEWKFHIBLK-MRXNPFEDSA-N 493.557 1.916 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccccc3F)S(C)(=O)=O)CC2)cc1 223725791 MAUZVVVUCIBUIT-UHFFFAOYSA-N 483.587 1.429 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)s1 224944302 UAVCXLGJBPQAHJ-LBPRGKRZSA-N 458.543 1.359 0 40 JDAB NC(=O)CN1CCC(NC(=O)C[C@@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)CC1 524730614 PJHYGXABELRVMA-KRWDZBQOSA-N 493.516 1.815 0 40 JDAB biogenic CCN1C(=O)[C@]2(CCCN(C(=O)[C@H](CCC(=O)O)NC(C)=O)C2)C[C@@H](O)[C@@H]1c1ccccc1 585285860 SPJFBRPGSRRFIM-FPRSRYDQSA-N 459.543 1.319 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N[C@H]3CCS(=O)(=O)C3)[C@@H]21 604419378 GFKUWXDAFHPWSB-RCDICMHDSA-N 499.545 1.512 0 40 JDAB O=C(c1ccc(F)cc1)N1CCN(Cc2cccnc2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643586544 OXIBRGYOOPRWIY-YTFSRNRJSA-N 461.534 1.058 0 40 JDAB CCn1c(=O)n(CC)c2nc(NC(=O)CCC(=O)N3CC[C@H](CN4CCCC4=O)C3)ccc21 1654734854 JQAULGPSYXEWGA-MRXNPFEDSA-N 456.547 1.427 0 40 JDAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCCn1ccnc1 1889229279 WFNXUYRHQGBDMB-UHFFFAOYSA-N 474.565 1.456 0 40 JDAB COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 3329118 FSFWWFVDGNIAFG-UHFFFAOYSA-N 475.523 1.655 0 40 JDAB O=C(C[C@H](C(=O)Nc1ccc2c(c1)OCO2)C(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 3418362 ZJJVCUAYPCXBBY-SJORKVTESA-N 458.492 1.546 0 40 JDAB COCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CC1 3841099 MJGUYCGOFUZGBU-YVVVUQMQSA-N 451.589 1.812 0 40 JDAB biogenic,in-vitro CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C(=O)OC)cc2)n1 6547391 CQVOMYUVYHHYAM-UHFFFAOYSA-N 462.513 1.742 0 40 JDAB COc1cccc(-c2nc(SCC(=O)NCc3ccco3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 8598975 VPGSWPDWSBTWTP-UHFFFAOYSA-N 467.507 1.704 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8724266 XYBOOEVFLRHYIB-HXUWFJFHSA-N 497.570 1.638 0 40 JDAB COC[C@@H](C)n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2ccccc2c1=O 8757167 MCLYUKFBRBBBLV-LLVKDONJSA-N 457.512 1.346 0 40 JDAB C[C@@H](NC(=O)CN(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccc(F)cc1 9442128 AOJJAUCZSSWLTO-MRXNPFEDSA-N 496.543 1.078 0 40 JDAB C[C@@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)C[C@@H](C)O1 9518755 NQGWGVOVXPHMBW-HUUCEWRRSA-N 497.585 1.195 0 40 JDAB CCN(C(=O)COC(=O)c1cc(Br)c(O)c(OC)c1)[C@H]1CCS(=O)(=O)C1 9545304 XANPLXFBNWWOGS-NSHDSACASA-N 450.307 1.356 0 40 JDAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)cn23)n(C)c1=O 9829417 RMXBDTQEAOMBNK-UHFFFAOYSA-N 460.288 1.773 0 40 JDAB CN1C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)N(C)C1=O 9973948 LGKAVVUJKAHLPP-UHFFFAOYSA-N 466.288 1.121 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 12600784 QRVQTTXLRBNSRP-IYBDPMFKSA-N 454.545 1.662 0 40 JDAB O=C(COc1ccc2c(c1)CCC(=O)N2)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12789844 RJTRPZRPPXXSAU-UHFFFAOYSA-N 459.524 1.287 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1 12849907 VZQWLKRPMBWXJI-ZHRRBRCNSA-N 464.588 1.631 0 40 JDAB C[C@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C[C@@H](C)O1 13112865 FPLFGQZHLGUBDH-HDICACEKSA-N 466.604 1.355 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)cc1 13163419 WOIBIZCTVKIGHG-HSZRJFAPSA-N 498.649 1.999 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)C(=O)N(CCc4cccs4)C3=O)CC2)cc1 13163568 PHHZUIFZFVXKJO-UHFFFAOYSA-N 490.607 1.744 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C(N)=O 13688429 TZXLQTAEDPFSAD-UHFFFAOYSA-N 453.498 1.052 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCc2ccccc2C1 13689364 AXVVTUYKEANCSY-CQSZACIVSA-N 450.538 1.755 0 40 JDAB COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 14241215 ODJWJBCOOLATOB-UHFFFAOYSA-N 459.568 1.965 0 40 JDAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16033840 GDKHVNLGHXSZDG-SKGWCBBHSA-N 456.861 1.275 0 40 JDAB Cn1c(=O)c(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c(N)n(Cc2ccccc2)c1=O 16681254 MKRCZGIDXOVCPF-UHFFFAOYSA-N 460.446 1.059 0 40 JDAB COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccco2)CC1 19593910 IHVXMSMJXPSZFC-JOCHJYFZSA-N 493.524 1.390 0 40 JDAB 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CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 3454903 ANNQBEXLTZHWDL-UHFFFAOYSA-N 469.361 1.996 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1cccnc1 3641225 WNHRHUBSSDBQFC-FQEVSTJZSA-N 459.384 1.314 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)CC1 9382367 DPUCODGQBQMIQU-UHFFFAOYSA-N 498.565 1.087 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O 9468204 MTRHEYIULLPGCE-UHFFFAOYSA-N 450.459 1.335 0 40 JDAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 9614233 SCZDPCITLRBEJS-DEOSSOPVSA-N 450.495 1.520 0 40 JDAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 10273639 UFEYMKNSFZPREI-HXUWFJFHSA-N 492.506 1.673 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](n2cc(CO)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12364549 XBMWOIYVVHTYGQ-MFKCLSPESA-N 477.466 1.389 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCc5ccccc54)N3C2)cc1 12530420 IHESTPUZFOOPFZ-YYDVJCTNSA-N 498.605 1.284 0 40 JDAB biogenic,in-vitro C[C@H](O)c1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12535587 SFPBZYPIVXUOHI-INIZCTEOSA-N 486.550 1.394 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O 12971862 QEFWAQVDFFUTSI-ZUOKHONESA-N 474.505 1.868 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20610606 WDHLJWGPWDLVFW-BWCBDTGESA-N 455.898 1.650 0 40 JDAB biogenic Cc1cn2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1CCCN1CCOCC1 22406094 QQEKDWMJGYTHON-UXBLZVDNSA-N 462.554 1.894 0 40 JDAB CCN(C(=O)CN1CCN(Cc2ccccc2F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23248926 VHMGRSHVWGVDOS-UHFFFAOYSA-N 494.571 1.477 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O 23865612 VZSZJHKAUPRQPP-JOCHJYFZSA-N 460.531 1.947 0 40 JDAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(CN2CCOC2=S)CC1 24529312 ZRWSOMFCLSACBA-UHFFFAOYSA-N 454.799 1.983 0 40 JDAB CCOC(=O)c1sc2[nH]c([C@@H](C)N3CCN(S(=O)(=O)c4cccnc4)CC3)nc(=O)c2c1C 31786729 VNVOXQAMOZPWGK-CQSZACIVSA-N 491.595 1.932 0 40 JDAB COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1ccc(F)c(F)c1 32926236 QWERELKTRVLUCY-GFCCVEGCSA-N 460.480 1.691 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCc3cc(OC)c(OC)cc3C2)c(N)n(Cc2ccccc2)c1=O 36398737 AYUZVQZKHIOASD-UHFFFAOYSA-N 478.549 1.919 0 40 JDAB CCOC(=O)C1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 72329721 WIQSCTDJFPVXIU-UHFFFAOYSA-N 483.481 1.594 0 40 JDAB O=C(NCCCN1CCOCC1)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@H]1O3 103613586 HUGRUTFDHAQGMM-VUMQFKOGSA-N 464.566 1.331 0 40 JDAB biogenic O=C(O)[C@H]1CC(c2ccc(Cl)cc2)=NN1/C=c1\sc2nc(-c3ccncc3)nn2c1=O 256028055 QSHYZLNEGBNEBU-CCAPLTMGSA-N 452.883 1.887 0 40 JDAB C[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704156 KKWVESLFGKMHBA-ZDUSSCGKSA-N 460.512 1.441 0 40 JDAB CCCC[C@H](N)C(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1 643586411 SCOYOMGRLPXWQG-WBADGQHESA-N 473.655 1.145 0 40 JDAB C[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O 2037879793 QCUFFBVAUFPHGQ-ZLFYYGENSA-N 477.945 1.357 0 40 JDAB CCn1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nnc1-c1cccc(OC)c1 3443622 IMZRLGZYCUOLMM-UHFFFAOYSA-N 454.512 1.902 0 40 JDAB CCOC(=O)CC[C@@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)O 5707233 KLJJMVYASUMVTJ-IAGOWNOFSA-N 466.487 1.537 0 40 JDAB CC[C@@H](C)N(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 8626422 ZBLVURSOFQBMLE-SJORKVTESA-N 459.586 1.516 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)NCc3ccccn3)C2)cc1 9418800 RGXZQRRNOYHECK-QGZVFWFLSA-N 460.556 1.314 0 40 JDAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NCc1ccccn1 9423070 BEZSQNVJDJACTA-OAHLLOKOSA-N 450.948 1.568 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)ccc1F 9577832 QMKPETLPHYBGRF-IBGZPJMESA-N 483.949 1.957 0 40 JDAB COc1ccc(CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9661811 JULITPHTSSLQSS-AEFFLSMTSA-N 468.959 1.840 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O 9721312 PUNNJCXDMLBKEW-HSZRJFAPSA-N 450.451 1.600 0 40 JDAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)NCc1ccc2c(c1)OCO2 9761862 HOQGYTDTQHSHGS-UHFFFAOYSA-N 469.425 1.972 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O)[C@H]1CCS(=O)(=O)C1 9780073 YHUYFEHKVPVRHH-AOMKIAJQSA-N 461.540 1.872 0 40 JDAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1 12573027 VTVFSFCRDWAINA-UHFFFAOYSA-N 453.484 1.154 0 40 JDAB C[C@@H]1Cc2cc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)ccc2N1S(C)(=O)=O 12618102 PCKJCHDNYXYWOR-OAHLLOKOSA-N 487.607 1.425 0 40 JDAB C[C@@]1(NC(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)CCS(=O)(=O)C1 12801356 NCCIOFMPBYFLKF-OAQYLSRUSA-N 477.489 1.454 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)c1 13109943 VDNQUEOEMHWQGU-FHWLQOOXSA-N 459.568 1.476 0 40 JDAB COc1ccccc1CNS(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC 13734247 RQOXSNHFVQXPMQ-UHFFFAOYSA-N 468.553 1.885 0 40 JDAB CS(=O)(=O)Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 15090967 GQLZJVSSJZRHDY-UHFFFAOYSA-N 458.508 1.656 0 40 JDAB Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)NC(=O)[C@@H]3COc4ccccc4O3)CC2=O)cc1 16045784 SZWSWVJLDUXSBA-PXNSSMCTSA-N 452.463 1.370 0 40 JDAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1cc(S(=O)(=O)N(C)C)ccc1=O 19067300 KYUHVWBORDJIMV-UHFFFAOYSA-N 465.557 1.649 0 40 JDAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)Nc2ccsc2)CC1 20465554 MWBSBBUCFSGSIQ-IVAOSVALSA-N 462.572 1.190 0 40 JDAB biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 20674913 FCVIUKCLBICZBA-ZWKOTPCHSA-N 492.529 1.193 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2nnc3ccccn23)C(C)C)c1 23644698 QFUXJOWIEVUQIU-NRFANRHFSA-N 486.598 1.831 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC[C@H](C(F)(F)F)NC3=O)CC2)c(C)c1 32670956 JADUHGOGMAZNNB-HZPDHXFCSA-N 461.506 1.902 0 40 JDAB Cn1nc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c2ccccc2c1=O 32706095 DOQYIPBBKKBDJN-UHFFFAOYSA-N 456.524 1.026 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@H](O)CO[C@@H](C)c2ccccc2)cc1 32933033 KVJMSXUOUNYIDE-JXFKEZNVSA-N 463.556 1.520 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32983260 SFFQJHJAVDJCCK-HSZRJFAPSA-N 499.589 1.598 0 40 JDAB CCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NC(C)C)cc2)c(=O)c2cc(OC)c(OC)cc21 35427942 AHOBRRBXBFXKLW-UHFFFAOYSA-N 496.564 1.893 0 40 JDAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1CCN(CC(=O)N2CCOCC2)CC1 36389644 VOTPMINZICFLJI-QHCPKHFHSA-N 460.575 1.569 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1 36649106 NKYKZPZKOWHMST-UHFFFAOYSA-N 456.509 1.487 0 40 JDAB CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]2[C@H](O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14 103930575 XTLROSDJDZHIIK-SHGVDREFSA-N 479.614 1.291 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)s1 224228858 PKWROAAXVBHWSK-UHFFFAOYSA-N 474.586 1.633 0 40 JDAB COc1ccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224462936 AFRAMJWIIXCVFE-KRWDZBQOSA-N 464.540 1.679 0 40 JDAB NC(=O)C[C@H](c1cccnc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O 257199245 XMFCRMUCPGWGBS-KVSKMBFKSA-N 462.506 1.529 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(C)CC2)cc1OC 409003872 LQMSZULDCLFVII-UHFFFAOYSA-N 461.584 1.711 0 40 JDAB CC1(C)OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@@]34CO[C@@]5(C)C(=O)[C@@]6(C)C[C@@H]([C@@]2(C)O[C@]63C5=O)[C@@]14C 1772591639 JDJLIUXBNCFCCB-CLQQXWKLSA-N 454.475 1.601 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 1425995 ITBZTBLRYQFLGD-UHFFFAOYSA-N 453.542 1.210 0 40 JDAB O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1 2975285 NBKXNQXSPSYIFA-UHFFFAOYSA-N 454.512 1.707 0 40 JDAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 3304761 HENTWRCDXXZCTO-UHFFFAOYSA-N 496.618 1.834 0 40 JDAB CCOC(=O)CN(C(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 8825711 QCRBBZHKZIVKEM-CQSZACIVSA-N 456.426 1.950 0 40 JDAB COc1ccccc1CNC(=O)Cn1c(=O)c2sccc2n(CC(=O)NC2CCCC2)c1=O 9186320 NZWWGEFMDJWMNU-UHFFFAOYSA-N 470.551 1.609 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)COc4ccccc43)cc2)C[C@@H](C)O1 9222827 NSIWDGJFTMHCFH-HZPDHXFCSA-N 459.524 1.849 0 40 JDAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1 9245267 BMNVURGARZHGLN-MRXNPFEDSA-N 461.540 1.979 0 40 JDAB O=C(Cn1nnc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9494572 STIZCKUAQIHPOT-UHFFFAOYSA-N 490.567 1.096 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)CC2)cc1 10288156 KLGDYDXBUWFJST-SFHVURJKSA-N 465.597 1.683 0 40 JDAB CNC(=O)NC(=O)[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 10934722 XFJHWUKYAYKNNJ-GOSISDBHSA-N 479.486 1.200 0 40 JDAB CCn1c(COC(=O)C[C@@](C)(O)C(F)(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12580588 GARQBHANEUKCAQ-GOSISDBHSA-N 479.477 1.824 0 40 JDAB C[C@@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12792656 LHPBKEWJIRKVRX-OAHLLOKOSA-N 485.518 1.733 0 40 JDAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)Nc1ccc(C(N)=O)cc1 12876578 NTQUTSGTRHRZAI-AWEZNQCLSA-N 477.514 1.896 0 40 JDAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 12879908 MJRUMTHBXHYJLP-HUUCEWRRSA-N 487.625 1.800 0 40 JDAB COCCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 13510465 QGXPXKDLFKBQCD-UHFFFAOYSA-N 481.596 1.712 0 40 JDAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)C1=O 13725172 NMGXEGHCGJCSRK-UHFFFAOYSA-N 463.581 1.900 0 40 JDAB CC(C)C[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14117389 MAAFBIVWHKHFDC-CQSZACIVSA-N 450.483 1.621 0 40 JDAB CC(C)CN1CCO[C@H](CNC(=O)Cn2ncc(Br)c(Br)c2=O)C1 14189275 WZNBXWSMCDKEHF-LLVKDONJSA-N 466.174 1.241 0 40 JDAB O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(CCc1ccccc1)C3)N1CCOCC1 15414153 SWIPFYGVFNGGER-UHFFFAOYSA-N 471.608 1.703 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969833 JUVLATIZOPKNKU-UJAPCULTSA-N 480.952 1.877 0 40 JDAB biogenic O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1 16401383 CZGJWZOWBWTXGQ-FGZHOGPDSA-N 492.484 1.949 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nnnn3-c3ccccc3)cc2)C[C@@H](C)O1 17543289 ZOABYHAQWJKWKY-IYBDPMFKSA-N 457.512 1.817 0 40 JDAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 21066147 ATQAQXHHUJLEAP-CQSZACIVSA-N 462.553 1.714 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 23880979 UPODRFZUZLNCQV-HSZRJFAPSA-N 486.550 1.189 0 40 JDAB CSc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1 24770786 ZHDRBISGDGBRPI-UHFFFAOYSA-N 450.571 1.496 0 40 JDAB C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 32888438 SPKXMMCHJMBMPO-QAPCUYQASA-N 450.557 1.387 0 40 JDAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1 35306530 ZDPJCGHYJHBDMP-UHFFFAOYSA-N 457.600 1.584 0 40 JDAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)OC 214640769 SDCCKJRZWMWQGK-GZTJUZNOSA-N 464.496 1.532 0 40 JDAB COCCn1cnc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)ccc21 257251325 JQHVTFOBEQRYQL-RDPSFJRHSA-N 497.552 1.332 0 40 JDAB COc1ccc(OC)c(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260897632 JHKJKKQSAMDQRG-HOCLYGCPSA-N 450.513 1.815 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)CC1=O 408656627 NPFXYUFNNMFXTQ-INIZCTEOSA-N 483.477 1.582 0 40 JDAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(NC[C@@H]3CCCO3)nc(N3CCOCC3)n2)C1 1075797 YZJWVFZLSAHUJK-KSZLIROESA-N 453.547 1.085 0 40 JDAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3477682 KEFFCQGFHVVOSI-HOYKHHGWSA-N 483.546 1.432 0 40 JDAB O=C(NCCOC(=O)c1ccc(C(=O)OCCNC(=O)c2cccnc2)s1)c1cccnc1 8431054 MJQGGZAUUJZXRS-UHFFFAOYSA-N 468.491 1.712 0 40 JDAB Cc1csc(CC(=O)N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)n1 8853362 MJXBKWUTBHUXSB-INIZCTEOSA-N 482.653 1.827 0 40 JDAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(N2CCOCC2)cc1 8860803 FTEWIKMYBNGDAS-UHFFFAOYSA-N 460.556 1.595 0 40 JDAB COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccncc3)S(C)(=O)=O)cc12 8870505 REJDTJHPAOISKX-UHFFFAOYSA-N 465.509 1.545 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2sccc2C(N)=O)CC1 9050026 JJXDPNKKOBLHCJ-LBPRGKRZSA-N 455.562 1.175 0 40 JDAB CC(=O)Nc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1 9336165 LYSYPZBTLSNETN-UHFFFAOYSA-N 470.507 1.760 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cc1csc(N2CCCC2=O)n1 9365774 KYSLZESSXVRQLR-INIZCTEOSA-N 465.601 1.644 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 9382039 PEVNOMKGICCBEM-UHFFFAOYSA-N 496.480 1.833 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 9512464 WRFGHKKKVMPADE-QWHCGFSZSA-N 461.496 1.873 0 40 JDAB CC(C)C[C@@H]1NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O 9539425 ZTFBPAVRVGBTCS-INIZCTEOSA-N 472.951 1.266 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)cc1 9576585 QKNBFEWCUQPKPN-LJQANCHMSA-N 465.503 1.004 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccs2)ccc1F 9577877 RCRRPIJLNMUYIZ-QGZVFWFLSA-N 455.533 1.365 0 40 JDAB CCN1C(=O)[C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)N(NC(=O)c2ccccc2)C1=S 9805677 KXUKZJYMTUNMGZ-SFHVURJKSA-N 484.578 1.915 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1 9974779 IMOLFKULBDVSEV-HNNXBMFYSA-N 467.569 1.690 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)CC2)c1C 12540691 YNIMKTKNAOEYFP-UHFFFAOYSA-N 497.621 1.981 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccccc3)c(C)cc2=O)CC1 12568918 SDNVWFKMXKQFNT-UHFFFAOYSA-N 457.512 1.292 0 40 JDAB O=C(NC1CC1)[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12975627 NERCEUSPYLXMML-JOCHJYFZSA-N 470.595 1.416 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCCn1c(=O)[nH]c2ccccc21 13112831 OOOLWBFVYCVEBE-ACJLOTCBSA-N 467.931 1.644 0 40 JDAB COc1ccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1 13114802 ICVSUNMVYAJRSK-OAQYLSRUSA-N 464.544 1.529 0 40 JDAB CCN1CCN(c2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2C)CC1 16300253 HJFSFDNUTUHUKI-UHFFFAOYSA-N 467.574 1.303 0 40 JDAB CCN1CCN(c2ccc(N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)nn2)CC1 16689907 ZYSCIZVAXZDVGG-UHFFFAOYSA-N 470.574 1.607 0 40 JDAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3nccnc32)c1OC 16841886 KTWXCNWOPTVDRP-UHFFFAOYSA-N 495.923 1.989 0 40 JDAB CCCCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1 17207950 IFFKAUAMVRSFFR-DEOSSOPVSA-N 460.575 1.924 0 40 JDAB O=C(Cn1cnc2sccc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 19351772 BLHWVEOIRMUQQC-UHFFFAOYSA-N 472.592 1.870 0 40 JDAB Cn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(CC(=O)NCc4ccccc4)CC3)nc12 22924747 IKWPBEWNBFMAEB-UHFFFAOYSA-N 477.594 1.609 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 23041388 HOUFTBSXDVGIGR-QGZVFWFLSA-N 461.515 1.516 0 40 JDAB Cc1cccc2nc(C(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)cn12 24601978 DVGPKKQZCJIYCU-UHFFFAOYSA-N 457.556 1.896 0 40 JDAB C[C@@H](OC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br)C(=O)NC1CC1 32776326 BKOAUOSEAQAHER-ABAIWWIYSA-N 475.361 1.193 0 40 JDAB CCCCN(CCO)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 32819350 IVDXHMHHTNHDCE-UHFFFAOYSA-N 457.593 1.528 0 40 JDAB C[C@H]1CN(C[C@H](O)COc2ccc(OC[C@H](O)CN3C[C@H](C)O[C@H](C)C3)cc2)C[C@H](C)O1 33924006 ZBCDBDFHHQCSJQ-KNPYFFGGSA-N 452.592 1.384 0 40 JDAB COc1ccc(C2=NN(C(=O)CN3CCC(C(=O)NCCO)CC3)[C@@H](c3ccco3)C2)cc1 48302714 UMVIYEXVBLAJTP-OAQYLSRUSA-N 454.527 1.786 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)c(OC)c1 48326369 GAYZACFAHGSSFX-ZFWWWQNUSA-N 455.467 1.726 0 40 JDAB O=C(NCc1ccccc1)c1ccc2nn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)n2c1 48986129 WQYXLCXFOCDZMN-UHFFFAOYSA-N 470.533 1.775 0 40 JDAB COc1cc(NC(=O)C2=CC(c3cnn(C)c3C)=NS(=O)(=O)N2C)c(OC)cc1Cl 57742063 VAIFKTOMCOJRAQ-UHFFFAOYSA-N 453.908 1.901 0 40 JDAB COC(=O)CNC(=O)Cc1ccc(NS(=O)(=O)c2c(C)cc(C)c(NS(C)(=O)=O)c2C)cc1 62566680 LTHYIYSWJZSRBA-UHFFFAOYSA-N 497.595 1.616 0 40 JDAB CCCCN(C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 103019223 TXYASJSUVVLCFN-HZPDHXFCSA-N 459.547 1.249 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 105379251 NUECCNYFQWXVIR-MGXIVBFVSA-N 453.926 1.992 0 40 JDAB biogenic C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]([C@@H]4NC(=O)NC4=O)C3)c2)C1 195529514 XUNWAVQVDHYGIQ-GFIVTLFCSA-N 462.572 1.413 0 40 JDAB CN([C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1)S(C)(=O)=O 224268305 XBGHXBQDYGYRCG-LJQANCHMSA-N 469.585 1.065 0 40 JDAB CCC(=O)N1[C@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N[C@@H]2CCCC[C@H]21 251191698 CQUOHMBPJZFQQG-KZNAEPCWSA-N 459.499 1.637 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1cccc(C)c1 408619492 IBURFQWIUGWZCZ-UHFFFAOYSA-N 461.584 1.956 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(OC)c(OC)c2)C1 408653068 HOHAZDJDYIJWOF-MRXNPFEDSA-N 485.493 1.778 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408657352 JPCNEBLLUAMZMV-GYWCDFCBSA-N 454.479 1.787 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)C2=O)cc1 524730733 VFDSUHHOROWBNN-YXYSEUPNSA-N 468.554 1.755 0 40 JDAB biogenic CO[C@H]1CN(C(C)=O)CCCN(C(=O)C2CCC(F)(F)CC2)CCCCOC[C@H](O)[C@@H]1O 643584898 MIKQXIPWJYZOLD-UFYCRDLUSA-N 464.550 1.426 0 40 JDAB COCc1ccc(C(=O)N2CCC3(CC2)O[C@H](C(=O)N2CCOCC2)Cn2ccnc23)cc1 2055794309 FFJSYIGZQSSKML-FQEVSTJZSA-N 454.527 1.419 0 40 JDAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 886695 AXWHWJGLENRORE-MRXNPFEDSA-N 497.595 1.509 0 40 JDAB COc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccc(OC)c(OC)c2)c1N 2686536 MSYHLOLMXPXUQD-UHFFFAOYSA-N 454.487 1.497 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 4167160 IXVRMFMEWSBNHX-UHFFFAOYSA-N 467.569 1.841 0 40 JDAB COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)Cc1cccs1 9140968 ZNPPUFXTKQQQHL-UHFFFAOYSA-N 454.526 1.502 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)O 9306170 WFCAODYMIJBZIQ-ZDUSSCGKSA-N 458.587 1.415 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2c(=O)cnc3ccccc32)c(=O)[nH]c1=O 9413127 QGKLKBZRKMOEPH-UHFFFAOYSA-N 474.521 1.862 0 40 JDAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9444975 CJSZJFBVIUOKNA-SFHVURJKSA-N 465.535 1.917 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccccc2Cl)c(N)n(Cc2ccccc2)c1=O 9589198 OFXASZYITABUPG-UHFFFAOYSA-N 485.880 1.507 0 40 JDAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9666471 YOSSDSYSQFERBH-BWKNWUBXSA-N 481.574 1.855 0 40 JDAB O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851830 DAZLWCNSIFDHSZ-FQEVSTJZSA-N 482.548 1.971 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c1C 12622030 HLXIMHXPDGBKJZ-MGPUTAFESA-N 486.974 1.859 0 40 JDAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 12682824 QRQXXYLNDIHPKS-MHECFPHRSA-N 491.508 1.118 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 13128090 ZIPMKIZSHSIPLA-UHFFFAOYSA-N 482.584 1.223 0 40 JDAB O=S1(=O)CC[C@H](Cc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C1 14169151 ICORIVHSORGAPL-OAHLLOKOSA-N 473.598 1.360 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1 15905492 BPQLHNFWBGIOHV-SYSFZUQMSA-N 498.561 1.892 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 15957698 YUVYOMNLDQYVSI-DOGKRZLPSA-N 466.925 1.835 0 40 JDAB biogenic CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@@H]2CCCO2)CC1 19527956 FXVCQNNRVKXOGK-HRAATJIYSA-N 467.530 1.149 0 40 JDAB CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Br)cc1 20031087 IEBOGLVCHBFFNH-UHFFFAOYSA-N 490.401 1.424 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc(N)nc(N(C)C)n3)n2C)c1 21977304 JQSNFTQAHSHJIM-UHFFFAOYSA-N 477.620 1.638 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12 22094645 NXANGQGFTCNNAH-UHFFFAOYSA-N 455.496 1.497 0 40 JDAB CC[C@@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 34896568 IVJOFDDTLYRPFG-IUSZMWJPSA-N 451.545 1.276 0 40 JDAB CC(C)CN1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 72329753 LIKPODRUNIEDBN-UHFFFAOYSA-N 468.514 1.592 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@@H]3C2=O)c1 95475984 GPLSOXZLBIFSLX-BQFCYCMXSA-N 454.460 1.887 0 40 JDAB CS(=O)(=O)NCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257319060 VQMRWKKOGYXDFV-UHFFFAOYSA-N 488.006 1.126 0 40 JDAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CCN3C(=O)CCNC3=O)CC2)cn1 257331326 XSKDSLQFNUYJPR-IBGZPJMESA-N 456.547 1.350 0 40 JDAB CC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)CC1 922316 FZYWLCBEJSDKCN-UHFFFAOYSA-N 479.628 1.854 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c(=O)[nH]c1=O 9254675 RBPOSOZMKHGXTL-KRWDZBQOSA-N 495.511 1.491 0 40 JDAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9501529 HTFXUAQGYRHXHF-UHFFFAOYSA-N 493.557 1.634 0 40 JDAB COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 9634510 XFRVQJPMTZGBHJ-RMKNXTFCSA-N 478.523 1.275 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CC1 9764166 OFJKFWBAOKOEBI-JOCHJYFZSA-N 457.552 1.687 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 10232372 IIOZPPSQINYWRQ-IBGZPJMESA-N 479.449 1.802 0 40 JDAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)cc1 12031167 UGBUZVZMHREIBP-QGZVFWFLSA-N 455.529 1.768 0 40 JDAB O=C(COc1cccc(Cl)c1)NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1 12376813 LUOMBOXBOMTZAK-UHFFFAOYSA-N 478.914 1.622 0 40 JDAB NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1N 12474129 HEFPVZSUQRNDRE-DNVCBOLYSA-N 499.549 1.802 0 40 JDAB CCOC(=O)CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 12516418 FPJQRFLTLHHHQP-UHFFFAOYSA-N 453.561 1.980 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3cc(S(N)(=O)=O)ccc3n2CC)CC1 12575910 WKAZGWVBQYTLRN-CYBMUJFWSA-N 468.601 1.986 0 40 JDAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2c1ccc(OC)c2OC 12662597 LGZPVZJBDYTOBN-SAHWJRBASA-N 482.489 1.764 0 40 JDAB biogenic Cc1nn(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)c(C)c1S(=O)(=O)N1CCc2ccccc21 12975844 LBHNXSUUKAHSBY-SFHVURJKSA-N 480.546 1.908 0 40 JDAB C[C@H](OC(=O)c1cnn(-c2ccccc2)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12996174 JGIZARMEGWSGEY-INIZCTEOSA-N 485.522 1.472 0 40 JDAB O=C(CN1CCOCCOCCN(CC(=O)c2ccc[nH]2)CCOCCOCC1)c1ccc[nH]1 13757265 MIZCIKUXCKSNJX-UHFFFAOYSA-N 476.574 1.092 0 40 JDAB CC(=O)c1ccc(N2CCN(C(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)CC2)c(F)c1 22924033 PEGSXFOEFYECML-UHFFFAOYSA-N 475.609 1.599 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCN3CCOCC3)c12 23128261 BYLLVUCQAYQGSY-MRXNPFEDSA-N 489.623 1.890 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CN3c4ccccc4C[C@@H]3C)CC2)c1 24760244 FAWJWKPNLMAZHI-KRWDZBQOSA-N 459.568 1.988 0 40 JDAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 25924064 NFVRUYBYJIHAHM-BBRMVZONSA-N 456.517 1.697 0 40 JDAB CCn1c(N2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)nc2c(C)nn(C)c2c1=O 28559060 CUHNPHCTWFZMMT-UHFFFAOYSA-N 460.560 1.286 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 31807666 LEDXBBAZASKWPJ-NSHDSACASA-N 476.433 1.310 0 40 JDAB C[C@H](OC(=O)c1sccc1NS(C)(=O)=O)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 40138918 KEWHJPBJGVCOAW-QMMMGPOBSA-N 479.458 1.837 0 40 JDAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)NCc4cccc(OC)c4OC)cnc32)c1 40478157 VYXTXBMFOPWYAT-UHFFFAOYSA-N 464.482 1.379 0 40 JDAB Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)c(=O)n2C 57281414 WLIGOMOPHATWHH-UHFFFAOYSA-N 487.564 1.395 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCSc1ncccn1 61932203 CTTYLIXHSOOEJS-UHFFFAOYSA-N 492.609 1.718 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)ccc12 105690375 BWAZIXXSFLWCIY-STEAMIEHSA-N 454.483 1.849 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222744380 BIPNZGYCHFIKDK-UHFFFAOYSA-N 475.567 1.794 0 40 JDAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223496518 KTKXLYOASITEBN-IBGZPJMESA-N 457.552 1.817 0 40 JDAB C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O 224210894 WCRYBEKWNWDHRH-INIZCTEOSA-N 469.585 1.287 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1 225417929 ZDTOCDZQYKINSD-UHFFFAOYSA-N 492.988 1.730 0 40 JDAB CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)Nc1nc3ccc(Cl)cc3s1)C[C@@H]2O 257205699 BAGBHFSLBUOQOM-YJBOKZPZSA-N 458.993 1.749 0 40 JDAB Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4ccc(F)cc4)C[C@H]2CO3)cn1 1772594469 CXKHHYUJYJAOTL-IBGZPJMESA-N 485.541 1.932 0 40 JDAB COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@@]12C(=O)Nc1ccc(Br)cc12 2306249 SBFZWXLEZKMIDD-LJQANCHMSA-N 467.272 1.476 0 40 JDAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 3344950 QWRKXHGCGDIBJX-UHFFFAOYSA-N 471.560 1.882 0 40 JDAB CC(=O)N1CCN(C(=O)c2ccc(N(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 8627210 HHYKUNSHTKVXGB-FCHUYYIVSA-N 471.602 1.366 0 40 JDAB biogenic,in-vitro Nc1c(C(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)[nH]c(=O)n1C1CC1 8924077 OXYXUFBBYSNCKN-UHFFFAOYSA-N 452.437 1.263 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 8965784 QMKOBRNQHFMXIM-XMMPIXPASA-N 482.493 1.193 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2)cc1 9409841 OQWJPYGIFVHCII-HNNXBMFYSA-N 464.588 1.609 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9575847 YCHGAQXBYPRQPN-CTNGQTDRSA-N 491.591 1.064 0 40 JDAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCCN1C(=O)CSC1=O 9633241 NPSRJQWRBJONMZ-UHFFFAOYSA-N 465.553 1.370 0 40 JDAB O=C(OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1)c1sccc1S(=O)(=O)N1CCCCC1 10841304 XKEQURQIDLWUBS-HNNXBMFYSA-N 490.625 1.258 0 40 JDAB CCN(C(=O)COC(=O)COc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13060205 MEUYDQWQBWUBIF-UHFFFAOYSA-N 470.457 1.281 0 40 JDAB C[C@H](OC(=O)CNC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13135115 YYRCUTWHGQVREO-HNNXBMFYSA-N 493.513 1.147 0 40 JDAB C[C@@]1(NC(=S)Nc2ccc(NC(=S)N[C@]3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1 13865102 ZPASPVIQRVTDSJ-QZTJIDSGSA-N 490.698 1.414 0 40 JDAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959919 ARFUMZSKJWYODQ-QYUDBREXSA-N 452.898 1.179 0 40 JDAB biogenic COc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1S(=O)(=O)N1CCCCC1 18118357 RCHREDFPXOFIER-UHFFFAOYSA-N 493.563 1.653 0 40 JDAB COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N(C)S(C)(=O)=O)cc1OC 22251369 UNPDMLOZPWKUKO-UHFFFAOYSA-N 491.566 1.786 0 40 JDAB COCCCN(C(=O)[C@]1(C)Cc2ccccc2C(=O)O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23120790 BDRNHTZWFDXVCS-SANMLTNESA-N 492.532 1.708 0 40 JDAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 24019362 XMELXYYQEUWYPI-UHFFFAOYSA-N 463.462 1.765 0 40 JDAB O=C(CCn1ncc(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 32820203 BAWNQDFICGDVIL-UHFFFAOYSA-N 498.561 1.481 0 40 JDAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cnc4ccccc4n3)c(=O)n12 34112440 XXGARWMOLHRDHZ-HCDGPFNXSA-N 458.499 1.802 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 36625514 JOQUFMNELAQSLA-NRFANRHFSA-N 477.970 1.869 0 40 JDAB COc1ccc(C(=O)Oc2ccc(N3CCOC3=O)cc2)cc1S(=O)(=O)N1CCOCC1 40119329 NMRPYVCVTARWKB-UHFFFAOYSA-N 462.480 1.892 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 57607393 KRFCSPDSHNNYEQ-IBGZPJMESA-N 454.531 1.876 0 40 JDAB COc1ccccc1CC(=O)N1CCCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1 58166374 ZGGPPTBHHNNUOS-UHFFFAOYSA-N 459.568 1.619 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C1 58342265 JVRQSPWPAIOQKE-SFHVURJKSA-N 467.588 1.591 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 100251677 DNGNDMRQOPIGFT-DEXNDLTESA-N 450.241 1.714 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2)cc1 100789245 XEKATZAZTWTYBF-HKUYNNGSSA-N 471.579 1.904 0 40 JDAB C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@H](CO)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 106362063 FUBBKKUQLPZKIW-YGLRTSJRSA-N 471.503 1.080 0 40 JDAB biogenic COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 247828674 KHUAMRHIACJIPJ-ZSTWQFLISA-N 451.454 1.420 0 40 JDAB CNC(=O)[C@@H]1CN(C(=O)c2cc(C)nc(C3(C)CCN(C)CC3)n2)CCN1Cc1ccccc1 257280775 OMKDASZMSNYYAX-QFIPXVFZSA-N 464.614 1.841 0 40 JDAB C[C@H](O)[C@]1(O)O[C@@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(C=C(O)[C@]4(C)[C@@H]1[C@@H]23)C(C)(C)OC(=O)C5 1772591194 LCGUQPGESQHACB-HJFZYOIBSA-N 462.495 1.384 0 40 JDAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)CCC(=O)O)C(C)C 4151715 QNQHTSADJYJJSN-ABSDTBQOSA-N 494.520 1.485 0 40 JDAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8426448 QSBDMMPLXIXCGK-MRCZTLKWSA-N 482.562 1.857 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc(C(=O)OC)c1 8671334 WLLLPWSMOQORKE-GOSISDBHSA-N 471.441 1.368 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 8775387 NRIIJAUEJQFCPZ-UHFFFAOYSA-N 458.522 1.444 0 40 JDAB COc1ccc(/C=C/C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)C 9155978 LVQWDVUILOUECM-XJMNNFRSSA-N 486.612 1.153 0 40 JDAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 9255977 FHJIDSSLTDKSLN-VGOFRKELSA-N 463.556 1.116 0 40 JDAB CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 9438556 FXALXDNEDHGYOR-UHFFFAOYSA-N 456.542 1.916 0 40 JDAB Cc1cc(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 9642443 MXNFHUOQNOBRDH-OAHLLOKOSA-N 477.564 1.742 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NC[C@H]1COc2ccccc2O1 9779773 PVDYYLVFOVAUPG-INIZCTEOSA-N 487.534 1.725 0 40 JDAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nnc1-c1cccnc1 9952075 KSTSBNSRLZWEJJ-UHFFFAOYSA-N 498.634 1.991 0 40 JDAB C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)C1 10386007 RBUDXNXLESLDQU-HOCLYGCPSA-N 461.950 1.763 0 40 JDAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2sccc2S(N)(=O)=O)cc1 10934980 BPTFLRFWQADUSF-ZZEZOPTASA-N 451.551 1.900 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1 12789679 HJZQOYAHJIJXSX-UHFFFAOYSA-N 483.637 1.811 0 40 JDAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13114882 ZSDLDDMBPODAFA-UHFFFAOYSA-N 455.496 1.185 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13117584 DTZCZXBTQXAUCJ-XMMPIXPASA-N 482.562 1.054 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2cccc(F)c2)cc1 13502967 FRZPHDZNDHHXQG-LJQANCHMSA-N 463.531 1.741 0 40 JDAB COCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)C1=CCCCC1 14077338 UWORFEALAGQFGR-UHFFFAOYSA-N 481.615 1.943 0 40 JDAB NC(=O)c1c(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)sc2c1CCC2 14169146 GTGILJHRNRYTGC-SECBINFHSA-N 456.571 1.427 0 40 JDAB COCc1cnc2c(c1SCC(=O)Nc1ccc(C(=O)OC)cc1)c(=O)n(C)c(=O)n2C 15883780 MGVNMJNMEXDRCA-UHFFFAOYSA-N 458.496 1.296 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15959938 JRYQNWMJLSPOCK-DRKJMRBYSA-N 496.907 1.255 0 40 JDAB biogenic COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 17912318 LUIMLTJBQUJYMI-UHFFFAOYSA-N 454.527 1.749 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1C(N)=O 22186924 QGGJBTCRGTVIQX-UHFFFAOYSA-N 451.858 1.702 0 40 JDAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 25480538 FXINTMGXNBBWBY-UHFFFAOYSA-N 476.566 1.797 0 40 JDAB C[C@H](OC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)C(=O)N(C)c1ccccc1 33047492 QEBWKPHKZJZAED-INIZCTEOSA-N 499.545 1.757 0 40 JDAB O=C(CCn1nc(O)c2ccccc2c1=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 40145906 QSEAUFMSYRADMB-UHFFFAOYSA-N 459.506 1.887 0 40 JDAB CC(C)(Oc1ccc([C@H](O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O 256108361 MYNDGFQJJNDCJU-WDMXLXEJSA-N 496.896 1.580 0 40 JDAB CN1CCN(c2cc(C(=O)N3CC[C@@](O)(CN4CCN(c5ccccc5)CC4)C3)ccn2)CC1 257324920 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COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCOCC1 9669081 MMYFWDUARUCZSR-UHFFFAOYSA-N 463.531 1.818 0 40 JDAB CCN(C(=O)[C@@H](C)n1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C)[C@H]1CCS(=O)(=O)C1 9949301 WVPOGCTVEJUCMY-SJORKVTESA-N 486.616 1.510 0 40 JDAB CC(C)Cn1c(N)c(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(=O)n(C)c1=O 10610876 JGQCDIBIGXOBDC-UHFFFAOYSA-N 452.298 1.685 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 11866863 WLILIFQXMXYLNA-KXBFYZLASA-N 452.463 1.797 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3cc(S(N)(=O)=O)ccc3n2CC)CC1 12575915 WKAZGWVBQYTLRN-ZDUSSCGKSA-N 468.601 1.986 0 40 JDAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)CC2 12578963 GOXJWSUKPYPMRY-HXUWFJFHSA-N 495.561 1.687 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12989025 PRTNOZOGOXCCEA-IAGOWNOFSA-N 493.582 1.369 0 40 JDAB CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc12 16872774 QKPVPHCQYMYQBU-KGLIPLIRSA-N 463.585 1.580 0 40 JDAB O=C(CN1CCN(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1)Nc1ccccc1Cl 22782934 FDEKAMRLYMNMJY-UHFFFAOYSA-N 476.965 1.182 0 40 JDAB CS(=O)(=O)c1ccc(F)c(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 23075486 TXWGYRMHOULFLS-UHFFFAOYSA-N 462.546 1.815 0 40 JDAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 23995595 QGUNVJJVAGREMH-UHFFFAOYSA-N 488.566 1.624 0 40 JDAB CSCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)o1 32865475 WAQICEJEBPIGKZ-UHFFFAOYSA-N 464.541 1.836 0 40 JDAB O=C(CN1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1)NC1CC1 36386312 RGCOBYHLMDJJBH-UHFFFAOYSA-N 478.521 1.802 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)C2=O)cc1 58157340 MMCBAVZFRSMOLO-XDHUDOTRSA-N 456.543 1.713 0 40 JDAB O=C1/C(=C/NC2=NCCS2)c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 102986650 KWIMVTBGCPFEQW-HMMYKYKNSA-N 498.586 1.928 0 40 JDAB C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 205827877 ZNDKSTYNIAVIGX-MXSMSXNCSA-N 466.604 1.388 0 40 JDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 252693154 BFFAQLJHVQCQBQ-HHARLNAUSA-N 457.568 1.409 0 40 JDAB biogenic COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCCN2C(=O)CNC2=O)cc1 518143231 FSBDQWFRTQAVCS-UHFFFAOYSA-N 460.512 1.192 0 40 JDAB CC[C@H](C)[C@H](NC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)nc2ccccn2c1=O)C(N)=O 2049252017 CVGFFHIUTRZWLW-OXTHUFEASA-N 452.511 1.947 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9257199 YUNWNGOVGZZNBU-OAQYLSRUSA-N 471.535 1.486 0 40 JDAB CCOC(=O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 9355960 QBSWHODZFGWCCU-VLMPBXDWSA-N 477.853 1.782 0 40 JDAB COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)OCC(=O)NC2CCCCC2)c1OC 9539611 YUVJMNYZTBWBCK-UHFFFAOYSA-N 470.544 1.330 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1 9950176 ZDFFTQTYUQMPTB-HNNXBMFYSA-N 452.558 1.491 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1 12569503 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CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(Cl)c1)S(C)(=O)=O 224260873 JNOWOUIZEUWSNT-UHFFFAOYSA-N 490.003 1.795 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1 224273334 DUCFKWBCIZENSV-UHFFFAOYSA-N 471.582 1.208 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)COc3ccc4c(c3)CCCC4)CC2)C[C@@H]1NS(C)(=O)=O 257326343 WWWGSTQBTJQKJR-UNMCSNQZSA-N 466.600 1.395 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2 260762420 PYAGYKGETNWKGR-MRXNPFEDSA-N 493.557 1.916 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(C)cc2)cc1OC 408616572 ANTNRCZKQHBHCK-UHFFFAOYSA-N 477.583 1.656 0 40 JDAB CC(=O)N1CCC(CC(=O)N[C@@H]2CC(=O)N(C(C)(C)C)C2)(N2Cc3ccccc3C2=O)CC1 1565524700 SWFFWXWMFZMOHL-LJQANCHMSA-N 454.571 1.929 0 40 JDAB CC(=O)O[C@H]1CO[C@@H](n2cnc3c(N4CCCCC4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4994287 CSRZDUUFZHUYDK-NWUWZPLHSA-N 461.475 1.141 0 40 JDAB O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 8848856 BAVFVSSSSWWBQG-UHFFFAOYSA-N 450.474 1.045 0 40 JDAB 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COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 13041772 CYHACOVMSOLQCX-IERDGZPVSA-N 451.545 1.134 0 40 JDAB CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565632 MONJPPKOIPRFMG-OAQYLSRUSA-N 465.533 1.585 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 14245752 MESNYZLBBADKLH-KRWDZBQOSA-N 470.573 1.770 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)CC2)cc1 25917931 MOJKYMFJOQKXDT-UHFFFAOYSA-N 494.639 1.655 0 40 JDAB CCN(CC)[C@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)Cc1ccccc1 31657812 MCLQQYZYLMSHSD-NRFANRHFSA-N 455.603 1.917 0 40 JDAB O=C(Nc1nc(CN2CCOCC2)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 32674621 WLHZDMRBXTVJJQ-KRWDZBQOSA-N 454.549 1.906 0 40 JDAB COc1ccc(CC(=O)O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F 32776307 NZKIWVCVNKNXTF-MRXNPFEDSA-N 464.515 1.842 0 40 JDAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ncccn4)CC3)nnc12 35528704 UKCAYPNXSYOODX-UHFFFAOYSA-N 452.544 1.587 0 40 JDAB COC(=O)[C@H](C)C[C@H](C)C(=O)N1CCOCCN(C(=O)[C@H](C)C[C@@H](C)C(=O)OC)CCOCC1 39988581 INJFOBFBXSSBCT-IYWMVGAKSA-N 486.606 1.361 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)CCNC(=O)c1ccc(Cl)cc1 41157815 WTAYJQRLNKVKKF-IBGZPJMESA-N 459.930 1.867 0 40 JDAB O=C1N[C@@]2(CCCN(Cc3ccccc3)C2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1 48326256 UCABWUCKHHSRGT-RUZDIDTESA-N 497.621 1.537 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689587 VJYQNFCBIAKDOC-NRFANRHFSA-N 482.541 1.487 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)cc1OC 89464731 ARMXAMSAXWLXPG-HNNXBMFYSA-N 463.560 1.316 0 40 JDAB CCCCNC(=O)OCC1=C(COC(=O)NCCCC)[C@@H]2O[C@@H]1C(C(=O)OC)=C2C(=O)OC 104204738 NNXCHJUTNYFWOZ-ROUUACIJSA-N 468.503 1.759 0 40 JDAB COc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1S(=O)(=O)N1CCOCC1 110674458 YTTCJZHGDUUAED-UHFFFAOYSA-N 475.567 1.801 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCOCC1 223850466 QWKSHMIHFREZNN-OAHLLOKOSA-N 482.580 1.611 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 224251686 UHLBFUSRGPVGDJ-UHFFFAOYSA-N 495.623 1.920 0 40 JDAB O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 225518590 WIVYFVCXTCYQSL-UUWMRLDISA-N 465.419 1.734 0 40 JDAB biogenic,in-vitro CCCC[Sn]1(CCCC)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1ccc(=N)nc1O 263609127 USALKYCONOYHAU-ZOTDMITESA-N 474.146 1.784 0 40 JDAB COCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)NCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)C1 514351138 FUEYIFCHZDWHJZ-WMQCIHAUSA-N 460.575 1.668 0 40 JDAB C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)Cn1nc3ccccc3n1)CC2 643564191 UNSYAJYYVHSXFH-SFHVURJKSA-N 470.574 1.252 0 40 JDAB O=C(N[C@H](CO)c1nc(-c2ccccc2)no1)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1627196719 DUGGXNDCRUGUDI-UHOSZYNNSA-N 454.458 1.230 0 40 JDAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1 2755870 IZIKUPRXNPTSTE-UHFFFAOYSA-N 481.947 1.800 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)s1 2808188 IYNQZPTYTYFUPZ-RHSMWYFYSA-N 478.577 1.756 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4257537 ZNSJKSGSZMLRQF-BCWJEPCDSA-N 486.473 1.238 0 40 JDAB COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(C)cc2C)c1=O 8592189 NTUBUNRJDXDIHY-UHFFFAOYSA-N 459.462 1.985 0 40 JDAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)CN3C(=O)NC(C)(C)C3=O)n2)c1 9388251 WWOGFGXOUJNIMQ-UHFFFAOYSA-N 462.484 1.639 0 40 JDAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc(C3CCCCC3)nc2n(C)c1=O 9517475 CFNLNNUXNQNULW-UHFFFAOYSA-N 482.566 1.905 0 40 JDAB CCOC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O 9519316 BHIGYFPOLDJLOY-ZDUSSCGKSA-N 457.487 1.265 0 40 JDAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1 9539753 BVEUTZLWBKHCLT-AEFFLSMTSA-N 458.964 1.846 0 40 JDAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 12790099 FMRZAMOADKCACU-MRXNPFEDSA-N 454.552 1.393 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 13097207 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477.568 1.489 0 40 JDAB O=C(NC[C@H]1CCCO1)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9469704 BDRASTIMHYGINW-LJQANCHMSA-N 486.594 1.540 0 40 JDAB COc1ccccc1Nc1nc(N)nc(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)n1 9871194 ASKUQMKFLPKZNB-NSHDSACASA-N 463.545 1.859 0 40 JDAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2nc3ncccn3n2)c1C(=O)OC 10074896 ICZGEKYQZOJKRJ-UHFFFAOYSA-N 479.496 1.205 0 40 JDAB COc1ccc(OC[C@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 10385866 YWELPFZNCDPIML-MRXNPFEDSA-N 475.546 1.109 0 40 JDAB CC(=O)c1c(S[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc(=O)[nH]c1C 10916556 OMLDEIXPXXLCMU-OAHLLOKOSA-N 464.569 1.295 0 40 JDAB Cc1noc(C)c1COc1ccc(CC(=O)O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 12938263 HWYWDULSMUCURQ-WBVHZDCISA-N 450.513 1.648 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)NC(=O)N[C@@H]1CC 13096468 ROJNFHWMMQBXPM-OAHLLOKOSA-N 472.514 1.180 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1 13116935 WCTQXCNPMSOEQL-IQGLISFBSA-N 469.586 1.832 0 40 JDAB COc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 14115333 BUEXNGQBFGONNX-UHFFFAOYSA-N 475.567 1.479 0 40 JDAB O=C(CSc1nnc(-c2ccccc2Br)o1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 14165899 AIJLDAFYZYHOBV-SECBINFHSA-N 475.346 1.604 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)CSc1c(COC)cnc2c1c(=O)n(C)c(=O)n2C 15883778 XFBBOGJJFWYTOU-UHFFFAOYSA-N 472.523 1.686 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1 16046954 UXPJSFAMVXPRBW-VQIMIIECSA-N 460.556 1.447 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 20009972 QSOMYSOYEIUYNV-LJQANCHMSA-N 482.002 1.687 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20031626 IOODFAOMBIYABM-NRFANRHFSA-N 491.566 1.679 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)C2)cn1 20045174 WQFQGXNYNKSQHD-GOSISDBHSA-N 466.007 1.819 0 40 JDAB CCN1CCN(C(=O)CNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 20646927 LCRVDUJYACBPFO-UHFFFAOYSA-N 485.050 1.705 0 40 JDAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCN(C)CC2)cc1 22795541 AJQNCUIGINPOFT-HXUWFJFHSA-N 454.527 1.510 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cnc2sccn2c1=O 23732040 JKLJKSKAXJQLEO-UHFFFAOYSA-N 477.568 1.009 0 40 JDAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c2nccn2C)c1 26113040 MAYADXZPEWTMCA-HXUWFJFHSA-N 458.496 1.836 0 40 JDAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 27309106 PZBRYDQKZIYBMU-QFIPXVFZSA-N 474.608 1.968 0 40 JDAB CCOC(=O)c1cccc(OC[C@@H](O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 28664688 FFOBAOOJZRZYFP-WMZHIEFXSA-N 470.522 1.587 0 40 JDAB CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)[C@H]1CCS(=O)(=O)C1 32780654 VDVRMYCWHVHPPX-FQEVSTJZSA-N 477.608 1.457 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 39995759 SFEGKMDXEHTHBE-MSOLQXFVSA-N 475.567 1.643 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(-c4nnnn4C4CC4)cc3)CC2)cc1 40150836 ICBURKJXBCLQBH-UHFFFAOYSA-N 481.582 1.928 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C[C@@H]3COc4ccccc4O3)C2=O)cc1OC 89914290 FTACXRMGSMMVRS-GYCJOSAFSA-N 469.494 1.769 0 40 JDAB COC(=O)c1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 224714309 GCSMHRGRYFUEMP-UHFFFAOYSA-N 452.485 1.758 0 40 JDAB CC(=O)N1CCN(Cc2cnn(C)c2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913389 VDLYOQJVZLZRNZ-DNVJHFABSA-N 454.612 1.034 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(CC3CC3)C[C@H]21 1534612852 NUXXGJAFCVPVSG-VWPQPMDRSA-N 465.616 1.007 0 40 JDAB Cc1nc(CCNC(=O)[C@@H]2CN(Cc3ccnc(N4CCOCC4)c3)CC23CCOCC3)no1 2056225335 LMXWONFWPCRNOU-FQEVSTJZSA-N 470.574 1.197 0 40 JDAB NC(=O)c1c(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)sc2c1CCC2 2660250 NCHMGIQEPBEJMT-HNNXBMFYSA-N 451.508 1.919 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c(=O)n(C)c1=O 3259930 MOHGKKOKBHGFSN-UHFFFAOYSA-N 483.937 1.994 0 40 JDAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(F)cc1 3271319 YKQFKIASLLAMLU-BJMVGYQFSA-N 462.499 1.719 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1 3384278 HOLPRLLNLQGNLA-GOSISDBHSA-N 478.548 1.438 0 40 JDAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 8776244 YOZIHMJVCFWCQS-SIKLNZKXSA-N 481.513 1.843 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 8843443 QDTJOHJUODYVHF-BUDOKORBSA-N 452.536 1.849 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1 9518678 TZNLDRQENXTGOK-UHFFFAOYSA-N 479.540 1.251 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)C 9662220 PHMDELLCJNIRTF-SFHVURJKSA-N 473.551 1.776 0 40 JDAB NC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)CC1 9698491 QCMVTHAVDHESSV-UHFFFAOYSA-N 485.338 1.639 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9740618 KLPQZTKXYOPJPY-MRXNPFEDSA-N 487.534 1.470 0 40 JDAB COCC(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666228 CAEZNHKKYGRPSV-IBGZPJMESA-N 479.537 1.249 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C 12918714 NMMKFUXLDGYNQN-UHFFFAOYSA-N 465.597 1.505 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3nnc4ccccn34)CC2)cc1 12982946 DARWNCZHHABJOU-INIZCTEOSA-N 458.544 1.905 0 40 JDAB O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NCC(=O)Nc1ccccc1Br 14138242 UVDYUYNNFVXBSX-UHFFFAOYSA-N 451.277 1.237 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 14189933 FREJIHMZHUCSCR-QZTJIDSGSA-N 477.608 1.241 0 40 JDAB CC1(C)CC(=O)C2(NO[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]32)C(=O)C1 18245906 OKTWSSVCZSYRSV-ZIAGYGMSSA-N 488.850 1.751 0 40 JDAB Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(CC(=O)N3CCc4ccccc43)c(=O)n(C)c2n1 19625700 NOPNIBNYLOTDDG-UHFFFAOYSA-N 461.522 1.619 0 40 JDAB CS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20768739 XJHUTUWMOHHTOC-UHFFFAOYSA-N 473.598 1.321 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(CCN4CCCC4)CC3)C2)cc1 22930239 VKXFTSXZNGVFKI-FQEVSTJZSA-N 464.632 1.336 0 40 JDAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(CCc2ccccn2)CC1 31807749 DRDYKJMKGAKKPN-IBGZPJMESA-N 465.510 1.212 0 40 JDAB Cc1nn(C[C@H](C)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c(C)c1Br 35678198 ZODSRFUGNOWACW-CBNLDDGYSA-N 459.366 1.530 0 40 JDAB CCn1cc(NC(=O)C2CCN([C@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)cn1 58157574 RIKJOMAEDYEBQT-MRXNPFEDSA-N 476.603 1.831 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)c1 71800121 NOLCWQPAPAGPNJ-UHFFFAOYSA-N 497.577 1.843 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3OC)CC2)c1 96305317 NXVMPCUMUSQGEQ-JOCHJYFZSA-N 495.580 1.182 0 40 JDAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223537484 UJZFHSOCTYPZTF-JOCHJYFZSA-N 477.583 1.419 0 40 JDAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]2O)CC1 257205836 BAUOUPRFVMFFDV-WXFUMESZSA-N 458.603 1.289 0 40 JDAB O=C(NCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 408587695 BWVQOJVLARJNJS-OAHLLOKOSA-N 460.394 1.298 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1 408656695 OABQSUWXGLKYRS-QGZVFWFLSA-N 453.451 1.539 0 40 JDAB CCCCOc1ccc(C(=O)NCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 8726415 QSDPTMGARQIHQG-UHFFFAOYSA-N 489.594 1.933 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 9050574 NQQDKAISQRRSDG-QFIPXVFZSA-N 489.598 1.546 0 40 JDAB CCOC(=O)N1CCN2c3cccc(Cl)c3CC3(C(=O)N(C)C(=S)N(C)C3=O)[C@H]2C1 9410943 LBOASDMITHUASM-OAHLLOKOSA-N 450.948 1.745 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O 10276589 YWFBMKDHTKXYHX-IQMFZBJNSA-N 453.451 1.181 0 40 JDAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 12882406 OTGAZNYRXVNAAV-JOCHJYFZSA-N 490.969 1.640 0 40 JDAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccc(F)cc3)CC2)cc1 13375857 QQPILPVTNRRJPZ-VXKWHMMOSA-N 482.599 1.986 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1 14401128 AIZKWYCKABZPAQ-UHFFFAOYSA-N 464.496 1.669 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 15613730 AOZKMXNPKJCPAL-UHFFFAOYSA-N 471.988 1.705 0 40 JDAB NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16009696 CPDZJNFKRQNLFI-PPSDVSMJSA-N 473.316 1.789 0 40 JDAB Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 19353136 ZLVOGLRGUYHRST-UHFFFAOYSA-N 476.848 1.902 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)C2CCCCC2)cc1 19943185 SSACIFQXWHLXQC-UHFFFAOYSA-N 453.605 1.857 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cc1 21866218 LDCBDNOAYLHFNV-UHFFFAOYSA-N 457.585 1.960 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 23681557 MMZJJBMAHDUQAE-BEFAXECRSA-N 455.558 1.109 0 40 JDAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23872949 LBGLWHMJMKNXTF-SFHVURJKSA-N 452.536 1.331 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)C2=O)cc1 58157341 MMCBAVZFRSMOLO-BXKMTCNYSA-N 456.543 1.713 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(NS(=O)(=O)c3cccs3)CC1)n2C 62579970 RLHRWCOIWFJCQU-UHFFFAOYSA-N 480.616 1.228 0 40 JDAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2=O)c1 67217872 KVPLFNARDQTJKZ-UHFFFAOYSA-N 498.586 1.529 0 40 JDAB CN1CCN(Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccn3)cn12 96156667 JHLBFBVLZGFULU-JOCHJYFZSA-N 456.554 1.981 0 40 JDAB COc1ccccc1CCN1C(=O)N[C@@H](CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 96222594 UASYAUMGHXCCKC-HOJAQTOUSA-N 478.549 1.746 0 40 JDAB biogenic CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 222242944 NUGCCCLKBVSQEM-ZTENYAIWSA-N 497.241 1.557 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCN1CCC(C)CC1 223149307 KTKYXNXTRYAMNS-UHFFFAOYSA-N 467.632 1.887 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 225428998 NNVGNQMOLJSDGY-CQSZACIVSA-N 465.503 1.484 0 40 JDAB C[C@@]1(N(CCNS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CCS(=O)(=O)C1 575425002 WOYILHIOTPGWAX-LJQANCHMSA-N 472.610 1.233 0 40 JDAB C[C@H]1Oc2c(cccc2C(=O)N(C)CCN(C)C(=O)c2cccc3c2O[C@H](C)C(=O)N3)NC1=O 591440018 XKVWCMDHWVIIDO-ZIAGYGMSSA-N 466.494 1.970 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2ccccc2C)CCCCOC[C@H](O)[C@@H]1O 643585070 OTCDYXZYPJNBLS-FIXSFTCYSA-N 450.576 1.152 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2c(Cl)nc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5004667 IAIDOWZXJABBHA-RTOGKPCTSA-N 462.246 1.039 0 40 JDAB CSCC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2)CC1)C(=O)O 8791482 NOUNIQSXKGZZBY-DLBZAZTESA-N 451.614 1.532 0 40 JDAB biogenic COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)c1 8907652 IQWAJCQMJFQFHO-XJKSGUPXSA-N 491.595 1.926 0 40 JDAB O=C(COC(=O)Cc1cn2ccsc2n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9125838 SPJGKKPMOZWSAV-UHFFFAOYSA-N 464.525 1.141 0 40 JDAB C[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)N1C(=O)c2ccccc2C1=O 9165706 SRBBFQWHKRGEPO-HNNXBMFYSA-N 485.518 1.638 0 40 JDAB CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C(=O)C12CCCCC2 9723271 WHYFALXZXKZOCT-UHFFFAOYSA-N 488.610 1.605 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 12971500 LJYXCXLFTCKRHX-UHFFFAOYSA-N 451.570 1.481 0 40 JDAB Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nn2)n1 13009499 RMNJMCGHSUVIJT-UHFFFAOYSA-N 456.528 1.561 0 40 JDAB CCOC(=O)[C@@H]1CCCN(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)C1 22287075 RQXVJJUITPRIBA-QGZVFWFLSA-N 464.588 1.852 0 40 JDAB Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c(C)c1 22409201 ATXONHJCLQSPBJ-UHFFFAOYSA-N 450.543 1.704 0 40 JDAB COc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)cc1S(=O)(=O)N1CCOCC1 22994789 PJLVSMSSYAMXTL-UHFFFAOYSA-N 476.555 1.129 0 40 JDAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)cc1 32579359 IZCNVUOAPWIAIE-UHFFFAOYSA-N 463.541 1.781 0 40 JDAB C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1ccc2c(c1)OCCO2 32776444 PGWGHNJAWVKGAZ-QWHCGFSZSA-N 452.558 1.683 0 40 JDAB COC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1[N+](=O)[O-] 35339595 OIZGQZZPGDXZHD-JYRVWZFOSA-N 459.367 1.619 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)occ(CN4CCSCC4)c3=O)CC2)cc1 101374752 ZLESIPINRZJYFI-UHFFFAOYSA-N 495.623 1.409 0 40 JDAB CC(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 224423240 AEZGXSQTPBQWPR-UHFFFAOYSA-N 489.601 1.028 0 40 JDAB CC1(C(=O)N2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)CCN(c2ncccn2)CC1 257273149 NFLKIWVZKBERNH-SANMLTNESA-N 464.614 1.869 0 40 JDAB Cc1sc2ncnc(NCCC(=O)N3CC[C@H](n4cc(C)c(=O)nc4O)[C@@](C)(O)C3)c2c1C 257282119 OSJYXQRYBGXCHD-NYHFZMIOSA-N 472.571 1.905 0 40 JDAB CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O 260725560 YBHFIFSCDFQQGQ-OAQYLSRUSA-N 496.029 1.670 0 40 JDAB CCN1CC(=O)N[C@@H](C(C)C)COc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CCC1=O 643579433 YLVHXJGRAISCFT-VQTJNVASSA-N 472.586 1.473 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 3331063 PKOWIJQHCJJCOL-UHFFFAOYSA-N 481.571 1.757 0 40 JDAB CC(C)(C)c1nnc2sc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)nn2c1=O 8882864 SMGCBMDNDNQVOY-CYBMUJFWSA-N 485.657 1.894 0 40 JDAB O=S(=O)(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc2c(c1)OCCO2 9218397 GUVWRTDZXPVSBA-UHFFFAOYSA-N 461.540 1.932 0 40 JDAB CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9957501 QLQYYKQHFXXCJR-HXUWFJFHSA-N 486.550 1.825 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 10127360 IZKJEIBYWZIIJU-SNVBAGLBSA-N 462.347 1.402 0 40 JDAB Cc1ccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10274156 UPWJEXQBLZOHBU-GOSISDBHSA-N 455.559 1.871 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13302403 VWCVUHYRRHONCE-WXRGLTTHSA-N 485.873 1.153 0 40 JDAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)N1CCOCC1 14112774 IHTJKQNCLPWZKW-BWKNWUBXSA-N 486.638 1.571 0 40 JDAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 14245105 RLWPIYAZFZZMRN-KONPQCLYSA-N 468.572 1.999 0 40 JDAB Cc1sc2nc(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)n(C)c(=O)c2c1C 19317675 PEAVWJXKYLSCRC-AWEZNQCLSA-N 470.642 1.035 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2cccs2)CC1 23844473 KYOJIAVAKBYHAO-UHFFFAOYSA-N 451.570 1.532 0 40 JDAB COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCC(CN2C(=O)c3ccccc3C2=O)CC1 40146985 YVHRQBAEYSZJBG-UHFFFAOYSA-N 457.508 1.491 0 40 JDAB Cn1c(-c2ccccc2)cn(CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1=S 48276624 BBRRELWZAMYWJF-QGZVFWFLSA-N 470.642 1.315 0 40 JDAB C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773727 YDPLLWIBBYPMMV-KNQAVFIVSA-N 476.581 1.172 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCCN(CC)C3)CC2)cc1OCC 58155731 OPHDRGGHXYJMRU-SFHVURJKSA-N 468.620 1.984 0 40 JDAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 78478027 ORJOELOHTACMMU-OAQYLSRUSA-N 470.595 1.407 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)NCc3ccccn3)C2)cc1 95471238 ZGLGOUHKTRUGCV-SJORKVTESA-N 460.556 1.312 0 40 JDAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 95948495 QYQJNRQXYOPUDI-OAHLLOKOSA-N 456.524 1.187 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 105377508 RBPAMSGCBPOMDZ-GTAJFYDPSA-N 455.898 1.650 0 40 JDAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]23)ccc1O 169702451 OVDSQHZLEDMWIU-BBAWBWGSSA-N 488.543 1.709 0 40 JDAB CC(C)(C)OC[C@H](O)CN1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 239808017 KEPYEVLMQPDNHZ-GOSISDBHSA-N 453.539 1.756 0 40 JDAB COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)c3c(C)noc3C)CC2)cc1 585106530 WPAYZQDYWYFLDU-UHFFFAOYSA-N 465.510 1.644 0 40 JDAB CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1CCN(CCN(C)C)CC1)C2 643575434 JLEIKAVKEPIOBS-UHFFFAOYSA-N 489.661 1.272 0 40 JDAB CN(C)CCCNC(=O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 1889148838 ICCWCYPDYFJRMB-UHFFFAOYSA-N 451.571 1.121 0 40 JDAB O=C(COCCO)Oc1ccc(-c2coc3cc(OC(=O)COCCO)ccc3c2=O)cc1 2060990606 GEJSRDFESYBNEA-UHFFFAOYSA-N 458.419 1.289 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 2726418 KNAILJXPAJSXCO-UHFFFAOYSA-N 451.570 1.481 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 3586473 MXGIIUQWPTTXDL-UHFFFAOYSA-N 469.929 1.584 0 40 JDAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 8860908 HXORHONTPMLPJJ-UHFFFAOYSA-N 475.567 1.939 0 40 JDAB COc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1 8923125 DSOKUKNBMIOQGZ-UHFFFAOYSA-N 458.496 1.942 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 9216721 MEBAUVLMDDLFKC-YKSBVNFPSA-N 469.563 1.978 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc2c(c1)OCCO2 9244897 QFXLNYVDLONGQD-UHFFFAOYSA-N 480.470 1.413 0 40 JDAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)/C=C/c2ccccc2)cc1 9315999 JJNHUYZKMDOMEI-FNDVETGQSA-N 451.526 1.429 0 40 JDAB CC(C)CN(C(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9466619 NVAWASFEMMTIFR-JYJNAYRXSA-N 459.547 1.104 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 9530513 JJBLFBXZRWWJMN-OALUTQOASA-N 498.540 1.031 0 40 JDAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnnn2C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 9546804 AZRQQZUVQDCMHZ-WBVHZDCISA-N 496.615 1.301 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1C 9600464 LGTFGIYQYUSQPS-FQEVSTJZSA-N 461.540 1.092 0 40 JDAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 10283036 VGUSTDZUBZDBHY-UHFFFAOYSA-N 460.600 1.962 0 40 JDAB COc1ccc([C@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)N(C)C)cc1 11997947 WWPGDNVNSACDJP-SFHVURJKSA-N 497.595 1.352 0 40 JDAB CN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCCOc2ccccc2F)C1=O 12409170 QJPAKOXJWCQMIM-UHFFFAOYSA-N 451.476 1.932 0 40 JDAB CCCCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12921106 NOALDGKYUJNSFS-MWTRTKDXSA-N 471.583 1.754 0 40 JDAB COc1ccc(/C=C/C(=O)N2CCN(Cc3ccco3)CC2)cc1S(=O)(=O)N1CCOCC1 12932254 PNIIXHLQIJQSCL-FNORWQNLSA-N 475.567 1.667 0 40 JDAB O=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1)NC1CC1 14253954 TYNMTVZQNAQXIG-UHFFFAOYSA-N 469.007 1.164 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1 15316269 FODRFYIRRSXOFL-KNQAVFIVSA-N 496.655 1.946 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2=O)cc1 15940484 UJYLYDJTRWLOFW-QHCPKHFHSA-N 488.541 1.434 0 40 JDAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(C(N)=O)CC2)s1 17316747 CTFHVKDTRORMLG-UHFFFAOYSA-N 457.599 1.780 0 40 JDAB O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19797387 JFNVCNBZXDGWQM-UHFFFAOYSA-N 457.508 1.440 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1cccc(Cl)c1 20803182 PYXYEMQJRNTWSR-SFHVURJKSA-N 487.944 1.047 0 40 JDAB CCNS(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 21467023 JBYRIRVSWRMDCE-GOSISDBHSA-N 494.591 1.670 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@H](c2cccc(OC)c2)N2CCCC2)c1 22619064 RDNMTIFEYSBDAP-JOCHJYFZSA-N 490.626 1.841 0 40 JDAB CN1CCN([C@@H](CNc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c2cccs2)CC1 22924976 NTZGCLDGUFHMHP-KRWDZBQOSA-N 457.643 1.956 0 40 JDAB O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1 28218615 VMAUHZVUAGFRCQ-UHFFFAOYSA-N 488.980 1.552 0 40 JDAB Cc1cc2c(cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N3CCCC3)c1)n(C)c(=O)n2C 30953002 OSGASFCTDYKDJE-UHFFFAOYSA-N 464.569 1.771 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 32776526 DJDOTTNNUJUFLR-LZLYRXPVSA-N 451.545 1.508 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 35361670 WJYSNENPCDBPQW-UHFFFAOYSA-N 486.959 1.785 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NC[C@@H]3CCCO3)CC2)cc1 101487866 ULEJUFXJLASIHC-GNBUJSLZSA-N 481.615 1.580 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 105379200 JJMPDQAERXSDPT-CESAQTRVSA-N 463.490 1.279 0 40 JDAB Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)CN2S(C)(=O)=O 224573296 VJZVYWDWDLBSAG-JOCHJYFZSA-N 459.568 1.671 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(=O)NC3CCCC3)cc2)cc1 622011731 NPQIJOWBDGBOGY-UHFFFAOYSA-N 472.567 1.912 0 40 JDAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C 922309 WQRKHBUVYJBALN-INIZCTEOSA-N 479.628 1.996 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)N(C)C)cc1N(C)S(=O)(=O)c1ccccc1 8754044 YUBLLWXOICPUIZ-UHFFFAOYSA-N 455.558 1.277 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)c1 9577807 DNJBFVPOVALRNU-HXUWFJFHSA-N 463.531 1.612 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 9662268 SFYDTNGNXNQXCL-UHFFFAOYSA-N 487.578 1.522 0 40 JDAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)CCc3cccs3)CC2)c1C(=O)O 9723066 ONKKSTGZVLWLDH-UHFFFAOYSA-N 472.566 1.980 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C[C@H]4CCS(=O)(=O)C4)n3C)ccc21 9885131 AHJRXJCHHXFXNT-CQSZACIVSA-N 498.652 1.480 0 40 JDAB CS(=O)(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3=O)CC2)cc1 9906774 NSHOKRLOWSTSBX-SFHVURJKSA-N 457.508 1.273 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 9949417 RTWJOOUZFBNWJB-JOCHJYFZSA-N 478.571 1.919 0 40 JDAB CCCc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)[nH]n1 12559413 SXUGQQXCPMNYFL-UHFFFAOYSA-N 494.570 1.966 0 40 JDAB COc1cc(CNC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)ccn1 12585984 JMDNZRTYWIRZAM-NRFANRHFSA-N 490.582 1.182 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCOCC1 12865692 XJKFTZDOEXPWQK-IBGZPJMESA-N 486.550 1.118 0 40 JDAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12908509 BDZSPUOSOVGNKU-FQEVSTJZSA-N 495.561 1.223 0 40 JDAB COc1ccc(CN(C(=O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)C2CC2)cc1 12998526 MWCSHVJGVAOFSN-UHFFFAOYSA-N 462.572 1.798 0 40 JDAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O 13117711 IQDXIZZDKGZZMA-HSZRJFAPSA-N 474.583 1.119 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)c1 14083541 IVUDQJHXBSVPHV-UHFFFAOYSA-N 476.555 1.576 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 14129203 SEIAKIWMOGUFMB-UHFFFAOYSA-N 487.607 1.499 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15969281 LBZLJRWYPPFZMI-FKRWJQPVSA-N 490.516 1.218 0 40 JDAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)Nc2ccnn2C2CCCC2)CC1 17523754 KLTVLZGIMKOWAO-UHFFFAOYSA-N 450.565 1.938 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1 21582238 PXTCJTKLNMMMCZ-OFNKIYASSA-N 499.589 1.191 0 40 JDAB CCN1CCN(S(=O)(=O)c2cccc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)c2)CC1 29806980 UNKANOLHWYOAAJ-UHFFFAOYSA-N 485.566 1.045 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CCN([C@H](C)C(=O)NC3CC3)CC2)ccc1C 40024824 LXSRNRFEOCRVAA-MOPGFXCFSA-N 493.674 1.637 0 40 JDAB COc1ccc([C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)c(OC)c1OC 40050059 ZMYXAAPAKURUQL-MRXNPFEDSA-N 463.921 1.416 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)N[C@@H](C(=O)N(C)C)C(C)C)CC2)cc1 40151608 YGGZVLQACAJLPJ-LJQANCHMSA-N 467.592 1.210 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O 96306547 ZLQZGSRQLMOSFO-UHFFFAOYSA-N 472.549 1.639 0 40 JDAB COc1cccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)c1 101312774 AOMGZRKCKKEDHD-RXVVDRJESA-N 451.479 1.311 0 40 JDAB COc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1 222915892 HZEAEUAACYCIPP-UHFFFAOYSA-N 495.623 1.887 0 40 JDAB Cc1ccc(CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)S(C)(=O)=O)cc1 223081856 MGBPCHPUTGDPOD-UHFFFAOYSA-N 465.597 1.290 0 40 JDAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-n1cnnc1 223131155 ZUQPEWONOZRJGF-RTWAWAEBSA-N 452.588 1.708 0 40 JDAB NC(=O)CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257203930 ASGCNAPCLMVHPO-ZLSIYFNSSA-N 470.545 1.279 0 40 JDAB CCn1cc(CN2CCC3(CCCC[C@H]4CN(C(C)=O)CC[C@H]4NC(=O)CNC3=O)CC2)cn1 257285872 PJGVOTVOFWBLQJ-FCHUYYIVSA-N 472.634 1.529 0 40 JDAB Cc1cc(OCC(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)c2ccccc2n1 257315535 VBWILFVBSDFQEG-UNMCSNQZSA-N 477.583 1.372 0 40 JDAB Cc1ccc(OC[C@@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)O)nc3c2c(=O)[nH]c(=O)n3C)cc1 2449739 KLWVTIAGALPKIH-HKUYNNGSSA-N 493.520 1.279 0 40 JDAB CC(C)C(=O)OCN(C)c1nc(N(C)COC(=O)C(C)C)nc(N(C)COC(=O)C(C)C)n1 5882759 ZSXOANIPCHTAHO-UHFFFAOYSA-N 468.555 1.650 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6281095 GFRARNFAUFVDGH-KRWDZBQOSA-N 472.527 1.267 0 40 JDAB COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCOCC1 8966132 MTGATTOJAZVHCV-UHFFFAOYSA-N 481.600 1.765 0 40 JDAB Cc1ccc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3ccc(C)cc3O)CC2)c(O)c1 9021832 YAFGXTMBQYAQAC-UHFFFAOYSA-N 470.478 1.399 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9257201 YUNWNGOVGZZNBU-NRFANRHFSA-N 471.535 1.486 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2CS[C@@](C)(C(=O)NCc3ccc(OC)cc3)N2C(=O)CO)cc1 9307570 LSMHLOXPVFVJQQ-RDPSFJRHSA-N 487.578 1.289 0 40 JDAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)cc1 9388162 RYKLYOGZKVHKGR-LPMFXHHGSA-N 452.504 1.986 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9426580 TXDAINVGDQFSKT-GOSISDBHSA-N 475.542 1.876 0 40 JDAB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCCCC2)CC1 9492677 KEGIGKIRLREGDI-UHFFFAOYSA-N 450.605 1.978 0 40 JDAB CCOC(=O)CC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 9517521 SRXNOFWUIBEWLB-UHFFFAOYSA-N 462.915 1.962 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)c(C)c1 9577033 QXLQWFWVIUPOII-NRFANRHFSA-N 473.595 1.824 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9600373 NGALVCQKYQQQKW-FQEVSTJZSA-N 475.567 1.400 0 40 JDAB COc1ccc(C(=O)NC(=O)COC(=O)CNS(=O)(=O)c2cccc(Br)c2)cc1 9883990 JXEOBMIFIUTJNY-UHFFFAOYSA-N 485.312 1.236 0 40 JDAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C(=O)NC1CC1 10070764 GNNYHXOJPQPHLH-AWEZNQCLSA-N 452.529 1.459 0 40 JDAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 10350253 RSDSGKXSLPVNDE-DLBZAZTESA-N 479.628 1.538 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COC(=O)CCn2nc(C)cc2C)c(=O)[nH]c1=O 11594105 BPVJTKCMMUXKPK-UHFFFAOYSA-N 496.568 1.899 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140265 STIFAMGTXYSTCY-IBGZPJMESA-N 483.493 1.143 0 40 JDAB Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(CC(=O)NCc3ccccc3Cl)c(=O)n(C)c2n1 12445453 HLQOJGPULZXGCL-UHFFFAOYSA-N 483.956 2.000 0 40 JDAB COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(c4ccccc4OC)CC3)[C@H]2O)cc1 12483859 WDVPGVIIJVALKW-UUFXTFJOSA-N 455.555 1.469 0 40 JDAB biogenic,in-vitro COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)n2N)cc1 12540121 KSWHJOXGGXMWPA-UHFFFAOYSA-N 476.584 1.957 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1OC 13096221 BPMVEZDFIMIVFF-AOMKIAJQSA-N 481.571 1.143 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1 13138893 IPOFGFMVZUDILC-YOEHRIQHSA-N 494.909 1.221 0 40 JDAB NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968248 FOXOTUJWTVHLJC-SAQZZPNQSA-N 452.898 1.179 0 40 JDAB biogenic C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NCc1ccc2c(c1)OCO2 17179647 HTHQXGLRQNARRJ-HNNXBMFYSA-N 478.596 1.543 0 40 JDAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20174397 BFPWINCSWVGXJA-UHFFFAOYSA-N 457.508 1.575 0 40 JDAB C[C@@H]1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CCO1 25807448 CGJVUYKGUHZTIO-CYBMUJFWSA-N 469.913 1.912 0 40 JDAB CN(C)C(=O)CN1CCN(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)CC1 35279374 TXNSEFQAKLVMGW-UHFFFAOYSA-N 471.631 1.188 0 40 JDAB O=C(O)CCn1cc([C@@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21 36365457 CGIDWRLEKBXLTF-YWZLYKJASA-N 467.519 1.186 0 40 JDAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 36395663 OUUHWWGGPVBKSG-NRFANRHFSA-N 495.548 1.789 0 40 JDAB CCN(C(=O)CN1CCN(c2ccccc2F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 59830253 HDXAWDGUUJWPOQ-UHFFFAOYSA-N 480.544 1.481 0 40 JDAB CN1C(=O)N(C)C(=O)C(Cc2ccsc2)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 61991209 YNVVPCSYJMWAJB-SJORKVTESA-N 454.552 1.608 0 40 JDAB biogenic CCOC(=O)[C@H]1CCCN(C(=O)Cn2nc3n(CC(C)C)c(=O)c4sccc4n3c2=O)C1 65305269 PXOBKFFHLBBADF-AWEZNQCLSA-N 461.544 1.330 0 40 JDAB CC1CCN(c2nc(NCCN3CCOCC3)nc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2)CC1 100151322 ZTUAZIKOVUIMGX-SFTDATJTSA-N 494.644 1.637 0 40 JDAB COc1ccc(CCNC(=O)CCC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC 100791247 YLPJBIIAJUXMIW-OALUTQOASA-N 453.539 1.950 0 40 JDAB biogenic NC(=O)COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O 256055397 FMAVWRLTCMVPMF-ZSOIEALJSA-N 458.297 1.387 0 40 JDAB COCCNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1 408776671 PYGXDWAKFHZZES-UHFFFAOYSA-N 458.540 1.442 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1cccnc1)C2 514287430 BKBKFJXBQXARJW-LPVXIZACSA-N 480.565 1.262 0 40 JDAB O=C(NC[C@@H](O)COc1ccc(I)cc1)c1cc2n(n1)CCC[C@@H]2O 1631344116 LVALSMRILFCZHR-WBMJQRKESA-N 457.268 1.485 0 40 JDAB Cc1cc(C)n(CCOc2ccc(CN3C[C@@H](O)[C@](O)(CNC(=O)c4cscn4)C3)cc2)n1 2037921690 KOHGPABOQGRMFT-GGAORHGYSA-N 471.583 1.373 0 40 JDAB CCOC(=O)c1c(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)sc2c1CCCC2 1100615 CAABJKDIUAMHSM-UHFFFAOYSA-N 479.946 1.843 0 40 JDAB C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3445433 HGZQLRJCEBZCFS-HNNXBMFYSA-N 474.568 1.803 0 40 JDAB CSCC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 3838893 NEUJQTPQIDKMMD-ZCNNSNEGSA-N 489.642 1.164 0 40 JDAB biogenic,in-vitro O=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12 4147841 RUCPKTFGMQMKFW-UWHLTILDSA-N 480.529 1.990 0 40 JDAB biogenic,in-vitro CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)CC(C)(C)CC(=O)O)CO[C@H]23)cc1 4147904 UJJKLUXHTDVRIF-XAMWDVODSA-N 458.519 1.121 0 40 JDAB biogenic,in-vitro CSCC[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 8749145 GWFJVWJNRSVJDT-AWEZNQCLSA-N 468.523 1.328 0 40 JDAB CCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8773167 PUYQLOANGFEUEN-UHFFFAOYSA-N 451.512 1.355 0 40 JDAB CC1(C)CCc2c(cc(OCC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c3c4c(c(=O)oc23)CCC4)O1 9183771 QEUGHRIWDTUCMT-HOTGVXAUSA-N 477.535 1.038 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)NC[C@H]1COc3ccccc3O1)c(=O)n2Cc1ccccc1 9314743 OUDJUKUGVFGGFV-SFHVURJKSA-N 475.505 1.384 0 40 JDAB CCn1cc(C(=O)N[C@@H](C)C(=O)NCCc2ccc(O)cc2)c(=O)c2cc3c(cc21)OCO3 9340683 NORWQYFKKBYNNO-AWEZNQCLSA-N 451.479 1.933 0 40 JDAB O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9449576 JSQDQSGNQBSZFL-UHFFFAOYSA-N 476.580 1.929 0 40 JDAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1 9526199 DOXRHFZUAXNHAT-UHFFFAOYSA-N 458.519 1.918 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 9828840 STKWHDJIPPEDCR-JOCHJYFZSA-N 469.586 1.098 0 40 JDAB O=C([C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCC1 9873358 FLPJGMXCCAWUAZ-QHCPKHFHSA-N 482.533 1.933 0 40 JDAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 9876819 YHRRXBIGYBABHI-YCRPNKLZSA-N 469.510 1.690 0 40 JDAB CN1CCN(n2c3c(c(SCC(=O)Nc4ccc5c(c4)OCCO5)nc2=O)CCCC3)CC1 10255165 LIYSRZVKNWAOPC-UHFFFAOYSA-N 471.583 1.508 0 40 JDAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)cc1 11747820 BNBPVELJELHAOU-BHMZLHOFSA-N 468.506 1.886 0 40 JDAB O=C(COc1ccc(Cl)cc1)NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1 12163155 CDWZSRIBQAXWIR-UHFFFAOYSA-N 452.964 1.772 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)C1=O 14235111 WWKQLWBRDWESEB-WZONZLPQSA-N 486.550 1.646 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@H]([C@@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15959169 JJMPDQAERXSDPT-BMRBBKCXSA-N 463.490 1.279 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](C(C)C)N3CCOCC3)CC2)cc1 26302223 JGQXPRWIMFVCKG-HXUWFJFHSA-N 454.593 1.068 0 40 JDAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 30972020 HALJPZPZISCXRN-OAQYLSRUSA-N 465.478 1.953 0 40 JDAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 36386967 MVDMMNWRWXBAPC-UHFFFAOYSA-N 463.538 1.548 0 40 JDAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1 39988394 FRFMOXPRCFPLGH-IFMALSPDSA-N 486.631 1.597 0 40 JDAB O=C1CN(c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2Cl)CCN1 84350227 YKOMZYRZBUHVGS-QOKNQOGYSA-N 451.980 1.941 0 40 JDAB CCOC(=O)CNC(=O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 100393462 BZFQPXQZBYDBBG-PAFDHOCESA-N 468.550 1.595 0 40 JDAB biogenic,in-vitro CCOc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1OCC(=O)O 106710840 OGFDJECULZHSIW-GDNBJRDFSA-N 450.469 1.444 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222796145 LRLIWDYSHYDCQJ-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 408616091 VRMYJJYPWGMRQM-FQEVSTJZSA-N 450.539 1.736 0 40 JDAB O=C(Cn1nnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2622842 SADUSGOESIOPCO-UHFFFAOYSA-N 463.519 1.478 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1 3314056 SIBAAZQBANRSDF-UHFFFAOYSA-N 458.496 1.749 0 40 JDAB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1Cc1ccc(S(N)(=O)=O)cc1 3322006 SXTAAMMNVWLTBS-OAHLLOKOSA-N 480.550 1.771 0 40 JDAB CN(C)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6198511 WOVQMECBTWZXLL-UHFFFAOYSA-N 489.642 1.607 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)n(C)c1=O 8719893 AMGSFBWYSZYJDW-UHFFFAOYSA-N 450.430 1.464 0 40 JDAB Cc1c(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 8882965 GMNHYHAQUZNLSU-UHFFFAOYSA-N 473.489 1.885 0 40 JDAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)CC2=O)cc1OC 9561865 RYJWMBLKOHYTAX-QGZVFWFLSA-N 482.489 1.852 0 40 JDAB COc1ccccc1N(CC(=O)N(C)[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1 9592531 HQJGNXRNZSWLFC-AWEZNQCLSA-N 458.583 1.598 0 40 JDAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O 9666465 OTINSCBZEGEBAK-CVDCTZTESA-N 455.536 1.785 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCc1ccc3c(c1)OCCO3)n2C 9725134 GUYDJDOAFWEZLE-UHFFFAOYSA-N 472.567 1.886 0 40 JDAB COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(c4ccccc4)CC3)[C@H]2O)cc1 12489767 WKXWNMJUAVJOQT-FWKCKQQBSA-N 454.527 1.492 0 40 JDAB biogenic,in-vitro O=C(Nc1ccccc1I)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12879288 ZXOSSYFFKKIDNE-JTQLQIEISA-N 461.281 1.395 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 12885965 JQESAXREDTUXNX-OQGNEYSTSA-N 491.500 1.763 0 40 JDAB biogenic Cn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNCCCN4CCOCC4)cc3)ccc21 16363912 LQRLJWHGQWPENL-DEOSSOPVSA-N 454.571 1.801 0 40 JDAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20032732 BFNGAJVCMQPKNP-UHFFFAOYSA-N 483.612 1.627 0 40 JDAB COc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC 21943938 SAULYKMUDHSKEL-ZRDIBKRKSA-N 494.504 1.404 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCOCC3)nc2)cc1OC 22189084 HLNTVHNRSKUALT-UHFFFAOYSA-N 450.517 1.243 0 40 JDAB O=C([C@H]1CSCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCOCC1 25041726 QPZUHMDHJQERIJ-LJQANCHMSA-N 456.568 1.887 0 40 JDAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(C)c1 25405426 BCURSQJRANHBBQ-QFIPXVFZSA-N 480.565 1.651 0 40 JDAB Cc1ccsc1CC1(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N(C)C(=O)N(C)C1=O 61991169 VDRWUKBGVSLWJU-SJORKVTESA-N 468.579 1.917 0 40 JDAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 224462324 PSNIAESYHMFNLA-KRWDZBQOSA-N 475.567 1.923 0 40 JDAB CC(=O)N[C@@]12CN(C(=O)c3ccnc(N4CCOCC4)c3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257306778 SVVGZQGZYRBDNT-NOOIUNMQSA-N 463.582 1.942 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2cc(OC)cc(OC)c2)C1 408651852 FJMKLQDZCHLNOM-MRXNPFEDSA-N 485.493 1.778 0 40 JDAB Cc1nc(S(=O)(=O)N2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cn1C 1549166904 KGTSOCNNQHKZTC-NRFANRHFSA-N 487.626 1.988 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccco1 1808910 CXHCHCMYVUBLIC-QGZVFWFLSA-N 454.748 1.912 0 40 JDAB CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)N3CC[C@H](NC(C)=O)C3)[C@H](O)CC[C@@H]2[C@]1(C)CO 4236701 XBUOPSRCSMOVAD-SHNLOOGUSA-N 481.634 1.804 0 40 JDAB biogenic,in-vitro COC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(OC)cc3[nH]c2=O)c1 6282763 PRVCSUMTLZPXGM-UHFFFAOYSA-N 460.508 1.897 0 40 JDAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 6905041 GFILMDCEEZLYFX-KRWDZBQOSA-N 463.535 1.852 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8834010 DWFUJLNDNATWOD-QMCAAQAGSA-N 466.439 1.351 0 40 JDAB biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 8992145 BZDCIORLSHSHTB-OALUTQOASA-N 468.514 1.022 0 40 JDAB CCOC(=O)c1c(C)oc2nc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)nc(N)c12 9131019 GTOOLPUCCMTQRR-UHFFFAOYSA-N 461.500 1.285 0 40 JDAB O=C(Cn1nnc(-c2ccccc2)n1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9139748 VVQOCPVHBMNWGI-UHFFFAOYSA-N 497.581 1.600 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577839 AYIDSXRNQHRTQT-FQEVSTJZSA-N 479.986 1.942 0 40 JDAB CCOC(=O)N1CCN(C(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 9860547 NDZHZRXFTONPSB-SJORKVTESA-N 466.585 1.210 0 40 JDAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(=O)n(Cc2ccccc2)n1 9910823 RPUWEMFBZXUZSD-UHFFFAOYSA-N 461.522 1.839 0 40 JDAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(N4CCCS4(=O)=O)c3)cc2)C1=O 11904029 XOFVBFBGAOPWRZ-CQSZACIVSA-N 499.592 1.340 0 40 JDAB COc1cccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)c1 12436431 BDWFTRBKZOELFS-UHFFFAOYSA-N 458.521 1.611 0 40 JDAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc2c1OCCO2 12675897 BUMOPRXTFVIXKC-UHFFFAOYSA-N 490.534 1.774 0 40 JDAB CN(C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)[C@H]1CCS(=O)(=O)C1 13016086 SQWAOTJMAVMUHB-HNNXBMFYSA-N 493.538 1.727 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1CC 13039306 ILXUJXWPRBQVJZ-AWEZNQCLSA-N 473.935 1.460 0 40 JDAB CC[C@@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502891 QZUNIGIMRIRUKK-MJGOQNOKSA-N 453.605 1.974 0 40 JDAB Cc1sc2ncn(CCC(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c(=O)c2c1C 14196688 JUQXOVBKFGXQPV-UHFFFAOYSA-N 484.607 1.879 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959935 BWMVPJNRGUQRFV-IRVKQMLVSA-N 483.908 1.679 0 40 JDAB CS(=O)(=O)N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccc(Cl)cc21 20109061 CTYDQOHZMKUMFL-LJQANCHMSA-N 499.998 1.400 0 40 JDAB O=C(OCC(=O)N1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 20897675 XCGQTGRXMRSPKF-UHFFFAOYSA-N 479.555 1.004 0 40 JDAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 21131219 FDNBFQQDCVKWRW-CABCVRRESA-N 477.514 1.999 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 21760491 JXRVKERIUUYAGY-UHFFFAOYSA-N 489.575 1.595 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cnn(C)c1C 22704389 PBGQALDVRZQFOH-ACEGTKJHSA-N 468.535 1.467 0 40 JDAB O=C(COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)NC[C@H]1COc2ccccc2O1 23220846 OTMGSPYKDONPBJ-SFHVURJKSA-N 451.479 1.903 0 40 JDAB O=S(=O)(c1ccc(N2CCN(C[C@@H](O)c3ccc(F)cc3)CC2)nc1)N1CCOCC1 25306723 WYZDPNXXCOELFR-HXUWFJFHSA-N 450.536 1.097 0 40 JDAB CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C 35982613 PFOLLRNADZZWEX-ZKRAEAORSA-N 465.528 1.296 0 40 JDAB O=C(Nc1cccnc1-n1cncn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 57991218 KPLVEJMVXHPAGA-UHFFFAOYSA-N 470.511 1.473 0 40 JDAB CC1=NN(CCN2CCN(c3cccc(Cl)c3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 61971805 TWCZOSKTKZWMCQ-MRXNPFEDSA-N 484.992 1.666 0 40 JDAB COc1cccc(C(=O)N2CC[C@H]3NC(=O)CNC(=O)C4(C/C=C/C[C@H]3C2)CCN(C(C)=O)CC4)c1 257234797 GVCWIIMRGOMKBY-KPJYPUMDSA-N 496.608 1.737 0 40 JDAB CCn1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)c(C(=O)NCc2ccco2)n1 2806568 OHLLCOUKIXZSSF-OAHLLOKOSA-N 489.558 1.199 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)sc(C)c1C 3502209 SRCWLJVFCKAZBR-UHFFFAOYSA-N 459.480 1.727 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccncc2)(C(F)(F)F)C(=O)N3)cc1 3641215 SDMWHGQJGWFDLQ-LJQANCHMSA-N 461.356 1.069 0 40 JDAB CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cccn3C)[C@@H]2C(=O)N2CCC[C@@H]2C(N)=O)c1 4200936 ZWEJZGFNUMMBBG-NSHGMRRFSA-N 498.609 1.628 0 40 JDAB biogenic,in-vitro CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 4374068 GXQYSJKMZXMBCF-XMSQKQJNSA-N 477.583 1.907 0 40 JDAB Cc1ccc(N2C[C@@H](NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1C 8601615 LTHLMQIYNOBKME-IBGZPJMESA-N 457.552 1.860 0 40 JDAB O=C(NCCOC(=O)c1ccccc1C(=O)OCCNC(=O)c1cccnc1)c1cccnc1 8829603 KBZJZMNRAATAPK-UHFFFAOYSA-N 462.462 1.650 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O 9223431 VIYHKHLIYBTZFJ-UHFFFAOYSA-N 490.524 1.750 0 40 JDAB CCn1cc(C(=O)N[C@@H](C)C(=O)N[C@H](CO)Cc2ccccc2)c(=O)c2cc3c(cc21)OCO3 9435839 GUTWVNVGJXQLRT-RDJZCZTQSA-N 465.506 1.588 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 9441955 POANDVFKXRFYDB-CQSZACIVSA-N 482.536 1.333 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)c1ccc(Br)cc1 9494200 NVVYWVJZUILGEN-BXUZGUMPSA-N 471.329 1.729 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1C 9499906 XVOSMWIVAHBBAM-UHFFFAOYSA-N 476.599 1.781 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(NS(C)(=O)=O)CC1 10043182 GMYSMJJXAPOOPE-INIZCTEOSA-N 472.633 1.202 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C(C)C)CC2)cc1 12765171 LICCRWFZFPWTKB-UHFFFAOYSA-N 452.562 1.082 0 40 JDAB O=C(NC[C@H](c1cccs1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12783547 MQHZEBMJTDSQNM-GOSISDBHSA-N 482.603 1.977 0 40 JDAB COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C 12877012 LPMYZULMHBISPK-FPOVZHCZSA-N 478.659 1.771 0 40 JDAB biogenic CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 13008830 VZVWFMJMKZHCIR-UHFFFAOYSA-N 457.508 1.829 0 40 JDAB CC(C)CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 13114872 CQJOHBFQSMQTFR-NRFANRHFSA-N 466.560 1.393 0 40 JDAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2)C1=O 13732247 BKIGTOFTIBXXKJ-UHFFFAOYSA-N 464.569 1.295 0 40 JDAB CCCCN(C(=O)CN1CCN(c2ccc(C(C)=O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 15351074 KZNQJNVHSAAACI-UHFFFAOYSA-N 498.628 1.933 0 40 JDAB CCn1cc(C(=O)N2CCN(CC(=O)NC(C)C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839152 GTZXNPXDEDOXMJ-UHFFFAOYSA-N 450.543 1.441 0 40 JDAB CCN(Cc1cccc(F)c1)C(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21 18470711 CSBXSPKFTAEQGF-UHFFFAOYSA-N 452.284 1.384 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 20465444 AWLTYUXYBQXBAN-CLAROIROSA-N 479.499 1.747 0 40 JDAB biogenic,in-vitro COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20610967 TULIUXKYVWOXJD-QYUDBREXSA-N 468.897 1.145 0 40 JDAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 21936960 IOPOGLAIWJQWGU-AUUYWEPGSA-N 494.639 1.842 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)CC1 22610445 QNXRGNIOZOIQAJ-ZDUSSCGKSA-N 494.430 1.435 0 40 JDAB O=C1C(=O)N(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1Cc1ccccc1 23866352 LXSHGLIDZJNMBF-UHFFFAOYSA-N 474.514 1.471 0 40 JDAB COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)c2cc1OC 24573710 JVIFYSGDDLBALS-UHFFFAOYSA-N 482.493 1.613 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCN([C@@H]4CCS(=O)(=O)C4)CC3)CC2)c1C 24987975 RNMWWIRXEOEJFE-OAQYLSRUSA-N 476.643 1.285 0 40 JDAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)N2CCOCC2)cc1OC 32768360 NULBFSQDNJUNOS-HXUWFJFHSA-N 492.598 1.620 0 40 JDAB CCOc1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1S(=O)(=O)N1CCCC1 32902078 UBKYTRASVWXNHZ-OAHLLOKOSA-N 459.590 1.480 0 40 JDAB C[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)NC(=O)CO2 33119121 IVXBKOWBMMIRSG-ACJLOTCBSA-N 485.518 1.294 0 40 JDAB C[C@H](OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 35287178 NVVARLIDUQYWEH-RIFZZMRRSA-N 484.530 1.129 0 40 JDAB COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689600 OLTKZIRCCSKLLP-XMMPIXPASA-N 492.532 1.390 0 40 JDAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1N(C)S(C)(=O)=O 95116984 VSTAVKFMQKMSDS-UHFFFAOYSA-N 453.586 1.684 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(C(=O)c2ccco2)CC1 104723827 DTXCPCZEBKEDPA-INIZCTEOSA-N 469.560 1.803 0 40 JDAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 222741375 ZXQICXAHLAGYLW-INIZCTEOSA-N 461.540 1.340 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223796539 VVOTXLYKHCAHSP-OAHLLOKOSA-N 479.530 1.874 0 40 JDAB COc1cc(CN[C@@H]2C[C@@H](O)CN(C(=O)OC(C)(C)C)C[C@H]2O)ccc1OCCN1CCOCC1 257272280 NBTVIBRNOWKCGX-NJDAHSKKSA-N 495.617 1.227 0 40 JDAB CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)c1ccc3ncccc3c1)OC[C@H]2n1ccc(O)nc1=O 2037977906 WMRNJDQRMVZJIM-IZBJGVDFSA-N 452.467 1.387 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 1032222 IZSPADOKCWJBKM-GJRWTSMGSA-N 450.241 1.714 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 3356336 VAJAHVQWPOPMEL-XMMPIXPASA-N 482.562 1.303 0 40 JDAB C[C@@H](OC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)C(=O)Nc1ccc(C(N)=O)cc1 8923638 AOXHUNJULYWFIQ-GFCCVEGCSA-N 453.904 1.775 0 40 JDAB CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C(=O)C12CCCCC2 9783484 WKEIZCBEUUNZNK-LICLKQGHSA-N 474.583 1.728 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2cc(CO)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 12364544 XBMWOIYVVHTYGQ-OOYIDZMOSA-N 477.466 1.389 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NN1C(=O)N[C@@](C)(CCc3ccccc3)C1=O)C2=O 13117226 VPOZOUVNZBQIMD-AIYSXCBHSA-N 455.515 1.462 0 40 JDAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1)NC[C@@H]1CCCO1 13503151 QIEYQRJRXKOWKM-SFHVURJKSA-N 467.494 1.572 0 40 JDAB CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1 13684150 VEQGJNBULMMEST-UHFFFAOYSA-N 473.573 1.288 0 40 JDAB COc1ccc(OCCCN2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 14200425 XVYHHJLPCSKORC-UHFFFAOYSA-N 469.585 1.118 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC4)nc(N)c32)cc(C(=O)OC)c1 19974113 QJTHWTJDFKCRNN-CQSZACIVSA-N 468.470 1.297 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)CC1 20032677 SASUWAXWMIDNHC-UHFFFAOYSA-N 481.596 1.450 0 40 JDAB COc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22229252 XDJVCXJXUDXYOD-UHFFFAOYSA-N 481.958 1.667 0 40 JDAB CNS(=O)(=O)Cc1ccccc1CNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C 23354498 UKEYBAAPQMDZPT-UHFFFAOYSA-N 470.477 1.668 0 40 JDAB CCNC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)CC1 25122039 UTELMENSFNWNBC-UHFFFAOYSA-N 467.588 1.479 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1 31772818 HLOZLKQPVNGYNA-IBGZPJMESA-N 455.579 1.394 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N[C@H]1CCN(Cc2ccccc2)C1 36477429 VJNCTBUNWMXNSI-VXKWHMMOSA-N 473.643 1.682 0 40 JDAB CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1cc(F)ccc1OC 39986359 ISKGBLBXHFJYBZ-UHFFFAOYSA-N 493.557 1.918 0 40 JDAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc3cc(OC)ccc3[nH]c2=O)o1 96222630 POUXQUIXDVFNKG-QGZVFWFLSA-N 470.478 1.723 0 40 JDAB biogenic CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(N)C(=O)[C@@H]32)ccc1O 101175863 ZBGVOWQPHBZBJO-XHLIYCIQSA-N 459.549 1.888 0 40 JDAB CS(=O)(=O)NC(=O)CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 143607916 UQZVCDCIMBLVNR-MCOQOZQRSA-N 465.568 1.741 0 40 JDAB O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1)N1CCOCC1 205871217 GZVQKVAATOPUCX-QGOAFFKASA-N 459.524 1.583 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1 575426614 WWMPXAXWPKUBCP-AWEZNQCLSA-N 472.928 1.756 0 40 JDAB C[C@@]1(c2cccc(CNC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c2)NC(=O)NC1=O 1115944204 SKAZQSDPQNXULI-DEOSSOPVSA-N 495.561 1.219 0 40 JDAB CC(=O)N1CCN(C(=O)c2nccs2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615161034 KVKLLEXEWLOGJY-UFYCRDLUSA-N 469.604 1.173 0 40 JDAB COc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1OC 678570 KUUSMZCZHNTWGE-QGZVFWFLSA-N 495.536 1.535 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1 2653434 URTPUJNLFAPXLT-UHFFFAOYSA-N 460.464 1.078 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccs2)c(C)c1 3017160 CYGCRBZPDAGJNB-GOSISDBHSA-N 465.597 1.843 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12 3366121 QILBIEMHKDQQDW-ZDUSSCGKSA-N 460.464 1.698 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 4277873 CCYCEQZURBIWPO-OALUTQOASA-N 479.603 1.105 0 40 JDAB biogenic,in-vitro CCCCn1c(N)c(N(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O 8724792 SCCIHXCZCGRIBP-UHFFFAOYSA-N 477.587 1.679 0 40 JDAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCCN1C(=O)CSC1=O 9127734 LLUMMZOIQCKATD-UHFFFAOYSA-N 458.521 1.942 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)NCc3ccccc3OC)C2)cc1 9134967 BRSHDYNZJFBMHZ-HKUYNNGSSA-N 489.594 1.926 0 40 JDAB CCOc1ccc(N([C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)S(C)(=O)=O)cc1 9193419 SJLKSRCRVLAUDD-SFHVURJKSA-N 495.623 1.773 0 40 JDAB Cc1c(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(=O)oc2cc(O)ccc12 9410580 KICRJMOJLLFTKA-JOCHJYFZSA-N 464.474 1.860 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)NC(=O)NC1CCCC1 9544306 SMIJVRJOMKAYLM-KRWDZBQOSA-N 459.952 1.955 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 9613379 FPRSWVHQVPAMBB-RDTXWAMCSA-N 472.361 1.252 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)/C=C/c2ccc(C)cc2)c(N)n(Cc2ccccc2)c1=O 9634034 LTSNANBVHPAOEZ-OUKQBFOZSA-N 491.500 1.561 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)NC(=O)N[C@H]1CCCC[C@H]1C)c(=O)n2Cc1ccccc1 9634734 HSHRGGSGYIRVGG-MJGOQNOKSA-N 496.568 1.459 0 40 JDAB CCc1nnc(NS(=O)(=O)c2ccc(N3CCCn4c3nc3c4c(=O)[nH]c(=O)n3C)cc2)s1 9713464 UKLGNBJBRRMVKZ-UHFFFAOYSA-N 488.555 1.180 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(=O)[nH]c1=O 9724269 ROMDKIXRAZYMTA-UHFFFAOYSA-N 478.490 1.607 0 40 JDAB Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 10386203 XFCUVXNOJHODHX-CYBMUJFWSA-N 484.340 1.017 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 12080801 MVUFJYQYXDUEOR-GOSISDBHSA-N 496.383 1.537 0 40 JDAB CCN(CC)C(=O)CN(C)CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 12813810 NQXKUSDZOILPLM-UHFFFAOYSA-N 450.605 1.551 0 40 JDAB CCCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nc2ccccc2c1=O 12940948 WIHLRVJTVZIVLM-UHFFFAOYSA-N 457.556 1.880 0 40 JDAB O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16036167 ZXWCLSAYKMJBPG-CVEARBPZSA-N 450.520 1.838 0 40 JDAB biogenic O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 16818595 BVIVRZODKADQOA-UHFFFAOYSA-N 487.607 1.386 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3sccc3C(N)=O)c2)C[C@@H](C)O1 17017846 DHEPYLUTFROWQG-HZSPNIEDSA-N 495.579 1.829 0 40 JDAB O=C1C[C@@H](NCc2ccco2)C(=O)N1c1ccc(N2C(=O)C[C@@H](NCc3ccco3)C2=O)cc1 17995522 XUEJGLJPZLNVGE-WOJBJXKFSA-N 462.462 1.716 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 18356537 AHYUNHWFWJNKIH-STQMWFEESA-N 452.460 1.469 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(S(C)(=O)=O)ccc1C)c(=O)n2Cc1ccccc1 18700774 ZMJCVZXTBTZCFZ-UHFFFAOYSA-N 495.561 1.779 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1 20354954 KLMUJBYJLIRVRP-UHFFFAOYSA-N 454.531 1.330 0 40 JDAB CN(C(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21938007 MTMCPAQXCJGGQJ-GOSISDBHSA-N 455.298 1.257 0 40 JDAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(CCN5CCOCC5)c(C)cn34)n(C)c2=O)c1 22406468 PXMRIBURYRJHPK-UHFFFAOYSA-N 450.543 1.455 0 40 JDAB CCCN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23121280 PDTXPTGKVJZSIG-QGZVFWFLSA-N 453.543 1.701 0 40 JDAB CN1CC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O 32739298 OYZPQBCTDZYSJA-UHFFFAOYSA-N 476.477 1.213 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)NCc3cccnc3-n3ccnc3)CC2)cc1 40121478 AXZJKBOFAAPXKY-UHFFFAOYSA-N 497.581 1.878 0 40 JDAB CN1CCN([C@@H](CNC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2cccs2)CC1 48324741 SACNHRWNTBFGJQ-YADARESESA-N 467.595 1.546 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1)n2C 62580032 BXCVDPULNSQRQT-KRWDZBQOSA-N 489.598 1.421 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)NCc3ccncc3)C2)cc1 95482648 ZWYCJTLUYWPQFV-AEFFLSMTSA-N 460.556 1.312 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)C4CCOCC4)CC3)O2)cc1 96036735 MTPWHGKWGOSMRK-NRFANRHFSA-N 468.554 1.851 0 40 JDAB COc1cccc(CC(=O)N[C@@H]2CCC[C@@H](C(=O)NCc3cc(C)on3)CC(=O)N(C)C2)c1 96113334 AIRKEXWGPAFWGO-RTBURBONSA-N 456.543 1.984 0 40 JDAB biogenic,in-vitro CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 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Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)c(C)c1 3333229 RADSCFSMSPWJAD-UHFFFAOYSA-N 477.546 1.957 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC(=O)Nc2c(C)cccc2C)c1=O 9124923 NITKAPWLCSJCLA-UHFFFAOYSA-N 499.490 1.799 0 40 JDAB CCCCn1c(O)c([C@H]2c3cc(OC)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O 9329728 XRJZRPZEJUOIBO-MRXNPFEDSA-N 484.509 1.987 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(F)ccc21 9726731 ZWTIPKHOHGIJQY-LNVKXUELSA-N 493.538 1.777 0 40 JDAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c2ccccc21 10749748 UJUWWXAFTIMBNP-UHFFFAOYSA-N 456.568 1.973 0 40 JDAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 14066456 CVNVQIYVDCMDRP-INIZCTEOSA-N 466.537 1.566 0 40 JDAB Cc1ccn2cc(C(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)nc2c1 14083443 QBLJTEDVIOPYBD-UHFFFAOYSA-N 457.556 1.896 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16013135 VSKSPZHWNJAIFH-PBWVOLNLSA-N 456.861 1.275 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)NC2(CCC(C)CC2)C1=O 22096209 GXLXHBZPWMURTB-CXJKMVGQSA-N 451.593 1.750 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)sc2c1CCC2 22790105 XSQUEJYBIGMKPU-UHFFFAOYSA-N 472.596 1.161 0 40 JDAB CCc1c(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cnn1-c1cccc(C)c1 23110524 KTEAOABKVQNWHW-UHFFFAOYSA-N 484.582 1.327 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC 25166444 DCJOIUNZDNJBKA-UHFFFAOYSA-N 477.539 1.345 0 40 JDAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sccc2c1=O 28628935 UVTPGJWNYVCRNW-UHFFFAOYSA-N 464.594 1.620 0 40 JDAB COc1ccc(C)cc1CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)CC1 32772490 ORSURXUTJXSYKJ-UHFFFAOYSA-N 462.572 1.311 0 40 JDAB Cc1cc(S(=O)(=O)N2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC2)c(C)s1 84081895 IVRQYIQYPPPROD-BXWFABGCSA-N 486.685 1.924 0 40 JDAB CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1 101169390 KBVJXIUSKWAASH-XUVXKRRUSA-N 452.460 1.049 0 40 JDAB CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)c4)cc3cc2C[C@@H]1O 253599238 OHVJCFZJKPEJRL-VZQSUIEHSA-N 458.463 1.698 0 40 JDAB biogenic C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 3314814 VVNUBZXPKPVEKA-QFIPXVFZSA-N 456.524 1.877 0 40 JDAB COC(=O)Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc2n(Cc2ccccc2)c1=O 3418410 OWOVLBLBBKMCRO-UHFFFAOYSA-N 463.421 1.855 0 40 JDAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3457480 OVBXSLBKDBOABE-UHFFFAOYSA-N 470.507 1.401 0 40 JDAB CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)[C@@H]1CCS(=O)(=O)C1 8881147 AUWQHWNFHOCJEQ-LJQANCHMSA-N 494.591 1.704 0 40 JDAB CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)CO)c(=O)c2cc3c(cc21)OCO3 9410456 HRKUMXSAOCWEJJ-HNNXBMFYSA-N 463.556 1.489 0 40 JDAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9446144 DVBJCMPWSZVWDZ-UHFFFAOYSA-N 492.557 1.766 0 40 JDAB C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OCCO2 9551195 VLFPOGGTNZNVFI-ZDUSSCGKSA-N 459.480 1.457 0 40 JDAB COCCN(C(=O)COC(=O)/C=C/c1ccc(C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9603577 QMZBIGWMYSGBFZ-ZHACJKMWSA-N 482.493 1.305 0 40 JDAB CNC(=O)CCNS(=O)(=O)c1ccc(OC)c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1 10272082 YTQIXFSHAHMGOB-UHFFFAOYSA-N 475.976 1.588 0 40 JDAB CN1CCN(C(=O)c2ccc(NC(=O)Cn3nc(-c4ccc5c(c4)OCCO5)ccc3=O)cc2)CC1 12881544 YCDQZEKPNINFCY-UHFFFAOYSA-N 489.532 1.708 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1C 12986873 BEKPJHZRAAUYJX-UHFFFAOYSA-N 459.446 1.982 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cn2c(=O)oc3ccccc32)c(=O)[nH]c1=O 13101508 JSBCTXUZSNXBRF-UHFFFAOYSA-N 453.455 1.653 0 40 JDAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(CCCO)Cc1cc2ccc(C)cc2[nH]c1=O 13498600 NZDMILNKWYWPRH-NRFANRHFSA-N 456.547 1.968 0 40 JDAB COc1ccc(Cl)cc1NC(=O)CN(C)[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 16626200 LKKRYKMVOMQZJO-GFCCVEGCSA-N 454.936 1.894 0 40 JDAB Cc1ccc2c(c1)C(=O)N(CCC(=O)N1CCN(S(=O)(=O)c3ccc(C)s3)CC1)C2=O 16965251 IVWGDYFAKKLATQ-UHFFFAOYSA-N 461.565 1.884 0 40 JDAB O=C(CCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 19101779 SQQGQAGOYFEATH-UHFFFAOYSA-N 487.567 1.196 0 40 JDAB CN1CCN(CCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 22934866 CEIIQZKGMKMXDK-UHFFFAOYSA-N 460.600 1.999 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C1=O 23079777 AZRRFJJPEQSRQZ-HXUWFJFHSA-N 496.998 1.702 0 40 JDAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1 24527818 RSBKCDYBQUXTFR-BKMJKUGQSA-N 494.523 1.578 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)c(C)c1 25339503 AEUWJBGJTWTAGZ-DYESRHJHSA-N 451.614 1.899 0 40 JDAB CCn1c(S[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(S(N)(=O)=O)ccc21 26589189 CHDCCPOBPBCJLJ-LLVKDONJSA-N 483.597 1.470 0 40 JDAB Cc1nn(Cn2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)n2)c(C)c1Br 27973691 ADRPYJXKPUQRTN-UHFFFAOYSA-N 467.349 1.542 0 40 JDAB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H]3CCCO3)nnc12 33292152 GXWWFQBFZLLQSZ-OAHLLOKOSA-N 472.571 1.346 0 40 JDAB CCOc1ccc(-n2ccn(CC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2=O)cc1 67255927 KBNLVJJCXMPLRU-UHFFFAOYSA-N 453.495 1.774 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287473 XQYWFBBSRNZLKU-JOCHJYFZSA-N 499.612 1.672 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1S(=O)(=O)N(C)C 100918742 ZXWQCFFGJFTBSE-XIRDDKMYSA-N 477.539 1.067 0 40 JDAB CCCCN(C(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 101636720 XTQRSQRHIHQKSE-QRQLOZEOSA-N 493.564 1.640 0 40 JDAB CS(=O)(=O)N(CCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1F 222687396 UBBZVWRREXHNER-UHFFFAOYSA-N 483.587 1.905 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222848554 WKEVPZHGCIUKJS-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223222221 DTAYROAVEYUEHB-IBGZPJMESA-N 493.557 1.916 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223399596 WJQSMFPJWSZGQX-OAQYLSRUSA-N 476.599 1.861 0 40 JDAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224994600 UMZJPYQQUNFTDM-INIZCTEOSA-N 473.551 1.783 0 40 JDAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225078435 GMAAEVBTRBBIPL-UHFFFAOYSA-N 479.536 1.162 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2cccc(C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254814109 YGPIWLLWGXTPSY-LUYSREMJSA-N 496.538 1.365 0 40 JDAB NC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 257307051 SWZWXFLEPBPXNT-DEOSSOPVSA-N 485.610 1.714 0 40 JDAB CCOC(=O)C1=c2s/c(=C\c3ccccc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccccc1 2351023 SNITWOSHHLQGLM-HGLWPWQMSA-N 462.527 1.550 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC(N)=O)N3C2=O)cc1 2968432 SFLJFKXRMUTIFT-KRWDZBQOSA-N 451.508 1.579 0 40 JDAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1 6551290 PSDRZVBNXCXVNS-QFIPXVFZSA-N 477.569 1.454 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cn2ccccc2n1 9144417 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481.596 1.675 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)COc3ccc(CN4CCCC4)cc3)CC[C@@H]2O)c(O)nc1=O 257337532 YTEJNCHNKCBREM-SFTDATJTSA-N 456.543 1.457 0 40 JDAB COCCN1C[C@@H](C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1=O 505965313 UBZANJDPKLZJSZ-ZDUSSCGKSA-N 452.558 1.514 0 40 JDAB NC(=O)CN1CCC(NC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)CC1 524730615 PJHYGXABELRVMA-QGZVFWFLSA-N 493.516 1.815 0 40 JDAB biogenic COCCN(C(=O)CN1CCCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3345659 XTLLMLOQXNYZMG-UHFFFAOYSA-N 463.538 1.599 0 40 JDAB O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9515364 DDGPRTHEEXVLNL-UHFFFAOYSA-N 470.942 1.511 0 40 JDAB Nn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 9591357 MCJHVAZWVVMGMX-UHFFFAOYSA-N 497.002 1.323 0 40 JDAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9633954 RPRBSQCXTIVZOL-KSSFIOAISA-N 479.580 1.756 0 40 JDAB COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)c(OC)c1 9677937 ZEXMYMJRVIKFFH-UHFFFAOYSA-N 484.513 1.506 0 40 JDAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@H](CCS(C)(=O)=O)C1=O 9730347 OKKQCSRZNRKHMM-OAHLLOKOSA-N 493.563 1.885 0 40 JDAB CCCN(C(=O)CSc1ncnc2c1cnn2C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 11680386 MNNPNJZCPVCHMJ-UHFFFAOYSA-N 480.554 1.379 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140266 STIFAMGTXYSTCY-LJQANCHMSA-N 483.493 1.143 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccc(F)cc1)c1ccco1 12374411 GHZXZHXVSGMOPT-FQEVSTJZSA-N 489.481 1.526 0 40 JDAB C[C@H]1Cc2cc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)ccc2N1S(C)(=O)=O 12618105 PCKJCHDNYXYWOR-HNNXBMFYSA-N 487.607 1.425 0 40 JDAB CCc1ccccc1NC(=O)CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 13112606 SARSMVCPKAVJIN-UHFFFAOYSA-N 453.528 1.872 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 14093268 QRWXCFRPVXZKFN-QMHKHESXSA-N 490.582 1.223 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)n1C 14110575 SGPAIHCYDNHHFI-KGLIPLIRSA-N 452.558 1.108 0 40 JDAB O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1 15083255 CQPZLXMRYBWMJL-UHFFFAOYSA-N 483.710 1.655 0 40 JDAB NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022297 NDQQAFYXYIQWJA-YQYRJILISA-N 497.349 1.288 0 40 JDAB COc1ccc(CC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)cc1S(=O)(=O)N1CCOCC1 17264571 JERFJLMOPBZOBU-UHFFFAOYSA-N 489.594 1.973 0 40 JDAB COC[C@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(C)cc1 19593773 BMTMUEKEJKTYBE-IBGZPJMESA-N 457.552 1.934 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1 20032156 GZXNVMJOGNVWDE-UHFFFAOYSA-N 481.596 1.450 0 40 JDAB COc1cc(S(=O)(=O)Nc2ccccc2NC(=O)CN2CCOCC2)c(OC)cc1NC(C)=O 20109322 RDNFUHLTNODYGN-UHFFFAOYSA-N 492.554 1.734 0 40 JDAB CCn1c(CN(C)[C@H]2CCS(=O)(=O)C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 20679877 ZKYXADHKLKZPHW-INIZCTEOSA-N 454.618 1.850 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cnn(C)c1C 22704393 PBGQALDVRZQFOH-CYEGBWLXSA-N 468.535 1.467 0 40 JDAB CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(C(F)(F)F)cc3)N2C)CC1 22923484 IGRRKLKRWGERBU-VWPQPMDRSA-N 481.563 1.633 0 40 JDAB biogenic,in-vitro CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23011929 DLYJSKCCAISVED-FQEVSTJZSA-N 480.612 1.960 0 40 JDAB COc1cc2nc(CN3CCOCC3)n(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2cc1OC 24573527 SERHLNXIUBHKOI-UHFFFAOYSA-N 496.520 1.291 0 40 JDAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36386943 PQLBSMSRTNJYRQ-XMMPIXPASA-N 469.607 1.798 0 40 JDAB COC(=O)CC[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(F)c(F)c1F)C(=O)OC 36594115 PWFQCDPWDYSJFN-ACJLOTCBSA-N 454.405 1.979 0 40 JDAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96114646 UOVOLCCWJJJLTL-OALUTQOASA-N 461.478 1.713 0 40 JDAB biogenic Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O 96306537 VHJHERFOBHSLRP-UHFFFAOYSA-N 490.539 1.778 0 40 JDAB O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc2c(c1)OCO2 100092074 ZWDJSECQYZMMPC-GOSISDBHSA-N 451.479 1.589 0 40 JDAB O=c1c(CN2CCOCC2)coc(O)c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 101409680 QYUSZEZEPSINCY-UHFFFAOYSA-N 454.449 1.914 0 40 JDAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C)C(=O)NCCN2CCOCC2)cc1 223003872 YQUHWMJBPXJCTM-HXUWFJFHSA-N 455.555 1.940 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](N[C@@H]2CCc3c2nc(O)n(C2CCCCC2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 238900024 HTAFSIQDTAMOAL-GUQVHUPFSA-N 579.603 1.114 0 40 JDAB CCn1c(CCCC(=O)N2C[C@H](n3cc(C)c(O)nc3=O)[C@@](C)(O)C[C@@H](O)C2)nc2ccccc21 257326950 WZFLRVUDWOBEDU-AUBMYDRESA-N 483.569 1.535 0 40 JDAB OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@H]1O 306122925 OBWASQILIWPZMG-JOAYKTOKSA-N 450.915 1.613 0 40 JDAB in-vitro CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408672408 ZAWPHLAFHBRCJC-UTAYDHNUSA-N 454.479 1.931 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1OC 524729508 WIHAAEHUUTYDNO-FYQPLNBISA-N 498.580 1.764 0 40 JDAB biogenic COc1c2c(c(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c3c1OCO3)CCN(C)C2 524730644 QUEZERWAIPNSCW-UHFFFAOYSA-N 463.512 1.152 0 40 JDAB biogenic COCC(=O)N1CCN(CC2(O)CCCCCC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 585283712 TZBCQUGRIOWKHH-QHCPKHFHSA-N 456.530 1.951 0 40 JDAB CCCn1cc(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)cn1 643913289 PIFVVFWVAJERKC-UBFVSLLYSA-N 482.666 1.907 0 40 JDAB CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O 1554197 UJVDJAPJQWZRFR-DHIUTWEWSA-N 474.565 1.845 0 40 JDAB world Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 2639939 HNEGOMODEDPHKW-UHFFFAOYSA-N 477.495 1.278 0 40 JDAB O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 5495075 PUQFEOUWMIPOND-SQJMNOBHSA-N 481.574 1.682 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 8880642 KXBYPRDGGSNHAH-UHFFFAOYSA-N 483.568 1.219 0 40 JDAB CC1=NN(CC(=O)O)c2nc3c(c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n3C)n2C1 8992337 CJCPJZUHFVVXGS-UHFFFAOYSA-N 451.270 1.532 0 40 JDAB CCn1cc(C(=O)NCC(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c2cc3c(cc21)OCO3 9411006 FVSZUZDZBVDMHK-UHFFFAOYSA-N 492.532 1.837 0 40 JDAB C[C@H](NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)O)c1cccc(Cl)c1 9690921 JLAWRNWTIKMSLQ-QUJCMNEKSA-N 472.922 1.927 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1sccc1C(N)=O 11279948 LAUUTJKBAVPKAT-QWHCGFSZSA-N 490.563 1.578 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12581434 BUBCOBITQVKSEJ-AWEZNQCLSA-N 464.510 1.043 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12601446 DTELBVHUCUPWNY-UHFFFAOYSA-N 483.955 1.908 0 40 JDAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 12983793 WFMOMYKUASMEQX-SFHVURJKSA-N 479.628 1.443 0 40 JDAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13129174 UTBFGWQSDLDJLK-PMILPSSXSA-N 466.563 1.956 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 13164769 YPGZQMTVZZDJIZ-QHCPKHFHSA-N 450.451 1.948 0 40 JDAB COC(=O)c1ccc2c(=O)[nH]c(CSC3=N[C@H]4CS(=O)(=O)C[C@@H]4N3c3ccccc3)nc2c1 13592810 NYRBLRSTTZHBCL-ROUUACIJSA-N 484.559 1.985 0 40 JDAB O=C(Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21)NC[C@H]1CCCO1 13607040 KSKSKNZEZUJRON-MRXNPFEDSA-N 474.514 1.688 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCN(Cc2ccsc2)CC1 14813692 BGLADUXYQAVWEY-UHFFFAOYSA-N 464.613 1.796 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 15613540 FAYCRQUBEQZGJG-KRWDZBQOSA-N 457.599 1.050 0 40 JDAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)cc1 17041554 SNLXRZFDJCWACP-UHFFFAOYSA-N 458.474 1.960 0 40 JDAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)n1 20458933 COHMLWKGJGNDAH-OAHLLOKOSA-N 482.588 1.043 0 40 JDAB COC(=O)c1ccc(CS(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 20493897 JSAIPGHEYIIMSP-UHFFFAOYSA-N 484.552 1.445 0 40 JDAB CC[C@H](C)N(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1 22122652 JJIGVPFUISSPBI-UONOGXRCSA-N 471.580 1.616 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22227663 BDBXNRNMPYGBMM-UHFFFAOYSA-N 454.570 1.546 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2=O)c1 22609223 ZAPICZVUAOXPNL-LJQANCHMSA-N 482.489 1.967 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccccc2)CC1 22917405 ZKBBGEXBYXHXEQ-HXUWFJFHSA-N 472.611 1.852 0 40 JDAB COc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)N4CCOCC4)CC3)[C@H](c3ccco3)C2)cc1 22932070 GMDKLGRFVBAGLP-QHCPKHFHSA-N 495.580 1.442 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1 32992586 NKUSUZSZQLBTKE-UHFFFAOYSA-N 471.535 1.885 0 40 JDAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 35307996 AVROFAXUUXRRNV-UHFFFAOYSA-N 456.543 1.416 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1 36625494 WNVRKEKWVTZFAF-NRFANRHFSA-N 461.515 1.355 0 40 JDAB COc1ccc(NC(=O)CNC(=O)NCc2ccc(F)cc2)c(N2CCN(C(C)=O)CC2)n1 58191113 FNDBGNCVBPBDJG-UHFFFAOYSA-N 458.494 1.336 0 40 JDAB COc1ccnc(N2CCN([C@H](C)C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)CC2)n1 69351735 IBFCFYWJFPINIR-MRXNPFEDSA-N 462.576 1.321 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)N3CCOCC3)CC2)cc1 101469758 OXKZZSIWFGOWKK-OKZBNKHCSA-N 467.588 1.143 0 40 JDAB COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101993124 UHMDDADXRUDLBO-AYWFNIBGSA-N 452.507 1.313 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc12 105691468 LUEXQILLUDSFOP-KODHJQJWSA-N 454.483 1.849 0 40 JDAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(S(C)(=O)=O)cc1 223877133 VLVHGXJDFXGFNV-KRWDZBQOSA-N 479.624 1.658 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1 224564881 PXHHTKRESWLMRK-UHFFFAOYSA-N 464.563 1.587 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)CC1 408559599 MSVCWBGMQUQLLF-MRXNPFEDSA-N 469.560 1.405 0 40 JDAB Cc1cn([C@@H]2CO[C@H](CNC(=O)CCn3nc(C)c(Cl)c3C)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O 1615125436 ZYMJQKLDHQNIFS-VVWQDTPRSA-N 495.964 1.391 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nnnn1-c1ccccc1 1862699 WCTXLENZAZPPFM-UHFFFAOYSA-N 453.532 1.182 0 40 JDAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9219066 VMOHJZZFAPXXDM-UHFFFAOYSA-N 470.935 1.260 0 40 JDAB COC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 9519064 ZZRNTQSBACBHHX-LLVKDONJSA-N 462.304 1.620 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 9613219 HMRILIWNHFKWOB-UHFFFAOYSA-N 492.557 1.488 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 9613381 FPRSWVHQVPAMBB-KDOFPFPSSA-N 472.361 1.252 0 40 JDAB COc1ccc(NC(=O)CN(C)CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1 9666320 AZOIYBRKYMHYRT-IBGZPJMESA-N 451.589 1.914 0 40 JDAB COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2C 12427942 ZQLCXORILKSYDW-UHFFFAOYSA-N 466.450 1.169 0 40 JDAB C[C@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12743483 YCPRFIGJQOQWQU-INIZCTEOSA-N 469.519 1.607 0 40 JDAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 12886920 ODSSGDXDVMWCPA-BHUNQDJPSA-N 484.594 1.293 0 40 JDAB biogenic CCCCn1c(N)c(N(C)C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O 13108436 QSFLXPHRVOSBRL-UHFFFAOYSA-N 473.555 1.356 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(C)c3)CC2)cc1 13371736 QKBJQAOMZFXGKL-VXKWHMMOSA-N 464.609 1.765 0 40 JDAB CSCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nnc2ccccn12 13593002 WQMGKWJVEAVJRN-SFHVURJKSA-N 475.596 1.974 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(C)c3)S(C)(=O)=O)CC2)cc1 13673472 YSUBTEWAZMMOEE-UHFFFAOYSA-N 465.597 1.603 0 40 JDAB Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1N1CCCC1=O 20454769 SLYAVPHHLALASC-UHFFFAOYSA-N 463.581 1.817 0 40 JDAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 20731340 YVRSBIIDBLHHKE-GUYCJALGSA-N 456.362 1.861 0 40 JDAB COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCOCC4)cc1)N(C)CC3)OCO2 20758569 SMNYEZHJSZDGSY-FQEVSTJZSA-N 478.509 1.449 0 40 JDAB biogenic Cc1cccc(NC(=O)CN2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1C 22799862 LKRXTAAFGUYJGK-UHFFFAOYSA-N 481.553 1.979 0 40 JDAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2nnnn2-c2ccccc2)CC1 24776838 FMFSLTYNULSAMX-UHFFFAOYSA-N 475.534 1.673 0 40 JDAB CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 27914549 ILLXCXIWFCGWIE-UHFFFAOYSA-N 488.566 1.330 0 40 JDAB O=C(CN1CCN(c2ncccn2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 35349145 SLWWMIMIBPWNFZ-UHFFFAOYSA-N 471.521 1.125 0 40 JDAB COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)c(OC)c1 44837100 QYBBDMNQPTVZTQ-UHFFFAOYSA-N 456.409 1.970 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1 67286176 CHLTZWCQFHMSTI-QGZVFWFLSA-N 465.348 1.818 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1cccc(Br)c1 67286179 CHLTZWCQFHMSTI-KRWDZBQOSA-N 465.348 1.818 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(OC)c(OC)c3)C(=O)[C@@H]21 101169937 HPBOGEUOANLHDI-VQTJNVASSA-N 481.465 1.812 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223453078 OKLVCHRTMKKFLK-LJQANCHMSA-N 473.551 1.783 0 40 JDAB O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408616092 VRMYJJYPWGMRQM-HXUWFJFHSA-N 450.539 1.736 0 40 JDAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2cc(OC)cc(OC)c2)C1 408650468 AWCGLLZNLBXSNI-QGZVFWFLSA-N 469.494 1.941 0 40 JDAB CN1CC(=O)N(c2cccc(NC(=O)N3CCN(S(=O)(=O)c4c[nH]c5ncccc45)CC3)c2)C1=O 516466905 LIFBAJNPJYBUTD-UHFFFAOYSA-N 497.537 1.500 0 40 JDAB COC(=O)C[C@@H](c1oc(CN2CCN(C=O)CC2)cc(=O)c1O)c1ccnc2ccccc12 524731801 KSGDGSYNXJMSBZ-LJQANCHMSA-N 451.479 1.863 0 40 JDAB biogenic NS(=O)(=O)c1ccc(CCNC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1 8916941 XAJHRZIZOYPOES-UHFFFAOYSA-N 494.982 1.724 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)CC1 9051560 ZHPURGDANPINFK-GOSISDBHSA-N 463.556 1.244 0 40 JDAB COc1ccccc1-n1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 9390460 JTMXPEOUFDMEGU-AWEZNQCLSA-N 459.549 1.790 0 40 JDAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(S(=O)(=O)C(F)F)cc1 9634572 BPUGBAUREXFLLP-UHFFFAOYSA-N 456.423 1.417 0 40 JDAB Nc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1 9665739 JWPAMOCGORMEOA-UHFFFAOYSA-N 458.569 1.419 0 40 JDAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)C1=O 11858257 YKNVRRZLFLDPLV-INIZCTEOSA-N 478.596 1.552 0 40 JDAB O=C(CN1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1ccccc1C(F)(F)F 12569256 DXAFRQXNRWEMRE-UHFFFAOYSA-N 481.475 1.653 0 40 JDAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 12617217 NUQCCTDOVBQMTG-DIKOGFFKSA-N 452.598 1.851 0 40 JDAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O 12820103 UWYRZCJVOHDLMK-MCMMXHMISA-N 460.437 1.698 0 40 JDAB O=C(CSc1nnnn1-c1ccc(O)cc1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 12850474 XGKAVVFSZFUBSN-AWEZNQCLSA-N 465.582 1.737 0 40 JDAB CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)ccc1=O 12985525 MFUUZFWJXTXYCR-UHFFFAOYSA-N 469.361 1.563 0 40 JDAB CCOC(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1 13040332 WQUGMRYYIWKGSP-UHFFFAOYSA-N 466.604 1.219 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CC[C@H]2NC(=O)NC2=O)sc2c1CCCC2 13134433 QDHZPPYDKKVJLZ-ZYHUDNBSSA-N 451.501 1.662 0 40 JDAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@]3(C)CCS(=O)(=O)C3)C2=O)cc1C 13149081 LASJOIXZVBHOFP-BJKOFHAPSA-N 469.563 1.792 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C)c1 14244333 JYLCFVZRAUXDLB-INIZCTEOSA-N 457.556 1.807 0 40 JDAB CCOc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 16752709 ORKXMTXFIQEFJL-AWEZNQCLSA-N 487.987 1.762 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CCCN1CCOCC1 22406710 IZHHRHFQDLSUHW-UHFFFAOYSA-N 454.506 1.368 0 40 JDAB COc1ccc(CC[C@]2(C)NC(=O)N(CN3CCN(CC(=O)N4CCCCCC4)CC3)C2=O)cc1 22796858 AMHRSNUHFVDQPD-SANMLTNESA-N 485.629 1.916 0 40 JDAB 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Cc1noc(C)c1CC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585285315 QJSIQXPNBCBCFA-XMMPIXPASA-N 475.517 1.899 0 40 JDAB CCn1ncc(Br)c1C(=O)N[C@H]1C(=O)N2C(C(=O)NCC(C)C)=C(C)CS[C@H]12 2784464 LUXCYVQDBQAZHO-KPZWWZAWSA-N 470.393 1.725 0 40 JDAB COC(=O)c1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 8710961 PEFDFSVGZUCNHF-UHFFFAOYSA-N 457.552 1.907 0 40 JDAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 9314500 DPHQWTIUKDPNRH-LIRRHRJNSA-N 455.939 1.856 0 40 JDAB Cc1cc(C(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 9336647 ZQAZPJRVRSTRCV-KBPBESRZSA-N 473.598 1.725 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C 9577681 XQKPFFYVWZUHQI-OAQYLSRUSA-N 493.557 1.355 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1 9577774 GOVAJDFMKAFRQK-NRFANRHFSA-N 489.550 1.202 0 40 JDAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1 9849675 DKBWFFBYCHLZIA-IBGZPJMESA-N 467.522 1.602 0 40 JDAB 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NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 14795784 SRXJHKZQAMAMOJ-OAHLLOKOSA-N 455.533 1.190 0 40 JDAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)NCc1ccco1 20416321 CBIIIOLMDJUARZ-UHFFFAOYSA-N 453.521 1.922 0 40 JDAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)NCCc1c[nH]c2ccccc12 22792921 PUUJBVNFTWUXQL-UHFFFAOYSA-N 450.568 1.714 0 40 JDAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 30758694 UECXVHPPHHZBIQ-QGZVFWFLSA-N 483.637 1.682 0 40 JDAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(N)=O 33664959 RZHGOOUNAXOWLU-MLPAPPSSSA-N 488.409 1.330 0 40 JDAB Cc1csc(CC(=O)N2CCN(CC(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)n1 36386055 FCIFSNHDZNDTMN-XMMPIXPASA-N 498.609 1.113 0 40 JDAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 95828714 VYCVAPFXSOAOCL-ROUUACIJSA-N 479.578 1.600 0 40 JDAB CS(=O)(=O)Nc1ccc(S(=O)(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 223019776 AKZBKTCUJQZAHO-UHFFFAOYSA-N 453.571 1.914 0 40 JDAB C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224728784 WTEKCEDKGLFBEG-SFHVURJKSA-N 489.594 1.761 0 40 JDAB CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(N)=C(C)[C@H](O)[C@@]1(C)O 239235361 VVQPQMFPGLLGTE-KQJJJMSDSA-N 732.953 1.671 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1OC 260749568 WCHHJZHAEOGROG-INIZCTEOSA-N 461.540 1.771 0 40 JDAB COC(=O)[C@H](Oc1ccc2c(=O)c(-c3ccc(OCC(=O)OCC(=O)O)cc3)coc2c1)C(=O)O 263583631 ONJSGDMOZABUQH-OAQYLSRUSA-N 486.385 1.472 0 40 JDAB CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575424666 VEQWLHFJGVCDOK-WDEREUQCSA-N 477.196 1.380 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](c2nncn2C)C(C)C)c(NS(=O)(=O)C(F)F)c1 1561550724 KPFXBKYXGJCKPH-CYBMUJFWSA-N 453.493 1.464 0 40 JDAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)c1 4103067 UENLCWZBPKZGTK-UHFFFAOYSA-N 461.544 1.982 0 40 JDAB 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JDAB O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc1)N1CCOCC1 23908450 PVVODKAPVQRTKZ-UHFFFAOYSA-N 492.623 1.102 0 40 JDAB COc1cc2nc(CN3CCOCC3)n(CC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OC 24601193 MCKKDKMVKQFHLE-UHFFFAOYSA-N 478.549 1.831 0 40 JDAB COc1cc(C(=O)N2CCC[C@H](S(N)(=O)=O)C2)ccc1OCC(=O)Nc1ccc(F)cc1 32912038 KPMQVAZHTKLURL-KRWDZBQOSA-N 465.503 1.745 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)c1 32927663 OYOWZATYYONTKF-QGZVFWFLSA-N 473.569 1.770 0 40 JDAB O=C(NC[C@H](O)CN1C(=O)c2ccccc2C1=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 40150331 HISJXNHBFGENHJ-SFHVURJKSA-N 469.925 1.966 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)C[C@H](O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 44140482 PCRONUPUDPATNY-SFHVURJKSA-N 473.548 1.232 0 40 JDAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2CCOC)CC1 57608081 UJEMHCJQGPMVIU-FQEVSTJZSA-N 454.531 1.834 0 40 JDAB COc1ccc(C(c2c(O)n(C)c(SC)nc2=O)c2c(O)n(C)c(SC)nc2=O)cc1O 100629985 HQQYDMKVGPCJAJ-UHFFFAOYSA-N 478.552 1.623 0 40 JDAB 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490.969 1.840 0 40 JDAB C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222818691 VHYTVXIANAGXPJ-HNNXBMFYSA-N 452.964 1.660 0 40 JDAB COc1ccc(C)cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224549356 UUHTUZFFPXCODM-UHFFFAOYSA-N 461.584 1.918 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1OC 224588943 GDWRTTGURFYSHX-UHFFFAOYSA-N 477.583 1.473 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1)c1ccccc1 408596369 ULXDQYOJCCSXIZ-LJQANCHMSA-N 461.584 1.943 0 40 JDAB C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)Cc1ccc3c(c1)OCCCO3)CC2 643564023 WOWQEVIBFVAZPA-IBGZPJMESA-N 487.597 1.821 0 40 JDAB CC(=O)N1CCN(C(=O)Cc2ccccn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912794 BKLUUXJMRAEANJ-VDKIKQQVSA-N 479.618 1.265 0 40 JDAB Cc1cccnc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc2cccc1c2 2037972631 KZOAZBDPEVEQFD-ZGFBMJKBSA-N 460.571 1.810 0 40 JDAB COC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6198739 OBSSQWNZOVEVES-UHFFFAOYSA-N 488.518 1.659 0 40 JDAB Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1 6281097 LNYFUGBRXLMRKA-KXBFYZLASA-N 498.565 1.800 0 40 JDAB COc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 8677469 AFZZOKNCQSGICP-SFHVURJKSA-N 475.567 1.610 0 40 JDAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 8927537 PTGIJAFJLIPUFR-INIZCTEOSA-N 456.451 1.632 0 40 JDAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)NN1C(=O)N[C@@](C)(CC)C1=O 8941935 QDXJQRUMECZJDO-IBGZPJMESA-N 451.553 1.044 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCc2cnn(-c3ccccc3)c2)cc1 9049750 PIEWXYNWPSTOTH-INIZCTEOSA-N 455.540 1.856 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 9119570 FTBPKVXJRFIROI-UHFFFAOYSA-N 476.507 1.218 0 40 JDAB CCOC(=O)C1=C(CN2C(=O)c3ccccc3S2(=O)=O)NC(=O)N[C@@H]1c1ccc(OC)cc1 9317597 OBDXEDSIBFFADQ-LJQANCHMSA-N 471.491 1.711 0 40 JDAB COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCOCC1 9356465 TYTGLXXDOWYIMV-UHFFFAOYSA-N 486.550 1.766 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 9366902 LPJSRJSTHXFVCG-UHFFFAOYSA-N 472.570 1.467 0 40 JDAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc2ccccc2c1 9636785 CHHFGHQMWZQINE-LKTXNROYSA-N 473.478 1.875 0 40 JDAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9670512 CWDUSVUVTDJVNK-SFHVURJKSA-N 479.580 1.676 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)on2)cc1 11024742 RRZGSEIQECHZAB-UHFFFAOYSA-N 469.483 1.271 0 40 JDAB COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@](Nc2ncccn2)(C(F)(F)F)C(=O)N3)cc1OC 12371323 NQOVCEUCOMZOTA-FQEVSTJZSA-N 492.414 1.408 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCN(Cc2ccccc2)CC1 12676288 NPLJDCWKHUPTLQ-UHFFFAOYSA-N 459.568 1.907 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2C[C@H]2CCCO2)cc1 12692261 PMXHLBOICBWNIR-MRXNPFEDSA-N 498.565 1.875 0 40 JDAB CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565595 SPHMVCFJCXYNRB-QFIPXVFZSA-N 461.570 1.754 0 40 JDAB 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O=C(CSc1nnnn1-c1cccc(F)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 29990456 XVHYWSYCEIBYEZ-IBGZPJMESA-N 484.513 1.404 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc12 36357220 LUEXQILLUDSFOP-WXRFYESLSA-N 454.483 1.849 0 40 JDAB CN(C)C(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)CC1 36834714 ZDVGZUNEOQDHHW-UHFFFAOYSA-N 464.632 1.876 0 40 JDAB CCOC(=O)[C@H](CSC(C)=O)NC(=O)[C@H](CSC(=O)OCc1ccccc1)NC(C)=O 68605723 UZQYZXWUTIBKCH-IRXDYDNUSA-N 470.569 1.889 0 40 JDAB COc1ccc(CCN2C[C@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2=O)cc1OC 257198825 JNNIZPTXKNLLRW-XUVXKRRUSA-N 465.550 1.902 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 257251141 JPOAHNFDDVRQEU-UHFFFAOYSA-N 486.593 1.302 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)N1C[C@H](C)C[C@@H](C)C1 585139645 ZUOGVQJKAAMIDL-WVHDPAMNSA-N 488.606 1.604 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 3215862 TYYACSKYIQMEAV-UHFFFAOYSA-N 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469.629 1.196 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)c1 13009484 IDMXETDSNHRXQK-UHFFFAOYSA-N 458.544 1.807 0 40 JDAB O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 13503111 MQIGIWAFMUZXEL-INIZCTEOSA-N 453.492 1.021 0 40 JDAB CCC[C@@H](C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1 13503298 LHAUSOFPGKZNKS-FQEVSTJZSA-N 482.647 1.209 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)sc2c1CCC2 14128773 ACKIWGCAPHUXRA-KRWDZBQOSA-N 470.551 1.258 0 40 JDAB CCC(=O)Nc1cc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC 20033337 NWWQZDNQFXQCNJ-UHFFFAOYSA-N 497.595 1.543 0 40 JDAB CN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)CC1 20081181 CYOVVRZADJEXDQ-QHCPKHFHSA-N 491.527 1.810 0 40 JDAB Cc1nc(COc2ccccc2C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)no1 23756227 SRMNOJSCNFUDBH-UHFFFAOYSA-N 472.523 1.908 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 71328448 ISNCIWGITDZRAQ-UHFFFAOYSA-N 498.477 1.078 0 40 JDAB 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JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1 42696870 BPQLHNFWBGIOHV-ZBAMRAGRSA-N 498.561 1.892 0 40 JDAB Cc1nc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cn1C 58174328 JNMDQIRDHDELCL-UHFFFAOYSA-N 450.517 1.418 0 40 JDAB CCOC(=O)N1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1 71771964 VQQQOAJAWWEKJF-UHFFFAOYSA-N 455.924 1.832 0 40 JDAB CCOc1ccc(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1 102676835 UHXGPWFXJFJKPE-UFYCRDLUSA-N 453.444 1.382 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 222665381 JUUNYEHZHAEDSS-UHFFFAOYSA-N 469.585 1.157 0 40 JDAB CC(C)n1cnc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)nc(N)nc54)C3)ccc21 257233552 GPSFWIIMRJCIOP-DJKDLEHESA-N 479.545 1.120 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)c4cnn(C)c4)C3)n2)[nH]n1 257298934 RNYFCCTWNCGDQH-KRWDZBQOSA-N 464.578 1.442 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 408658279 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23112736 ZPYGMHZWILNSGI-UHFFFAOYSA-N 484.488 1.689 0 40 JDAB O=C(NCCN1CCN(Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)CC1)c1ccco1 23147077 MLQWFNHSIQSDMN-UHFFFAOYSA-N 472.546 1.748 0 40 JDAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23675296 XKNHELZOZJLBLH-UHFFFAOYSA-N 478.578 1.817 0 40 JDAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC2CCC(O)CC2)cc1 24747732 QOIOUYGVAWNBNV-UHFFFAOYSA-N 484.552 1.776 0 40 JDAB COc1cc(C(=O)N2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc(Cl)c1OCC(N)=O 27177374 FAMYJJLSWYDZOP-OKILXGFUSA-N 467.950 1.701 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2cccc(-c3nnnn3C)c2)c1 30588165 SHMQFTOGUJDATG-UHFFFAOYSA-N 473.559 1.967 0 40 JDAB CCOc1ccc([C@H](CNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)N2CCOCC2)cc1OC 32739258 AVFYJWIDTNFEOH-IBGZPJMESA-N 490.582 1.081 0 40 JDAB CS(=O)(=O)NCCCNS(=O)(=O)c1cc(Br)ccc1Br 32771354 OZBZVIJGFYUSIY-UHFFFAOYSA-N 450.174 1.429 0 40 JDAB COc1cc(OC)cc(C(=O)/C=c2\s/c(=C/c3ccc(C)cc3)c(=O)n2CC(=O)N(C)C)c1 35684363 MHCGHFDJJHGHCD-IMFPRQHUSA-N 466.559 1.816 0 40 JDAB Cc1cc(O)nc(-n2nc(-c3ccccc3)cc2NC(=O)C2CCN(S(C)(=O)=O)CC2)n1 38740541 ZRZHUMQPYLJQAB-UHFFFAOYSA-N 456.528 1.953 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 41077430 ZHMUTFZNINBMFA-UHFFFAOYSA-N 492.608 1.991 0 40 JDAB COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@@H]1c1cccs1 57416038 NHVXGUUVADPVNY-OAQYLSRUSA-N 468.535 1.443 0 40 JDAB O=C(NC1CC1)C1CCN(c2nc3ncn(CC(=O)N4CCc5ccccc54)c(=O)c3s2)CC1 67225611 UWBGOKAWGDYERB-UHFFFAOYSA-N 478.578 1.937 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccccc1OC 102307664 MQCVLZUFNWYDHX-UHFFFAOYSA-N 474.510 1.748 0 40 JDAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc4[nH]c(C(F)(F)F)nc4c3)C[C@H]2O)c(=O)nc1O 257213292 CGYDUAHTDBUMKD-CQURBHOASA-N 495.458 1.569 0 40 JDAB CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CN(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC[C@H]2O 257251585 JRJPPMWCZNRTRO-ZFIHGSKBSA-N 463.538 1.492 0 40 JDAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 408663736 BJPVLVZBBTYTQH-MRXNPFEDSA-N 485.493 1.778 0 40 JDAB COc1cc(CNC[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCOCC1 585270946 COBZIBFLIYWXED-DEOSSOPVSA-N 460.550 1.671 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccn(C(F)F)n4)[C@H]3SC2)s1 2786839 XZUNNOPKSCRFKC-NOZJJQNGSA-N 488.523 1.583 0 40 JDAB Cc1c(NC(=O)[C@@H](C)SC2=NN3CCS(=O)(=O)N=C3S2)c(=O)n(-c2ccccc2)n1C 3268309 OAWXNDJYAZRXKQ-GFCCVEGCSA-N 480.597 1.564 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccnc1Cl 3295466 UVYFDDCNDSGMLI-BMIGLBTASA-N 462.311 1.598 0 40 JDAB COc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1NS(=O)(=O)c1ccc(F)cc1 3422476 YLRLZNXNTOBKEU-UHFFFAOYSA-N 464.475 1.904 0 40 JDAB COc1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6239906 WWTIZRYOWZSWMW-UHFFFAOYSA-N 460.508 1.881 0 40 JDAB CCc1nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)c2c(=O)n(C)c(=O)n(C)c2n1 6530578 VIJWUVNXYNJTRJ-UHFFFAOYSA-N 473.555 1.058 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2C[C@@H](O)COc1cccc2ccccc12 8809356 DIJHORTYOLRUHG-CYBMUJFWSA-N 456.480 1.193 0 40 JDAB Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3 8876440 ISZUWKYAFKGDBK-ZDUSSCGKSA-N 460.483 1.679 0 40 JDAB biogenic C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1)C(N)=O 9498245 MIHSMHBMXKSGJC-INIZCTEOSA-N 487.607 1.980 0 40 JDAB COc1cccc(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 9517567 GSABTFJEEIHFPF-HNNXBMFYSA-N 471.539 1.090 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2)cc1C 9577396 BWJWVUONGFPXKG-FQEVSTJZSA-N 461.540 1.173 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2C)cc1C 9577561 WCPSHWPXQSSRPI-OAQYLSRUSA-N 475.567 1.482 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 10119350 JAPLLZHYLKLIHV-UHFFFAOYSA-N 452.554 1.858 0 40 JDAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 10273369 RJWVLSHYTOREJP-IBGZPJMESA-N 462.480 1.664 0 40 JDAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 12774599 PERSILJIYCJWKX-JOCHJYFZSA-N 476.522 1.698 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)cc1 12876582 NBQYOHCHJWDYLF-ZDUSSCGKSA-N 485.613 1.428 0 40 JDAB O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCCC1 13371452 KPAWJXISIQVRDY-FQEVSTJZSA-N 463.581 1.373 0 40 JDAB CN(CC(=O)N1CCCN(CC(=O)NC(C)(C)C)CC1)S(=O)(=O)c1ccc2ccccc2c1 14242649 SDOPUIFSRURVFO-UHFFFAOYSA-N 474.627 1.909 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)c(=O)[nH]c1=O 14655289 WHHSXZCHURMWMW-UHFFFAOYSA-N 465.576 1.534 0 40 JDAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nccnc21)NCc1ccc2c(c1)OCO2 16841568 JWCYGRFNVXYKIG-UHFFFAOYSA-N 463.425 1.186 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 22226747 WFWIZAVMPMGLTG-UHFFFAOYSA-N 452.544 1.294 0 40 JDAB CC(=O)Nc1cccc(-n2c(SCC(=O)O[C@@H]3CCS(=O)(=O)C3)nnc2C2CC2)c1 23139736 PFDAWZAHQZOMLL-MRXNPFEDSA-N 450.542 1.926 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1 32992573 FHVMBGXPIHFZMH-UHFFFAOYSA-N 457.508 1.495 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc(N2CCCC2=O)cc1 35361659 FUNCWORDWKEHLX-QFIPXVFZSA-N 464.522 1.736 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)CC1 70634917 PYJIJKLYMUFATO-UHFFFAOYSA-N 459.575 1.150 0 40 JDAB Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 224287529 FUQWQPHZTQVELF-UHFFFAOYSA-N 495.623 1.741 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1 224577038 ZUWCDXCEKVWEOH-UHFFFAOYSA-N 486.638 1.693 0 40 JDAB CCn1c(=O)oc2cc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H]3C(=O)NC)ccc21 257259316 KXUIMARWRSWNGO-HXUWFJFHSA-N 451.527 1.485 0 40 JDAB O=C(NC[C@]1(O)CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@H]1O)c1cnc[nH]1 585274452 XHEFXPGEVIYECV-ISKFKSNPSA-N 457.575 1.002 0 40 JDAB COc1ccc(C(=O)N2CCN(C(=O)c3cccc(F)c3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1 5434080 NLTHSUNMTSQECO-LEWJYISDSA-N 482.512 1.196 0 40 JDAB biogenic,in-vitro NS(=O)(=O)c1cccc(NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1 9318215 NNDZVTYXIAWLCZ-UHFFFAOYSA-N 459.311 1.126 0 40 JDAB CCn1cc(C(=O)NCC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2cc3c(cc21)OCO3 9435754 KCDWOWMBKAAFIG-UHFFFAOYSA-N 451.435 1.890 0 40 JDAB CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1 9509667 SQDDDQCPFPSSAS-UHFFFAOYSA-N 459.524 1.968 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1OC 9806925 VXIOCSDPBRKQCW-MRXNPFEDSA-N 481.596 1.394 0 40 JDAB CC(C)N(C(C)C)S(=O)(=O)c1ccc(NNS(=O)(=O)c2cc(C(=O)O)cs2)nc1 12513858 HBTDLUYQYWQOCR-UHFFFAOYSA-N 462.575 1.954 0 40 JDAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12882668 AEMKCJOUUUNURC-VHFIJRQBSA-N 468.623 1.995 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)cc1 13101703 NJROVNAMUGCTGT-QHCPKHFHSA-N 456.568 1.867 0 40 JDAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1)c1ccccc1 14235054 QXDOXHHVABRQOH-RXVVDRJESA-N 491.635 1.671 0 40 JDAB O=C(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCC1(N2CCOCC2)CCCCC1 14244181 SQNAJDNRSKEFAT-UHFFFAOYSA-N 485.412 1.991 0 40 JDAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 15558245 KBVFSKOSKYNKQY-UHFFFAOYSA-N 486.594 1.813 0 40 JDAB O=S1(=O)NC(c2ccc(Br)cc2)=Nc2ccc(S(=O)(=O)N3CCOCC3)cc21 15682402 JJLSWLNUMKSJAS-UHFFFAOYSA-N 486.369 1.840 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)CC1 15905617 WLTWHPDJANMQMI-OKFYXZINSA-N 454.479 1.503 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959702 HUDLJXRWAQSESW-NRGSMNHXSA-N 480.952 1.877 0 40 JDAB biogenic Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1 20638911 XGTYAYDIJOKXJD-JOCHJYFZSA-N 467.545 1.612 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)C1 22528661 OCFLJELMKSAOED-OAHLLOKOSA-N 467.573 1.339 0 40 JDAB Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21 22610528 VUJGAEQKKYZAIR-LBPRGKRZSA-N 458.906 1.498 0 40 JDAB COc1ccc(CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1OC 23296203 NFNZRLGILWLBFR-UHFFFAOYSA-N 462.572 1.442 0 40 JDAB CC(C)Cn1c(SCC(=O)NC(=O)NCCc2cccs2)nnc1N1CCOCC1 26665320 KCQKSRHIXYXACU-UHFFFAOYSA-N 452.606 1.993 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1c(C)oc2ncn(C)c(=O)c12 32747442 PMCDAERSGGHBCZ-ZDUSSCGKSA-N 476.511 1.578 0 40 JDAB Cc1nc(SCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c2c(C)c(C)sc2n1 35349187 ILPKVSGVTGZNTP-UHFFFAOYSA-N 463.629 1.712 0 40 JDAB O=C(CS(=O)(=O)CCCc1ccccc1)OCC(=O)N1CCN(C(=O)c2cccs2)CC1 40106452 VBYNUGURHYEPFI-UHFFFAOYSA-N 478.592 1.623 0 40 JDAB C[C@@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]1C 58018481 LTIUGJHFEFBDJN-BFYDXBDKSA-N 463.556 1.828 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 100772644 LIGPOFQPSUGLLW-WJWMFLMHSA-N 471.595 1.799 0 40 JDAB COc1ccc(CN(C)[C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]2O)cc1 257208154 BKYYPSWLUVKWHV-ZEQRLZLVSA-N 454.571 1.647 0 40 JDAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCN1C(=O)NC(C)(C)C1=O 257213662 CIOWZESKHABPRG-XMMPIXPASA-N 468.558 1.530 0 40 JDAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 408659556 STMPRSUGTUOCMM-KRWDZBQOSA-N 469.494 1.941 0 40 JDAB O=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1 575420224 ARUFTXDXYRUIES-JKSUJKDBSA-N 461.359 1.820 0 40 JDAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)CNS(C)(=O)=O)C2)C1=O 643561324 FQBKLVGKKZKVNL-QFIPXVFZSA-N 451.589 1.408 0 40 JDAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1 1363463 BGGDQIGEXUZYHU-INIZCTEOSA-N 481.596 1.985 0 40 JDAB NC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)sc2c1CCC2 2661990 LHJLZUWCQGXHGV-AWEZNQCLSA-N 495.554 1.810 0 40 JDAB CC(C)[C@@H](C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O 6190642 YSGQDVBNFAQROG-QFIPXVFZSA-N 492.569 1.232 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 8729229 GDADECCMLNUWJR-UHFFFAOYSA-N 468.480 1.754 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2[C@H]1c1ccc(Br)cc1 8828138 QDTZWIBUHOOPIC-OVHOFWQVSA-N 465.325 1.686 0 40 JDAB Cn1c(=O)c2c(nc(Cl)n2Cc2cc(=O)n3c(-c4ccccc4)csc3n2)n(C)c1=O 9128464 SNGRVHKPUJKCML-UHFFFAOYSA-N 454.899 1.872 0 40 JDAB CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1ccc(OC(F)F)cc1 9283364 JCQPLWFZISHSRB-UHFFFAOYSA-N 473.480 1.863 0 40 JDAB CCn1c(CSc2nnnn2C[C@H]2CCCO2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9416185 LLXFBHJOHSYQHK-OAHLLOKOSA-N 493.615 1.535 0 40 JDAB CCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 9429043 DUFCPRPJRUKZRA-QGZVFWFLSA-N 471.649 1.575 0 40 JDAB COc1cccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2-c2ccccc2)c1 9508011 XEXGCLNRPFFQGH-UHFFFAOYSA-N 478.534 1.898 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1ccsc1 9535101 LJEMKEVMODUDMU-UHFFFAOYSA-N 465.597 1.874 0 40 JDAB O=C(NCc1ccccc1F)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9576296 CHIQZWOGORCYMO-GOSISDBHSA-N 469.922 1.649 0 40 JDAB CC(=O)N1CCN(C(=O)CCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1 9642861 IUGXKUSRIXQVHA-UHFFFAOYSA-N 458.515 1.063 0 40 JDAB CCOC(=O)c1c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2c1CC[C@@H](C)C2 9704123 NDTBDTBFBGHIHQ-LLVKDONJSA-N 459.528 1.435 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NC[C@@H]2CCCO2)ccc1F 9748503 BAOFHKVPARAGNM-IRXDYDNUSA-N 455.552 1.479 0 40 JDAB O=C(Cn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9995884 ILSINWDKZKQACH-UHFFFAOYSA-N 488.591 1.977 0 40 JDAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)CC1 10386003 IFGSHCXBLYVACK-MRXNPFEDSA-N 461.950 1.763 0 40 JDAB COCCOc1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C(=O)O)cc1OC 12521394 KQMBIZXCKROPKA-UHFFFAOYSA-N 452.441 1.664 0 40 JDAB Cc1noc(C)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12529188 HTMDGSGILNVARL-UHFFFAOYSA-N 457.892 1.761 0 40 JDAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(N)s1 12537427 IRDFUPUKSHWCEE-UHFFFAOYSA-N 486.645 1.718 0 40 JDAB CN1CCN(c2ccc(NC(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)cn2)CC1 12614091 MIJFXDHCSZGKPI-UHFFFAOYSA-N 485.614 1.542 0 40 JDAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(I)cc1 12772203 QZNWBTXJWXKKMK-UHFFFAOYSA-N 487.319 1.876 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C1=O)OCO2 12806345 VYKCHTACNZQFAV-QFIPXVFZSA-N 453.407 1.752 0 40 JDAB O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 12822418 MICAPJNPHFXAPD-UHFFFAOYSA-N 457.508 1.609 0 40 JDAB COCCN(C(=O)COC(=O)c1sccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12868068 ZAEKIGVVEPKOSE-UHFFFAOYSA-N 472.523 1.373 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)cc1OC 13085482 ZNFSNYNMAYDHOX-HXUWFJFHSA-N 454.527 1.567 0 40 JDAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)C1(C)C 14186806 MURRWXWLZZFPGI-CTNGQTDRSA-N 462.616 1.990 0 40 JDAB Nc1c(N(Cc2ccccc2)C(=O)[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]c(=O)n1Cc1ccccc1 14671062 ACPDLIHEYWLMKQ-GOSISDBHSA-N 468.535 1.135 0 40 JDAB COc1cc2ncn(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC 20745925 AWKWYZHEOZKZIY-UHFFFAOYSA-N 466.494 1.487 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 22249505 IGNXGZCTHNLFHE-UHFFFAOYSA-N 495.627 1.034 0 40 JDAB COc1ccc(S(=O)(=O)NCCNC(=O)[C@H](CCSC)NC(=O)c2ccccc2)cc1 22971451 FTPZXFAIKANVDI-IBGZPJMESA-N 465.597 1.641 0 40 JDAB CC1(C)N=C(N)N=C(N)N1c1cccc(OCCOc2ccc(NC(=O)/C=C\C(=O)O)cc2)c1 31938846 BYDXLBOWVGIGGC-KHPPLWFESA-N 466.498 1.909 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(OC(F)F)cc1 32669968 CYJSUHQSFUUGGT-YPMHNXCESA-N 473.454 1.324 0 40 JDAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(OC)c(OC)c2)cc1 36592879 HNUCYPQZFWPBCS-GHTZIAJQSA-N 453.582 1.995 0 40 JDAB CN(CC(=O)Nc1ccc(CCN2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccc(F)cc1 58161440 HTIULYPWMWGFBF-UHFFFAOYSA-N 476.574 1.825 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 71892553 PHNHLYUFANMYHZ-SFTDATJTSA-N 483.656 1.171 0 40 JDAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)CC1 95360797 AASQCROQWVLDOG-UHFFFAOYSA-N 497.572 1.411 0 40 JDAB C[C@@H](C(=O)NCCO)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719911 XFXDSAVQMZOSIO-FQEVSTJZSA-N 487.622 1.930 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 408629729 GZMYSLANOSBCSK-UHFFFAOYSA-N 479.555 1.875 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 409113036 NFDLUKNNTBOTSQ-UHFFFAOYSA-N 477.539 1.055 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2619486 BWBMESXNJBWHGH-QHCPKHFHSA-N 484.534 1.040 0 40 JDAB Cc1csc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)n1 2632374 BNBLKXOAOCKOKQ-KRWDZBQOSA-N 466.585 1.866 0 40 JDAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 2654692 OAXIQGPKDYUDON-UHFFFAOYSA-N 483.369 1.894 0 40 JDAB CCCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(S(N)(=O)=O)ccc21 8826101 KDVFGHVJWSUPEM-UHFFFAOYSA-N 497.624 1.862 0 40 JDAB Nc1c(C(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)c(=O)[nH]c(=O)n1C1CC1 9111684 HYTHDPPZJNTUQS-UHFFFAOYSA-N 479.584 1.388 0 40 JDAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)Cn3c(=O)cnc4ccccc43)cc2)CC1 9125187 GLILYPBQFASKDV-UHFFFAOYSA-N 469.567 1.750 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)NCc3ccccc3)C2)cc1 9184115 YUDYEIKVJQHWID-HKUYNNGSSA-N 459.568 1.917 0 40 JDAB COc1cccc(CNC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 9409492 HCFODOILUNEGJE-UHFFFAOYSA-N 459.568 1.919 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccc(O)cc2)CC1 9512452 NUWMTIOCTKIORX-UHFFFAOYSA-N 458.540 1.146 0 40 JDAB Cc1nnc(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1 9517473 QBURUTJLEXBUFI-UHFFFAOYSA-N 461.573 1.966 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(C)cc2)c1 9576382 CBIUYJDAPNKZMU-FQEVSTJZSA-N 461.540 1.173 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 9576771 HQYBNTVCCUBGAJ-GOSISDBHSA-N 451.932 1.510 0 40 JDAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9666473 YOSSDSYSQFERBH-PXDATVDWSA-N 481.574 1.855 0 40 JDAB Cc1ccc(CNC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1 9708536 FZDCPIDLHJNOEJ-UHFFFAOYSA-N 471.579 1.959 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC(=O)N3)CC1 12322437 BQESSCFZLNHRPH-NSHDSACASA-N 462.869 1.329 0 40 JDAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)no1 12848074 BKHZOUVVJWALIJ-KFWWJZLASA-N 451.501 1.965 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 13165232 XWPZFMNYSTUQIJ-UHFFFAOYSA-N 486.660 1.082 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1OC 13725751 RJVXMYUNZLVREV-GFCCVEGCSA-N 468.509 1.595 0 40 JDAB CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21 14199711 ZQSYGZLGDZCPAA-UHFFFAOYSA-N 470.473 1.812 0 40 JDAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccncc2)CC1 15480223 FMPGTDDEHLHBER-UHFFFAOYSA-N 459.572 1.497 0 40 JDAB CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 19818701 ZLWKBJGMFBJVFV-QHCPKHFHSA-N 497.571 1.702 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1 20031899 LJLUQZIGWXXXLW-MRXNPFEDSA-N 467.569 1.060 0 40 JDAB COc1ccccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3OC)CC2)[C@H]1O 20463832 VIUKOSWLHHEJOX-UUFXTFJOSA-N 455.555 1.469 0 40 JDAB biogenic,in-vitro COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 20610534 RTLALERPMMDQFG-NARGUJOISA-N 482.924 1.453 0 40 JDAB biogenic COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(F)cc3)CC2)c1 20676638 XNOKOBOLOBUPTM-JOCHJYFZSA-N 483.544 1.312 0 40 JDAB C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 22799638 AKBCYSKBYNCADS-QGZVFWFLSA-N 487.651 1.809 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)NC[C@H]1CCCO1 23865809 LDKJWLAEGKWEQQ-HXUWFJFHSA-N 490.651 1.975 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(C)cc(-c2ccccc2)n1 24174497 PQQWJQKLDLPRIK-QGZVFWFLSA-N 462.597 1.696 0 40 JDAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC 26111893 WIONMATYSSCDPG-UHFFFAOYSA-N 453.542 1.640 0 40 JDAB O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 26536788 SJZKUCVDILGPER-UHFFFAOYSA-N 450.388 1.843 0 40 JDAB CS(=O)(=O)CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2C1)N1C(=O)c2ccccc2C1=O 29765317 RNJRTTDICLHMBR-BEFAXECRSA-N 456.520 1.453 0 40 JDAB CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1C 31700346 YPIDNZRSVAKGRA-UHFFFAOYSA-N 450.498 1.229 0 40 JDAB O=C(c1ccc(F)c(F)c1)c1ccccc1C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 32853756 INRAPIRLFMUMCC-INIZCTEOSA-N 476.501 1.915 0 40 JDAB CNC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 33738407 CCXXHIOAOJVUHK-MCEIDBOGSA-N 455.592 1.126 0 40 JDAB COc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)cc(OC)c1Br 58264080 SYCWANLZRSGMMM-KBPBESRZSA-N 461.378 1.848 0 40 JDAB Cc1nc2ccccn2c1C(=O)Nc1ccc(-n2nnn(CC(=O)NCc3ccco3)c2=O)cc1 77100286 JNNWTKAZGIZTFI-UHFFFAOYSA-N 472.465 1.547 0 40 JDAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(S(C)(=O)=O)cc1 223877085 VLVHGXJDFXGFNV-QGZVFWFLSA-N 479.624 1.658 0 40 JDAB CCn1cc(-c2n[nH]cc2C(=O)Nc2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)cn1 1628101442 RUSYYGRYUNDRPE-UHFFFAOYSA-N 450.547 1.756 0 40 JDAB NC(=O)C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1 662355 BKDZYRWNOUJBDY-OAHLLOKOSA-N 461.341 1.967 0 40 JDAB CCN(C(=O)COC(=O)c1cc(Br)c(O)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 3367395 XANPLXFBNWWOGS-LLVKDONJSA-N 450.307 1.356 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 3517672 XIGUXLAJMXWDNM-QFIPXVFZSA-N 477.542 1.900 0 40 JDAB CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1)C(N)=O 3840070 XKMSAKUKYNGQSZ-QBPKDAKJSA-N 488.463 1.143 0 40 JDAB biogenic,in-vitro COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1 6973662 MKWDLNPMGNBBLZ-UHFFFAOYSA-N 457.487 1.935 0 40 JDAB CC(=O)Nc1nc(SCC(=O)NC[C@@H]2CCCO2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518267 HVALWLGNEKOVBZ-AWEZNQCLSA-N 463.491 1.507 0 40 JDAB CS(=O)(=O)CC[C@H]1NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 9578859 IMNQFAMUHIPYKK-MRXNPFEDSA-N 493.563 1.408 0 40 JDAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665867 HTUXADJOWNLOQR-UHFFFAOYSA-N 486.467 1.294 0 40 JDAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12783561 YRUDNOZZAMBVNY-IBGZPJMESA-N 482.603 1.977 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 12922619 VJNCTBUNWMXNSI-FGZHOGPDSA-N 473.643 1.682 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3=CCCCC3)C3CC3)CC2)cc1 13128662 VXXFTNAHHJHMIT-UHFFFAOYSA-N 482.628 1.089 0 40 JDAB O=C(CN1CCN(C(=O)CSc2nnnn2-c2ccc(O)cc2)CC1)Nc1cccc(F)c1 13164665 YBGNIOAEPIYLJP-UHFFFAOYSA-N 471.518 1.382 0 40 JDAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc3c(c2)OCO3)no1 13505877 APHMOPJAFGGORV-QGZVFWFLSA-N 472.498 1.754 0 40 JDAB COc1ccccc1[C@H](C)NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 14233678 XPEBAWPNRMLXSB-HOCLYGCPSA-N 452.554 1.652 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 14237438 XEPMTPPLKYZZGG-UHFFFAOYSA-N 471.579 1.837 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)C1 14324195 FITDLFMGDIZPRC-BGYRXZFFSA-N 483.613 1.192 0 40 JDAB O=C(CN1CCN(C(=O)CN2CCOCC2)CC1)NCc1ccc(-c2ccc(Cl)cc2)o1 21421551 WEQITJRDQHEITA-UHFFFAOYSA-N 460.962 1.693 0 40 JDAB COCCN(C(=O)CN1CCN(Cc2cccc3ccccc23)CC1)[C@H]1CCS(=O)(=O)C1 22915028 HIBYAMIFAZDQRM-QFIPXVFZSA-N 459.612 1.620 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)C1=O 23865262 GRWLXCKCWYMBLV-JWQCQUIFSA-N 475.505 1.354 0 40 JDAB CS(=O)(=O)CC[C@H](C(=O)NC[C@H]1COc2ccccc2C1)N1C(=O)c2ccccc2C1=O 29765320 RNJRTTDICLHMBR-HNAYVOBHSA-N 456.520 1.453 0 40 JDAB COc1ccc([C@H]2CC(=O)c3cnc4nc(N5CCC(C(N)=O)CC5)[nH]c(=O)c4c3C2)c(OC)c1 30903362 WPBMHKFBAAXQHT-CQSZACIVSA-N 477.521 1.950 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(=O)OC)c(=O)c3s2)C1 33141211 GJKHJNHPPSPTGZ-CQSZACIVSA-N 498.565 1.631 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c3)C2=O)o1 33423117 XYMFGYLHGWDAQO-XGICHPGQSA-N 478.801 1.585 0 40 JDAB C[C@@H](OC(=O)c1sccc1NS(C)(=O)=O)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 40138919 KEWHJPBJGVCOAW-MRVPVSSYSA-N 479.458 1.837 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc21 49487860 OFVYHVBPEAUBDC-IBGZPJMESA-N 492.623 1.589 0 40 JDAB COc1ccc2c(c1)O[C@]1(CCC(=O)N([C@H](C)C(=O)N3CCN(C(C)=O)CC3)CC1)CC2=O 57773388 LBORTBFZAZDMKZ-GYCJOSAFSA-N 457.527 1.491 0 40 JDAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1 62625868 CZLNHUGZGLCNCC-UHFFFAOYSA-N 483.594 1.910 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222414000 MWUISCHZYIHZAG-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2CC(=O)N2CCC(C(N)=O)CC2)cc1C 251171356 YNZJLIBQTAGWQV-YPAWHYETSA-N 483.613 1.468 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)[C@@]2(Cc3ccccc3)CN(C)CCO2)CCN1Cc1ccccc1 257276996 NWAGJCPVGRXHKY-ZEQKJWHPSA-N 450.583 1.389 0 40 JDAB O=C(O)CN(CC(=O)O)c1cccc(OCCOc2ccccc2N(CC(=O)O)CC(=O)O)c1 575319563 VBDNSRCCPOGLBC-UHFFFAOYSA-N 476.438 1.096 0 40 JDAB C[C@H]1COCCCCC2(CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)C(=O)N[C@@H](C)C(=O)N1 643564118 LCUMLUOFZGSTHG-HOTGVXAUSA-N 487.523 1.721 0 40 JDAB CN1CCC(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)CC1 2037946916 ZFIGNNYILOUWNN-XZOQPEGZSA-N 487.641 1.533 0 40 JDAB CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)COc4ccccc4)CO[C@H]23)nn1 5399198 DMLOBIBTBHKIDK-ZCAIMPEWSA-N 463.538 1.813 0 40 JDAB biogenic,in-vitro O=C(Cn1c(=O)n(CCC(=O)N2CCCCC2)c(=O)c2sccc21)NCc1ccccc1 9409939 YGOCAKKECHGKKU-UHFFFAOYSA-N 454.552 1.944 0 40 JDAB Cn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1[C@@H]1CCS(=O)(=O)C1 9465517 YBBQFMGZXHNGET-IAGOWNOFSA-N 498.652 1.025 0 40 JDAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)COC)[C@H]1CCS(=O)(=O)C1 9713664 IJNHFOBTQRURBK-GJZGRUSLSA-N 453.586 1.732 0 40 JDAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cn3nnn(-c4cccs4)c3=O)n2)s1 11234521 PZBXNMRUHWJLKA-UHFFFAOYSA-N 461.554 1.950 0 40 JDAB CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccc(Cl)cc2)n(C2CC2)c1=S 12898869 SZVBIROHPYNPTI-WSIUPNEHSA-N 484.962 1.098 0 40 JDAB COc1cccc(CN(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c1 13502729 SVVBTSVFSSXHCF-UHFFFAOYSA-N 471.535 1.912 0 40 JDAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 14142255 JEFCAWPYQZSXAA-VBKZILBWSA-N 487.534 1.727 0 40 JDAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 14253337 NRGIYGMZSMSYRL-SBUREZEXSA-N 491.516 1.948 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)c1 15884215 LMTDOYFBRGFXPH-UHFFFAOYSA-N 495.565 1.798 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)c1 15934946 URVBIUMJAYRDIX-UHFFFAOYSA-N 465.597 1.505 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)N1CCCCCC1 17169445 GYQKUJJWMDTSHQ-UHFFFAOYSA-N 458.519 1.869 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@@H](O)COc1ccc(F)cc1 17440335 PKOKAERYVONVSL-OAHLLOKOSA-N 454.414 1.222 0 40 JDAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1 18016694 QHDXYGROJVIEQO-DOMZBBRYSA-N 458.508 1.921 0 40 JDAB O=C(NCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1sc2ccccc2c1Cl 23846170 KTOKLLKUIVGCJJ-CYBMUJFWSA-N 455.989 1.616 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 23872962 ZQGXDXUGTAVVTL-UHFFFAOYSA-N 474.539 1.686 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3ccc(C)cc3[nH]2)c(=O)[nH]c1=O 25784466 NUYBXRUGJPXBPW-UHFFFAOYSA-N 460.560 1.875 0 40 JDAB O=C(CN1CCN(C(=O)CCNS(=O)(=O)c2cccs2)CC1)Nc1cccc(F)c1 36385532 CNXFBRIRARORSR-UHFFFAOYSA-N 454.549 1.339 0 40 JDAB COc1ccc(OC)c(NC(=O)C2CCN(C(=O)NC3CCN(S(C)(=O)=O)CC3)CC2)c1 40119528 SPXOJNAYKYJNGT-UHFFFAOYSA-N 468.576 1.488 0 40 JDAB COC(=O)/C=C1\SCC(=O)N1CCCN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 69929149 PWWBIAAMKZKUCG-ZHZULCJRSA-N 467.613 1.590 0 40 JDAB CC1(C)CC(=O)C2(NO[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]32)C(=O)C1 100913847 OKTWSSVCZSYRSV-KBPBESRZSA-N 488.850 1.751 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 102377881 XSASCHWXTZSBSE-HOTGVXAUSA-N 495.605 1.459 0 40 JDAB COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(C)=O)cc1OCC(N)=O 103084929 ZZDRKOOXZFMKPC-ODWBXXBOSA-N 493.541 1.148 0 40 JDAB CSc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1C(=O)N1CCOCC1 225263604 JUPMCNFOQHGKIP-HNNXBMFYSA-N 464.565 1.999 0 40 JDAB CC1(C)[C@H]2C[C@H]3Oc4c(ccc(O)c4C(=O)NCCN4C(=O)CSC4=O)[C@H](O)[C@@]3(O)[C@@H]1C2 257213196 CGNQXNYKURWTNL-MKVHLCPKSA-N 462.524 1.409 0 40 JDAB C[C@@]1(O)COCC2(CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)C[C@H]1n1cnc2c(N)ncnc21 257306095 SSXCLUHSTYYHBO-WZONZLPQSA-N 476.541 1.920 0 40 JDAB O[C@H]1CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@H]1N1CCN(c2ccccc2)CC1 257331403 XSRUUSMFLPORET-SVBPBHIXSA-N 466.626 1.765 0 40 JDAB COc1ccc(Br)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 409275663 LBZOWHJPSAARHA-NARAOEGZSA-N 480.267 1.723 0 40 JDAB COC(=O)c1cccc(C(=O)N2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2)c1 514289470 LSZQGWLECJDXMT-FCHUYYIVSA-N 453.514 1.758 0 40 JDAB biogenic,in-vitro COCc1nnc(NC(=O)CN2CCO[C@]3(CC=CCc4ccccc4OCCNC3=O)C2)s1 2037885099 YMOYNDDLXAYJIV-HSZRJFAPSA-N 487.582 1.392 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 1332960 FAUICJUHJZKAIG-UHFFFAOYSA-N 477.608 1.926 0 40 JDAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 3016185 ATAWIUQVGXMLMB-NRFANRHFSA-N 493.582 1.318 0 40 JDAB COc1cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCCCC4)[C@H]3S2)cc(OC)c1 8636529 YSUMOZGQHBAZKP-HGJUEJDCSA-N 478.615 1.300 0 40 JDAB biogenic,in-vitro CC[C@@]1(C)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O 8727103 UIYQLXAOMHLJKX-GOSISDBHSA-N 476.477 1.858 0 40 JDAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1nc2nccc(C)n2n1 8825485 DFALWKNWKHRLAE-UHFFFAOYSA-N 484.513 1.862 0 40 JDAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9119769 ORPBYMACQULXMM-UHFFFAOYSA-N 451.570 1.548 0 40 JDAB O=C(COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 9584934 ZEGAHIGJQOGYTP-GOSISDBHSA-N 460.508 1.818 0 40 JDAB CNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 9603834 NBLYUZRWQNVACT-UHFFFAOYSA-N 459.524 1.857 0 40 JDAB NC(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)NC(=O)c1ccccc1Cl 9704457 ZVTBPNATVOOODL-UHFFFAOYSA-N 478.943 1.399 0 40 JDAB CCN(C(=O)COC(=O)c1ccccc1NC(=O)CSc1nccn1C)[C@H]1CCS(=O)(=O)C1 11391938 CQHHYCYUWQAUDB-HNNXBMFYSA-N 494.595 1.343 0 40 JDAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccnc2)cc1 12411903 WUWBCHGCWLTZBH-QGZVFWFLSA-N 469.523 1.750 0 40 JDAB COc1ccc(NC(=O)CCNC(=O)c2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1 12685726 NEYIQKHIYFUWRC-UHFFFAOYSA-N 461.540 1.783 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1 12702681 PIRQZYYLRMTLCX-OAQYLSRUSA-N 468.514 1.568 0 40 JDAB CCCn1c(N)c(N(CCOC)C(C)=O)c(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c1=O 13095658 OYAHOGOBENXLTG-UHFFFAOYSA-N 457.531 1.129 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1cnn(C)c1C 13959680 AHHFSOZHQSBVQP-RPXHZFJKSA-N 498.561 1.476 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1C 15933605 MGIQDMSXDDQLCT-YOEHRIQHSA-N 465.528 1.210 0 40 JDAB C[C@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 16748375 NVVARLIDUQYWEH-KNBMTAEXSA-N 484.530 1.129 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 20032693 YFOXWPPCVMNEIX-UHFFFAOYSA-N 495.623 1.807 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1OC 24993189 DUPDLBRHQFCTJX-ZDUSSCGKSA-N 482.584 1.198 0 40 JDAB O=C(CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1-c1ccccc1 40149531 LTZHAOSMHPJBNG-IBGZPJMESA-N 477.608 1.427 0 40 JDAB COc1ccc(N2C(=O)CN(CCc3cc(OC)ccc3OC)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55408614 PWJJZUUPGPEYFB-LEWJYISDSA-N 460.552 1.769 0 40 JDAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(OC)c1 57313009 COTIVXMUOIEXAY-UHFFFAOYSA-N 478.596 1.912 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2ccc(C)cc23)cc1 59487387 SWOMZIXPSLMSBL-OSWMTFESSA-N 450.495 1.811 0 40 JDAB biogenic CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3s2)C1 67226382 DBYJDPYIRIGVOQ-CQSZACIVSA-N 490.536 1.800 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@@H](C)C4)nc(=O)c32)cc(C(=O)OC)c1 139084861 MJGDYCMWHKAJIQ-MLGOLLRUSA-N 497.508 1.644 0 40 JDAB CSc1ccc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1C(=O)N1CCOCC1 225263565 JUPMCNFOQHGKIP-OAHLLOKOSA-N 464.565 1.999 0 40 JDAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC 409130447 HVEHKDACFMKWEE-MHWRWJLKSA-N 450.469 1.142 0 40 JDAB COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NC(=O)NCc4ccccc4)[C@H]4CO[C@@H]3O4)c2cc1OC 1534639845 KWRSRRMIXWZSIU-CSEOROSGSA-N 454.483 1.579 0 40 JDAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1OCCNC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O 2037879715 MGCSKKYCHSZSPZ-LJHODMEESA-N 471.982 1.812 0 40 JDAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 4301930 UEJAQANSSCFOGH-BEFAXECRSA-N 453.561 1.127 0 40 JDAB CCCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nc2c1c(=O)n(C)c(=O)n2C 6162568 RKEDDVMYXDGUGP-UHFFFAOYSA-N 480.572 1.516 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3F)c2=O)=C(C(=O)OC)[C@@H]1c1ccccc1F 8448681 VGKBGCBLZFPELL-ABPVARSCSA-N 484.480 1.438 0 40 JDAB CCCCN(C(=O)CCCN1C(=O)c2ccccc2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O 9120170 CHSABLXPSGYFSR-UHFFFAOYSA-N 455.515 1.738 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1c[nH]c(C(=O)N2CCCC2)c1 9216708 ZJCKCEZJUWDMPJ-UHFFFAOYSA-N 464.569 1.642 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c(=O)[nH]c1=O 9486987 PTWFLBGEUHXSTE-HNNXBMFYSA-N 477.587 1.616 0 40 JDAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1 9506862 PKABCOIJPXDSEP-OAHLLOKOSA-N 467.569 1.154 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nnc(-c3cccc(F)c3)n2)c(=O)[nH]c1=O 9865969 OJKYUDWIDUWMCA-UHFFFAOYSA-N 492.515 1.945 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 10474224 ASDWMAMMFRHRBU-JZXOWHBKSA-N 468.572 1.956 0 40 JDAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)c1 12535598 MWYBTQRCIIALEN-NRFANRHFSA-N 475.505 1.974 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 12558559 JXUWQAZIHJCLNS-UHFFFAOYSA-N 450.948 1.926 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1 12750645 YTSJWXBHLVNSCE-ZDUSSCGKSA-N 452.460 1.836 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 12757379 YCGDDGCQMHBSDP-APWZRJJASA-N 465.572 1.898 0 40 JDAB CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2Cl)n(C(C)C)c1=S 12776690 AWTOOBSHBPSCSV-WSIUPNEHSA-N 486.978 1.344 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)[C@@H]1CCS(=O)(=O)C1 12809351 HMRPSOZKPKAIAA-TZMCWYRMSA-N 458.920 1.605 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 13116023 MRRWBNGSBWTDSY-BSEYFRJRSA-N 464.478 1.989 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 13573168 GZJBIYXWGMQONE-IHSNIMORSA-N 482.400 1.959 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)c1 13726703 OILWQAIHPDNSHN-ZDUSSCGKSA-N 452.510 1.895 0 40 JDAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 13845041 BGLUYBFMKCMMDN-UHFFFAOYSA-N 483.529 1.805 0 40 JDAB CCN1CCN(C(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 14167741 UYXRRONYSMAJBF-AVRDEDQJSA-N 463.534 1.990 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 14245753 MESNYZLBBADKLH-QGZVFWFLSA-N 470.573 1.770 0 40 JDAB COc1ccc(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCOCC1 14248956 PGQRHNUYWZNFMY-UHFFFAOYSA-N 473.551 1.790 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010300 JRGUGONXPQSHRF-SYSFZUQMSA-N 484.915 1.974 0 40 JDAB CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc12 16872772 QKPVPHCQYMYQBU-ZIAGYGMSSA-N 463.585 1.580 0 40 JDAB CC(=O)N1CCc2cc(NC(=O)COC(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)ccc21 19353135 GJFBYORBIMSMIC-UHFFFAOYSA-N 454.414 1.733 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 22358495 BGAOXWXBKLHIQI-IBGZPJMESA-N 480.612 1.517 0 40 JDAB C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3ccccc3Br)CC1)CS2 24957453 IWNUAEASJBXZLF-KDOFPFPSSA-N 488.429 1.736 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC[C@@H]2CCCC[C@H]21 35349142 JBKPPULHPCJIDB-AZUAARDMSA-N 463.600 1.945 0 40 JDAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@@H]32)ccc1O 100872086 OVDSQHZLEDMWIU-DKJNLOIQSA-N 488.543 1.709 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc21 103553167 JYSROLVWLITDBN-CALCHBBNSA-N 462.524 1.300 0 40 JDAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1OC 216436952 XOARYSFEBHPARH-UHFFFAOYSA-N 450.513 1.663 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 222745123 BQFJYIXIFMYSFX-UHFFFAOYSA-N 485.584 1.188 0 40 JDAB COc1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224479460 WHXCMMGHBQLMEV-QGZVFWFLSA-N 464.540 1.679 0 40 JDAB CC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 225563756 JZUYHNRYABCEOZ-HXUWFJFHSA-N 466.581 1.992 0 40 JDAB Cc1nc2ccccc2n1CCC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)ncnc32)C1 257247790 JANAYNNGCMSVOP-TUVUNVSASA-N 464.530 1.042 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC1 408610439 UIBIIFSEVYCUTO-UHFFFAOYSA-N 467.569 1.772 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1C 409369275 AKUJOXUVXWWZFX-HNNXBMFYSA-N 467.569 1.690 0 40 JDAB CS(=O)(=O)Nc1ccccc1CNC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 1115846152 XXZPQWSOWALJSD-UHFFFAOYSA-N 468.557 1.401 0 40 JDAB CC(=O)N1CCN(C(=O)c2ccncc2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615162177 TYOUDRLMRODDDD-VABKMULXSA-N 463.575 1.112 0 40 JDAB Cc1cc(OC[C@H](N)C(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)cc1C 2037879583 FXJHXJVAVKSLHE-FKBYEOEOSA-N 485.581 1.568 0 40 JDAB C[C@H](C(=O)OCCOCC(=O)OCCOCC(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1 2061000672 IYXNXFJWJWUFFK-LPHOPBHVSA-N 450.484 1.906 0 40 JDAB Nn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccco1 8719240 WMIBMJUZDDJOPQ-UHFFFAOYSA-N 498.974 1.657 0 40 JDAB NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 8775047 AFUDKCNNYAHZTH-MRXNPFEDSA-N 457.599 1.254 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 9670700 LRVHADRVKNMREC-RUZDIDTESA-N 482.512 1.875 0 40 JDAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@]12C(=O)N(C)c1ccccc12 9708757 BJZJGVHPINADJB-VWLOTQADSA-N 458.474 1.598 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nnc(-c2ccccc2Cl)n1 9713919 FRXBSMFLEPHQMW-UHFFFAOYSA-N 476.946 1.962 0 40 JDAB O=C(CSc1nnc(CN2CCCC2)o1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9812636 JBIADCWHICGQOR-UHFFFAOYSA-N 467.573 1.417 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)COc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708175 MUKPNFZZLPQCKK-UHFFFAOYSA-N 477.537 1.440 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)cc1OC 13150541 SEPGBRWHSXRERH-NRFANRHFSA-N 493.568 1.512 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14113336 BFXXLMAAWMSDFU-GOSISDBHSA-N 455.602 1.309 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1 16033039 JRIUJIJAVODGTL-UJAPCULTSA-N 462.506 1.190 0 40 JDAB biogenic C[C@@H](OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C(N)=O 18461515 KZRMHEGEIVRMLB-MAPOIHHNSA-N 489.594 1.895 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)CC1 22610443 QNXRGNIOZOIQAJ-CYBMUJFWSA-N 494.430 1.435 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(Cc3cccs3)CC2)c(N)n(Cc2ccccc2)c1=O 22804583 BLMXGVPTCSABPX-UHFFFAOYSA-N 467.595 1.722 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(Cc2cccs2)CC1 22807799 SPQSJZRFSANSIZ-UHFFFAOYSA-N 478.640 1.834 0 40 JDAB CCCCn1c(COC(=O)CNC(=O)Cc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 32560756 ZDVYGYKGIRMKTG-UHFFFAOYSA-N 458.540 1.886 0 40 JDAB Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 36653515 LZHSGQZTLNSYTD-MRXNPFEDSA-N 495.540 1.499 0 40 JDAB CCOc1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1S(N)(=O)=O 40106637 FEFMKGQVBAEPNR-UHFFFAOYSA-N 458.496 1.621 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCCO3 57640525 NSTSRFOIAWDWNS-UHFFFAOYSA-N 480.500 1.858 0 40 JDAB CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)c(Br)c1 62569501 SATPUDGTGSCUTL-UHFFFAOYSA-N 498.421 1.666 0 40 JDAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)n3nc(-n4cccn4)ccc3=O)cc2)nc(C)n1 70637671 QZDSKGMREHKGKK-HNNXBMFYSA-N 494.537 1.836 0 40 JDAB C[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2N1 80338673 HUUXMQAANHUHKV-TVQRCGJNSA-N 461.422 1.634 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222460392 AFNHEQOFHYACNK-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222699395 ZEEBCOMOYNLPFG-LJQANCHMSA-N 489.594 1.640 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(F)c1 224295553 LOIJNBIBXIGYRI-UHFFFAOYSA-N 499.586 1.571 0 40 JDAB CC(=O)N1CCN(Cc2ccc(OCCN3CCNC3=O)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 257218767 DEISSKUZTBQNQT-MHZLTWQESA-N 496.608 1.873 0 40 JDAB CC(=O)NCc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1 575422591 NMGZHYHBXJFIIU-GOSISDBHSA-N 465.553 1.040 0 40 JDAB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)NC[C@@H]1CCCO1 8904294 JBACSWAOFUJOCM-HIFRSBDPSA-N 461.569 1.917 0 40 JDAB O=C(Cc1cn2ccsc2n1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9319103 IBLFCMHQPBYBKO-CYBMUJFWSA-N 454.555 1.042 0 40 JDAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2 9461762 UYJOGMBQGDAJEL-UHFFFAOYSA-N 482.971 1.726 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2N1 10151866 CCPDZOACDVLKQS-UHFFFAOYSA-N 478.454 1.217 0 40 JDAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 10350255 RSDSGKXSLPVNDE-IAGOWNOFSA-N 479.628 1.538 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 11318658 KNUSPKQFAJLZOO-CYBMUJFWSA-N 454.526 1.524 0 40 JDAB C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 12520324 MEVIYJOTLZNFKT-MNOVXSKESA-N 482.324 1.550 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)nn1 12541953 BTTNKAIALMDJBY-UHFFFAOYSA-N 466.479 1.635 0 40 JDAB CCS(=O)(=O)N1CCC(NC(=O)[C@H](CCSC)NS(=O)(=O)c2cc(C)ccc2C)CC1 12771016 OALLGVVJTOVNLP-SFHVURJKSA-N 491.701 1.634 0 40 JDAB O=C(C[C@@H]1NC(=O)N(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C1=O)N1CCOCC1 12898431 KXEDTIPYNXVJQW-CTNGQTDRSA-N 453.495 1.263 0 40 JDAB O=C(NCc1nnc2n1CCC2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12910885 ICIXOVQXCXQULI-UHFFFAOYSA-N 469.365 1.203 0 40 JDAB COc1ccccc1CCNS(=O)(=O)c1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1OC 13683288 MGVZEPZIPZZWBU-CQSZACIVSA-N 468.553 1.537 0 40 JDAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)cc1 13690238 SETLLDLVNYUAKN-ZDUSSCGKSA-N 452.510 1.895 0 40 JDAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 14201437 VDGFIKRULABIQT-QWHCGFSZSA-N 465.915 1.911 0 40 JDAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc3ccccc23)CC1 19821074 XJRVYWFHSHGMJR-OAQYLSRUSA-N 481.553 1.270 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 20638783 HIAUBUNDTOVWDE-HSZRJFAPSA-N 463.582 1.468 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(Cc4ccccc4)CC3)N2)cc1 22572361 BGKGSSNARHGMAE-NRFANRHFSA-N 463.538 1.864 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1 22751720 NWLUWKXAUIBISN-KNQAVFIVSA-N 493.516 1.479 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1cccc(F)c1 22919442 DCHMEICYGWFHSG-JOCHJYFZSA-N 494.633 1.730 0 40 JDAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N3CCC[C@@H](C(N)=O)C3)nc2c1 24146021 OGEMLTOLOYZWRX-OAHLLOKOSA-N 460.556 1.655 0 40 JDAB C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3ccccc3Br)CC1)CS2 24957458 IWNUAEASJBXZLF-KBXCAEBGSA-N 488.429 1.736 0 40 JDAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@]1(C)CCS(=O)(=O)C1 32971015 APLUKBVPCDUHJM-OAQYLSRUSA-N 464.565 1.754 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 34892196 DJDOTTNNUJUFLR-JZXOWHBKSA-N 451.545 1.508 0 40 JDAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)N(C)CC(=O)N1CCOCC1)CC2 35336587 PYHPVJHNLYIHIP-SANMLTNESA-N 467.566 1.969 0 40 JDAB CC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 72260130 HVXBMPJVLGQHLA-UHFFFAOYSA-N 451.314 1.447 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225203285 FLYROQNDOZKBAR-INIZCTEOSA-N 450.536 1.602 0 40 JDAB COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1 225725047 HVTKOLXWMNRVOE-UHFFFAOYSA-N 470.598 1.984 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1OC 408650943 CLCOXPZLFWSZOD-MAUKXSAKSA-N 469.494 1.618 0 40 JDAB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(OC)c(OC)c2)C1 408652145 FKXDRRGRENLWSJ-HNNXBMFYSA-N 471.466 1.388 0 40 JDAB C[C@@H]1Oc2ccc(C(=O)C[S@@](=O)CC(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)cc2NC1=O 586355341 FVDICBHZBPLSPA-LQQPKYRDSA-N 456.476 1.940 0 40 JDAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8672439 GGBHEXCORSEWLJ-UHFFFAOYSA-N 466.537 1.914 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](NC(=O)OC2CCCCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8742080 ARWUCSPNSYGWNY-LJDSDSDDSA-N 473.475 1.128 0 40 JDAB biogenic,in-vitro O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9304662 VTVGEHQAGTXSHQ-NRFANRHFSA-N 463.490 1.574 0 40 JDAB CCCCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O 9510309 WNAKQTFTYOQWHV-UHFFFAOYSA-N 457.556 1.931 0 40 JDAB COc1ccc2[nH]cc(CCNC(=O)C(=O)Nc3ccccc3C(=O)N3CCOCC3)c2c1 9530482 OFULUACRSNKSHO-UHFFFAOYSA-N 450.495 1.946 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2-c2cccc(F)c2)c(N)n(Cc2ccccc2)c1=O 9884894 PYVJTJJCJIUSEK-UHFFFAOYSA-N 481.513 1.750 0 40 JDAB CCCC(=O)N1CCN(C(=O)c2cn(CCOC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666206 MFSRFCMNBPUISZ-UHFFFAOYSA-N 451.527 1.870 0 40 JDAB O=C(N[C@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl 12375338 KYZYNYJKUXQHDJ-FQEVSTJZSA-N 480.926 1.500 0 40 JDAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)cc1 12420405 KDVJKIJVJGRMAQ-QFIPXVFZSA-N 488.422 1.928 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)c(OCC)c1 13009275 HWOHLGZYHYEFEF-UHFFFAOYSA-N 458.544 1.971 0 40 JDAB O=C(c1ccc(OCC(F)(F)F)nc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14278227 BYJUHNHHKDEIEN-UHFFFAOYSA-N 487.456 1.941 0 40 JDAB O=C(CCCNC(=O)NC1CCCCC1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 14848651 BXUUMZUTVHTJGH-UHFFFAOYSA-N 466.604 1.736 0 40 JDAB CCCCN(C(=O)CCC(=O)OCC(=O)NCc1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O 16043516 AJVKCBXMKXJISZ-UHFFFAOYSA-N 487.557 1.302 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(Cc3ccsc3)CC2)cc1S(=O)(=O)N1CCOCC1 22781974 PGBJJCHCCDBVEG-UHFFFAOYSA-N 478.640 1.834 0 40 JDAB Cc1c(NC(=O)CCSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(=O)n(-c2ccccc2)n1C 22988671 WZMGXVULGIYKGP-OAHLLOKOSA-N 491.595 1.966 0 40 JDAB COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 25329408 OJMJBUWNCPCVSW-HXUWFJFHSA-N 491.610 1.278 0 40 JDAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 27218210 MXCORFPPVGQURY-UHFFFAOYSA-N 456.524 1.302 0 40 JDAB CCCn1c(N2CCN(C(=O)COc3ccccc3OC)CC2)nc2c(C)nn(C)c2c1=O 28559175 ZLXWUVBKVPEBPS-UHFFFAOYSA-N 454.531 1.585 0 40 JDAB OCc1ccc(CN(Cc2ccc(CO)o2)C2(Cc3cc(CN4CCOCC4)on3)COC2)o1 72321906 OWCFXEJOSUKRHF-UHFFFAOYSA-N 473.526 1.691 0 40 JDAB biogenic,in-vitro CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224033674 UVTSNPUMEWPBQM-SFHVURJKSA-N 476.599 1.861 0 40 JDAB Cc1ccc(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1 256028131 VEKRXZUXYMBXRY-AZUAARDMSA-N 469.494 1.846 0 40 JDAB CCOc1ccc2nc(NC(=O)CN3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)sc2c1 257330888 XQKSRHMEWADMDS-PXNSSMCTSA-N 468.601 1.494 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 408705085 XZZCSQCYIREXEY-CYBMUJFWSA-N 492.506 1.824 0 40 JDAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)cc2)cc1 409393450 WRDVSXLXPHQRDS-UHFFFAOYSA-N 461.540 1.989 0 40 JDAB CC(C)NC(=O)N1CCN(C(=O)c2cccnc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 4277879 HSEVMMURYYEEDC-PMACEKPBSA-N 472.590 1.267 0 40 JDAB biogenic,in-vitro O=C(CNC(=O)C(=O)NCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8883072 YWTDGHMXHHTLJO-UHFFFAOYSA-N 472.567 1.622 0 40 JDAB CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 9061008 XEFXKVGPWXXDIZ-AAEUAGOBSA-N 450.355 1.751 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)c1 9462330 ROGPGUNQONHIHD-UHFFFAOYSA-N 485.465 1.450 0 40 JDAB Cn1cnc2c1c(=O)n(CC(=O)N(C[C@H]1CCCO1)c1nc3ccccc3s1)c(=O)n2C 9468020 LOGOXCMVSCQQHR-CYBMUJFWSA-N 454.512 1.256 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2C)c1 9577815 XOOHHNAPZDYRPV-OAQYLSRUSA-N 459.568 1.782 0 40 JDAB O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9665032 ORLYOJVKDOMFGM-UHFFFAOYSA-N 474.568 1.473 0 40 JDAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 9884569 LMIAPIDUNIQJAT-FQEVSTJZSA-N 495.985 1.644 0 40 JDAB CN(CCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C)Cc1ccccc1 10109017 DSBPOXMEBBSVLQ-UHFFFAOYSA-N 457.538 1.790 0 40 JDAB CC(=O)N[C@@H]1[C@@H](Oc2nc3cc(C)ccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11859887 SQBVBQXRQDPFLU-WRTQPQOASA-N 478.454 1.171 0 40 JDAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)N1CCCC1 12322340 YMLRFUCZBRALKP-KBPBESRZSA-N 451.574 1.219 0 40 JDAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(=O)N3CCOCC3)cc2)cc1 12557244 WWAYZEGBNNVGCF-UHFFFAOYSA-N 461.540 1.865 0 40 JDAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(C)on2)CC1 12685444 XZQVELIPSAKRLF-UHFFFAOYSA-N 463.560 1.398 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2n[nH]c(=O)c3ccccc23)c(=O)[nH]c1=O 13016349 AVYQBPNLGMVLQE-UHFFFAOYSA-N 450.455 1.595 0 40 JDAB CN(C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@H]1CCS(=O)(=O)C1 13129235 UONGNFDVOBKTSN-KRWDZBQOSA-N 456.948 1.381 0 40 JDAB CCOc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1S(=O)(=O)N1CCOCC1 15176936 PBMREVQTAGBNDE-UHFFFAOYSA-N 477.539 1.240 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3sccc3C(N)=O)c2)C[C@@H](C)O1 17017844 DHEPYLUTFROWQG-MGPQQGTHSA-N 495.579 1.829 0 40 JDAB CC(C)n1nccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19111954 XBHQXZLATGZEIZ-CQSZACIVSA-N 463.589 1.802 0 40 JDAB CNC(=O)NC(=O)CSc1nnc(-c2nnn(Cc3cccc(C)c3)c2N)n1C[C@H]1CCCO1 19897438 BZKIDMMDWXXYGJ-OAHLLOKOSA-N 485.574 1.202 0 40 JDAB COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 20083999 FJWPWYICUVIINZ-OAQYLSRUSA-N 493.524 1.310 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 22791085 AVHFXSLGGGLXCI-QFIPXVFZSA-N 461.628 1.697 0 40 JDAB CCN(CC)C(=O)CN1CCCN(CC(=O)NCc2cc(OC)c(OC)cc2OC)CC1 31578066 BFJHAEMQJQNZOW-UHFFFAOYSA-N 450.580 1.205 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(C)cc4)c(=O)c3s2)C1 33141256 JZPCGIXKKVEKPN-KRWDZBQOSA-N 468.583 1.830 0 40 JDAB Cc1cn([C@@H]2O[C@](CO)(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O)c(=O)[nH]c1=O 34609899 UMKZDOQLPWHEEH-SWXWDQRWSA-N 468.506 1.268 0 40 JDAB COC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2 40122753 GRRIHQRODPOEJZ-UHFFFAOYSA-N 454.844 1.737 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC)c1)C(=O)N2 64965745 AWPBBGWIHCDXLH-UHFFFAOYSA-N 457.508 1.582 0 40 JDAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(CC(=O)N4CCCCC4)CC3)nc2N)cc1 71772080 NKENDABBDHNCEB-UHFFFAOYSA-N 474.587 1.035 0 40 JDAB COc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)n3nc(C)cc3C)CC2)c1 98212033 USLBIDMLZFKVIX-UHFFFAOYSA-N 458.544 1.441 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)cc1 102228422 YNCOWJDTNAWQPA-KDURUIRLSA-N 461.540 1.078 0 40 JDAB COCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 113935657 MSWYEPCYEXWQTE-UHFFFAOYSA-N 468.528 1.679 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 224156695 GVROAABLIRJQMQ-UHFFFAOYSA-N 469.585 1.782 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)CC3(CC(=O)O)CCCC3)CC2)OC[C@@H]1n1ccc(O)nc1=O 257295380 QYBYEMBYDCLNCF-KKSFZXQISA-N 463.531 1.448 0 40 JDAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 408663734 BJPVLVZBBTYTQH-INIZCTEOSA-N 485.493 1.778 0 40 JDAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9155147 OQDZRLVPLKRHKB-RDJZCZTQSA-N 498.652 1.105 0 40 JDAB Cc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9576313 ZJWDTXVPBTWSII-IBGZPJMESA-N 465.959 1.818 0 40 JDAB O=C(NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 9619654 ZSZFWARTNHQPMD-UHFFFAOYSA-N 463.487 1.207 0 40 JDAB COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1 9672419 FFDKZICYZYXLIV-UHFFFAOYSA-N 461.540 1.805 0 40 JDAB Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1C[C@H]1CCCO1 9713148 ATLIOQDBSUFWLF-QGZVFWFLSA-N 451.483 1.380 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 9764188 YMZYHQBUYFZIKC-OAQYLSRUSA-N 477.970 1.951 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)CC1 12522167 NOEVQUTYFZCCHY-MRXNPFEDSA-N 484.644 1.300 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c2ccccc2O1 12934339 GLGSTRWZMXCHOR-DNVCBOLYSA-N 468.535 1.388 0 40 JDAB CCN(CC(=O)NC(C)C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 13095389 MKXFKTXLGDUDCK-IBGZPJMESA-N 453.337 1.589 0 40 JDAB COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)cc1OC 13371532 LEKQUUXOGXHZHH-PXNSSMCTSA-N 457.545 1.615 0 40 JDAB Cc1cc(C)n2c(SCC(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)nnc2n1 14165132 ZSNLYGYRSXUQQC-NRFANRHFSA-N 453.528 1.808 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 15718221 VYSVLYNKIADKRO-UHFFFAOYSA-N 451.570 1.455 0 40 JDAB Cc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013372 IMEALTSVIZXWSZ-NARGUJOISA-N 450.470 1.320 0 40 JDAB COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1=O 16695623 YLMFZSHXUOJBEP-FDDCHVKYSA-N 479.533 1.867 0 40 JDAB Cc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 16752701 AGRIEOYSTIJTMB-CQSZACIVSA-N 457.961 1.671 0 40 JDAB COc1cn(CC(=O)NCc2ccccc2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 16974527 QLKOFONGLYQSRP-UHFFFAOYSA-N 464.522 1.724 0 40 JDAB C[C@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 21591014 BBAGMQALOOXJNN-HNNXBMFYSA-N 485.518 1.733 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)cc1 22531096 VMKSWUJUUWLIKM-UHFFFAOYSA-N 488.676 1.328 0 40 JDAB Cn1c(Nc2nc3c(=O)[nH]c(N)nc3n2[C@H]2C[C@H](O)[C@@H](CO)O2)nc2ncc(-c3ccccc3)cc21 31424866 UHVGJHQDVDVQHH-ARFHVFGLSA-N 489.496 1.035 0 40 JDAB in-vitro COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1)C(=O)OC 31811215 KKFYYBMTFUVOEY-WMLDXEAASA-N 465.304 1.934 0 40 JDAB CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 32745411 PYHXQBWPFAIPMN-UHFFFAOYSA-N 457.414 1.963 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccccc1Cl 34852008 DNBVJOJGHNYLOX-UHFFFAOYSA-N 465.959 1.734 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 35392974 JAVQJKPIYOIARS-GOSISDBHSA-N 483.637 1.275 0 40 JDAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccccc2OC[C@H]2CCCO2)CC1 40050687 AZCDQTREHJODCX-OAHLLOKOSA-N 467.569 1.449 0 40 JDAB O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1C[C@H]2CN(c3ccncc3)C[C@@H]2C1 84672455 VORKZGMPBYXFTH-RTBURBONSA-N 463.563 1.845 0 40 JDAB in-vitro Cc1ccc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 96355809 KFBQMJSKWYNPAO-VQTJNVASSA-N 498.026 1.353 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1 216235584 AOHRXIFSVCHWRU-FQEVSTJZSA-N 451.589 1.962 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=CC=NN1[C@H]2C(=O)c1ccc(OC(C)=O)cc1 252346825 HQPLKQQTDSVABX-CLAROIROSA-N 487.468 1.995 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1cnc2c(N)ncnc21 257333333 YBDDYZQJYCNFBR-MBSDFSHPSA-N 481.557 1.133 0 40 JDAB COC(=O)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1 1450152 JZSAHVMKGFXSNV-UNOMPAQXSA-N 465.487 1.454 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)c(Cl)c3C)[C@H]2SC1 9431481 NNNKHRNWGWLUHD-BLLLJJGKSA-N 478.861 1.084 0 40 JDAB COc1ccc(/C=C/C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1 9467466 LCXCUYSDZANBTI-HWKANZROSA-N 491.547 1.771 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1nc2ccsc2c(=O)[nH]1 9467885 XOHHEUSUHBOIIA-QGZVFWFLSA-N 479.536 1.802 0 40 JDAB COc1ccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 9882372 MFOOLJBHUJREAV-AUUYWEPGSA-N 455.558 1.109 0 40 JDAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 10273637 UFEYMKNSFZPREI-FQEVSTJZSA-N 492.506 1.673 0 40 JDAB Cc1sc2ncnc(N3CCC(C(=O)O[C@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)CC3)c2c1C 12757145 KBWJFADQXQQULN-CZUORRHYSA-N 480.612 1.760 0 40 JDAB O=C(NC[C@H](c1cccs1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12783539 HKOZULHEXWPJKX-LJQANCHMSA-N 464.613 1.838 0 40 JDAB COCCn1nnnc1[C@H](c1cccc(OC)c1OC)N1CCN(C(=O)c2ccco2)CC1 13504310 RLGWEHJJIFRGJG-IBGZPJMESA-N 456.503 1.477 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(NC[C@@H]3CCCO3)s1)C2=O 14077022 MAHUKJYHWPNIJB-LASWEOPPSA-N 454.578 1.753 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)CC1 14083706 MYPINTLNSVQCCK-KRWDZBQOSA-N 480.974 1.826 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1 14124689 VLPZOGOCTFCKEW-UHFFFAOYSA-N 472.567 1.643 0 40 JDAB CS(=O)(=O)NC1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)CC1 14244802 ABAPYXPPLIEPKX-UHFFFAOYSA-N 451.618 1.530 0 40 JDAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)n1c(=O)oc2ccccc21 14273921 QNSPARZSEZWONY-MRXNPFEDSA-N 487.534 1.850 0 40 JDAB C[C@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16025001 KMYUCEWSWQJKDB-NNYLJVSSSA-N 484.350 1.793 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)OCCCn2c(=O)[nH]c3ccccc32)C1 16164144 SFLZSIYRDQZTTL-MRXNPFEDSA-N 462.528 1.969 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)C(C)C)CC3)CC2=O)cc1 16695638 WDOMPJKAAITACE-SFHVURJKSA-N 478.615 1.397 0 40 JDAB CCCCNC(=O)OCC1=C(COC(=O)NCCCC)[C@H]2O[C@@H]1C(C(=O)OC)=C2C(=O)OC 17109528 NNXCHJUTNYFWOZ-HDICACEKSA-N 468.503 1.759 0 40 JDAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@H]3CCCO3)c2)S1 21328834 ZNTIFRFHRBXQRP-MSOLQXFVSA-N 490.582 1.807 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 22792411 WNMMVPOMEIHJCI-UHFFFAOYSA-N 477.631 1.040 0 40 JDAB COc1ccc(C(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(OC)cc2)cc1 22797404 SPBUACCQRNURNW-NRFANRHFSA-N 487.622 1.714 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22928714 ONGFRRSNSKWQEA-DEOSSOPVSA-N 465.510 1.031 0 40 JDAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 23866437 ISIGBGIPPAJPQR-SFHVURJKSA-N 455.492 1.198 0 40 JDAB CCN(CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 23908620 TYRWHCBPDHHJQR-IBGZPJMESA-N 487.578 1.966 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2OC)CC(=O)N3)CC1 38828244 PMQXCLFRTKDABH-CQSZACIVSA-N 469.498 1.623 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc4N=C3O)CC2)cc1 95474781 OMYOFQGBMFDZDE-LJQANCHMSA-N 472.523 1.318 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 247886380 RWDBWHJLHHTLTG-IYXACIGFSA-N 469.925 1.831 0 40 JDAB CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)CC1 409018060 QICPWIMSZJFDOP-UHFFFAOYSA-N 463.531 1.865 0 40 JDAB COc1cc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCCN1CCOCC1 585273457 PQTOASLSSBDNIC-UIOOFZCWSA-N 496.652 1.774 0 40 JDAB CN1CCN(CC(=O)N2CCC[C@H]2CO)CCOc2ccccc2Oc2ncccc2C1=O 643575610 OIGKJHMNCUYDLA-SFHVURJKSA-N 454.527 1.624 0 40 JDAB CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)c1cnc3ccccc3c1)OC[C@H]2n1ccc(O)nc1=O 2037977814 LJSCOYQURPFTKX-IZBJGVDFSA-N 452.467 1.387 0 40 JDAB CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 842700 WQAFDLMJXHUSDR-IBGZPJMESA-N 459.524 1.456 0 40 JDAB O=C(OCC(=O)N1CCOCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3247522 JGCCHOLRLNPHEF-UHFFFAOYSA-N 462.480 1.274 0 40 JDAB CCC[C@H](C(=O)NC(C)(C)C)N(CCCO)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1 6501253 SVWKQTXZEYVTMP-QGZVFWFLSA-N 476.578 1.652 0 40 JDAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 8855772 FYYWVTOPPQNUTA-UHFFFAOYSA-N 485.562 1.727 0 40 JDAB CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2cc(S(N)(=O)=O)ccc21 9126827 IZBWZEFOIHKGPL-UHFFFAOYSA-N 491.551 1.915 0 40 JDAB O=C(Cn1c(=O)sc2ccccc21)Nc1nnc(SCC(=O)N2CCOCC2)s1 9226847 XNZHTWJPCSMHLO-UHFFFAOYSA-N 451.555 1.504 0 40 JDAB CC(C)CN(C(=O)CN(C)CC(=O)N[C@H](C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9317592 IEJIYCITNDVXCA-GOSISDBHSA-N 486.617 1.573 0 40 JDAB Cc1cc(C(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 9336645 ZQAZPJRVRSTRCV-KGLIPLIRSA-N 473.598 1.725 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 9600271 AZYCIMDPCOYPAT-SFHVURJKSA-N 467.931 1.128 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9740534 DPFVOAXDHPXCSB-UHFFFAOYSA-N 497.570 1.883 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1 10232226 ALQJCFZKEIRXMK-MRXNPFEDSA-N 451.355 1.814 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n(C)c3nc2n1CCOCCO 10233373 SAUVNIWZQZARDT-UHFFFAOYSA-N 466.325 1.822 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Br)OC[C@@H]1CCCO1 12136992 BRPRZYLVGDYYOD-WFASDCNBSA-N 484.372 1.377 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 12529795 BKVYCXIPHDVQKB-UHFFFAOYSA-N 484.534 1.573 0 40 JDAB CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2cc(C)nc3ncnn23)CC1 13564868 FVWDMBNBJZRZLK-LJQANCHMSA-N 457.485 1.543 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 13640095 KRAWUXYFWAIDER-RBUKOAKNSA-N 468.514 1.109 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCc2ccccc2C1 13730637 BQJMKXBRMARHHK-UHFFFAOYSA-N 450.538 1.899 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)C[C@@H](C)O1 14254892 XIGBFUFKCYEPIT-HUUCEWRRSA-N 480.509 1.495 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC(=O)NCc1ccc(C)cc1 14322319 YELIYETTWUTSTE-UHFFFAOYSA-N 476.555 1.462 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)NCCc2ccc(OC)c(OC)c2)c1 16187878 PZFLCQHRVIYBKW-UHFFFAOYSA-N 452.529 1.700 0 40 JDAB COc1cc(-n2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccccc43)c2=O)cc(OC)c1OC 16995176 HBLVQWDMEANEJB-FQEVSTJZSA-N 464.478 1.974 0 40 JDAB biogenic CCCCn1c(N)c(N(CC)C(=O)CSc2nnc(-c3ccco3)n2CC)c(=O)[nH]c1=O 18352778 PZVDCFYPDKJEKN-UHFFFAOYSA-N 461.548 1.936 0 40 JDAB COc1ccc([C@@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)c(OC)c1 19960358 VAYNXMFEUJILQQ-HSZRJFAPSA-N 477.569 1.929 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1 22780948 OVNIHNQGUNUFQO-QFIPXVFZSA-N 490.670 1.818 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)c1C 23731062 KTWXOZOQSCHHNI-QHCPKHFHSA-N 494.702 1.700 0 40 JDAB CCn1c(=O)n(CCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c2ccccc21 32848019 FDZJNYQYBLOIEP-JOCHJYFZSA-N 464.522 1.866 0 40 JDAB C[C@@H](C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)N1C(=O)c2ccccc2C1=O 34829277 AWRWLPYQQUWKGO-HNEYUBDGSA-N 450.476 1.919 0 40 JDAB COC(=O)CN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 35053079 ZYSOJQMXEAXESM-ADNPPGLTSA-N 457.533 1.478 0 40 JDAB O=C(O)CCn1cc([C@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21 36365459 CGIDWRLEKBXLTF-MGPUTAFESA-N 467.519 1.186 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 100173758 IZSPADOKCWJBKM-DEXNDLTESA-N 450.241 1.714 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2ncn[nH]2)C1 222596731 SGHKJKZKMPCLGC-GFCCVEGCSA-N 459.981 1.776 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2ncn[nH]2)cc1 226009967 XAJUWYHWQCLFKC-UHFFFAOYSA-N 475.596 1.955 0 40 JDAB CCNS(=O)(=O)c1cc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC 226045008 FFIHMXYLIMLPGS-UHFFFAOYSA-N 495.623 1.750 0 40 JDAB O=C(COc1ccc(CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)cc1)N1CCOCC1 257251256 JPZZOBAEROHYEQ-QFIPXVFZSA-N 453.530 1.592 0 40 JDAB CC(C)c1nc2cc(C(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)ccc2[nH]1 257279440 OGQRDMXYQCNRLK-MZNJEOGPSA-N 479.541 1.272 0 40 JDAB Cc1sc2ncnc(NCCC(=O)N3CCOC[C@]4(Cc5c(N)nc(N)nc5O4)C3)c2c1C 257333683 YCPPDTGGQPZULP-NRFANRHFSA-N 470.559 1.297 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1OC 408660696 VBULCEQMQFMKKE-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB O=S1(=O)CC[C@H](N(CCCN2CCOCC2)S(=O)(=O)c2cccc3cccnc23)C1 575426481 UHJOJLVVPLZTKN-SFHVURJKSA-N 453.586 1.135 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@H]2O)c1 575426575 WJOKAKZTKFSUEI-LSDHHAIUSA-N 461.901 1.097 0 40 JDAB CN(C)Cc1cccc(NC(=O)C(=O)NC[C@@H](O)COc2ccc(I)cc2)c1 609003599 KFYPTBAOLZGTBM-QGZVFWFLSA-N 497.333 1.847 0 40 JDAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OCCN(C)C1=O 643564312 BXIIRWAEIGORIA-JXFKEZNVSA-N 484.528 1.029 0 40 JDAB COc1cccc(CNC(=O)c2nc3c(s2)CCN(C(=O)CCS(C)(=O)=O)CC3)c1 2055713833 PPTDDGYQQCCLEL-UHFFFAOYSA-N 451.570 1.444 0 40 JDAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(Cl)cc1 2635534 LOYMJCDKRVEFAG-UHFFFAOYSA-N 470.906 1.973 0 40 JDAB CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)c(=O)n(C)c1=O 3409313 DOFFVXZILVOGSF-OAHLLOKOSA-N 490.944 1.213 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)C[C@H]2CCCO2)cc1 8677450 RSNVGVNWRIUWRT-LJQANCHMSA-N 451.589 1.730 0 40 JDAB COc1cc(CCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc(OC)c1OC 8693988 ITEZGQCKFMORTP-UHFFFAOYSA-N 452.485 1.474 0 40 JDAB CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 8774172 OBQFHYVFQJCUQZ-NDENLUEZSA-N 459.524 1.904 0 40 JDAB CCCCCC(=O)Nc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 8826081 VOSXEWSFFJRSAE-UHFFFAOYSA-N 469.498 1.379 0 40 JDAB COc1cc(OC)c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 9509413 ZALJQMXWJYIPQH-UHFFFAOYSA-N 466.512 1.994 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 9509994 CPEYSWMCBVVXML-XJKSGUPXSA-N 493.563 1.477 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)ccc21 9691410 UMDDZAVVDMVGDD-HSZRJFAPSA-N 453.520 1.975 0 40 JDAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 10214190 AIPKBZFMDNSFSF-UHFFFAOYSA-N 456.532 1.265 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC(=O)N3)CC1 12406997 WCTSWVUYNQJHLB-CYBMUJFWSA-N 478.431 1.555 0 40 JDAB O=C(CCn1nc(O)c2ccccc2c1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12896233 BJSMZHBUYCRTHU-FQEVSTJZSA-N 464.478 1.003 0 40 JDAB C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 12916887 AVWYLUYGHXBJBH-PBHICJAKSA-N 451.545 1.100 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N[C@H]1CCN(Cc2ccccc2)C1 12922625 VJNCTBUNWMXNSI-FCHUYYIVSA-N 473.643 1.682 0 40 JDAB O=C(NCc1ccco1)[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12950463 ZSYVKXQQWWBYNM-LJQANCHMSA-N 495.001 1.547 0 40 JDAB CCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O 14244226 FMFLMLNYJQAGLS-HOCLYGCPSA-N 464.540 1.664 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@H]1CCS(=O)(=O)C1 14245023 SVCFEJXSACHBNA-KGLIPLIRSA-N 495.623 1.763 0 40 JDAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 15306992 PSXZPEHOZXLZPU-HXUWFJFHSA-N 489.642 1.819 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccc(Br)o2)CC1 15941512 GTWKYLXVGSLPEP-UHFFFAOYSA-N 472.361 1.933 0 40 JDAB COC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C(=O)OC)c1C 17861377 DOAHJZHVYZRGEU-RYUDHWBXSA-N 478.479 1.063 0 40 JDAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 18242242 RQOMIVQMAPCDQW-HSZRJFAPSA-N 452.467 1.613 0 40 JDAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 19867450 LOZYKQDTDTXRCC-UHFFFAOYSA-N 466.585 1.076 0 40 JDAB CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2OC)CC1 19961845 RQKANMRCFCUWJC-QHCPKHFHSA-N 493.608 1.735 0 40 JDAB COc1ccc(N([C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 19973444 BKCLGUMMBFPJNV-QGZVFWFLSA-N 475.567 1.923 0 40 JDAB COc1ccc(OC)c(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1 20237174 NLBOPEZCOWEIAI-UHFFFAOYSA-N 474.539 1.906 0 40 JDAB O=C1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4nc3N3CCCC3)c2)CCN1 23027429 PCMSKGVSATYDIV-UHFFFAOYSA-N 480.550 1.603 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)ccc21 23043057 IRFIUFWNQQQIPP-UHFFFAOYSA-N 493.607 1.350 0 40 JDAB C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 24970484 QKAPURMGJXPJIS-QAPCUYQASA-N 476.555 1.779 0 40 JDAB CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1[C@H](O)C(=O)O 31155270 NKNHYXCDCIOHRT-JQIAYWRKSA-N 466.527 1.001 0 40 JDAB biogenic,in-vitro CC[C@H](C)N(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1 105888208 NEPBBKQSHWWHEH-ZSZQSSIHSA-N 460.556 1.445 0 40 JDAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223255286 ZFKZZKBHQJRGSV-QFIPXVFZSA-N 491.610 1.289 0 40 JDAB C[C@@]1(O)CN(C(=O)CCCc2nc3cc(F)ccc3[nH]2)CC[C@H]1n1cnc2c(N)nc(N)nc21 257328757 XGZWLLKERBOZKA-IVZQSRNASA-N 467.509 1.553 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)c1 408665294 DLXQKADSFVSAES-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB COc1ccc(CCNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 408705062 XQZJIIAGWLHUDD-OAHLLOKOSA-N 464.540 1.988 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1OC 409196879 RRVNLVSZXZLLHL-LJQANCHMSA-N 478.567 1.899 0 40 JDAB O=S1(=O)CC[C@@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575425439 YXWJISGYZHEAPN-RTBURBONSA-N 490.669 1.604 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 3429432 TVADCDGSSBFNCM-SFHVURJKSA-N 457.549 1.135 0 40 JDAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccccc4)CO[C@H]23)c1 4147622 JIKXMUUBAZMDGP-INDMIFKZSA-N 482.522 1.946 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3[C@H]3OC(=O)c4ccccc43)CC2)cc1 4325678 KGKMHVXMAYUBAX-REWPJTCUSA-N 499.545 1.388 0 40 JDAB N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O 5957673 BCTGJPYINPEJTQ-UXHICEINSA-N 456.495 1.930 0 40 JDAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1Cl 8594125 JHDJWPPWAWSHGO-LLVKDONJSA-N 456.908 1.073 0 40 JDAB CSCC[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 8749148 GWFJVWJNRSVJDT-CQSZACIVSA-N 468.523 1.328 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc3c(c2)CC[C@H]2[C@H]3CC[C@]3(C)C(=O)CC[C@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O 8789974 GUDKVGOOQSWBLK-LFSVHKONSA-N 473.566 1.434 0 40 JDAB COc1cccc(N2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)c1 9157304 YDFOZFDJYIVEHE-FQEVSTJZSA-N 454.552 1.957 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)CC2)cc1 9245114 IKGFEHPVCLGEJR-NRFANRHFSA-N 471.535 1.569 0 40 JDAB Cn1cnc2c1c(=O)n(CCCSc1nnc(N3CCOCC3)n1Cc1ccccc1)c(=O)n2C 9338014 XPGQUQXZTFYEBR-UHFFFAOYSA-N 496.597 1.093 0 40 JDAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9444973 CJSZJFBVIUOKNA-GOSISDBHSA-N 465.535 1.917 0 40 JDAB Cc1nn(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1S(=O)(=O)N1CCCCC1 9448501 GVWLWANYFCZGRB-UHFFFAOYSA-N 482.628 1.744 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1 9469261 XTMRTLAHEICVTM-UHFFFAOYSA-N 453.528 1.609 0 40 JDAB CCCCn1c(N)c(N(C(=O)Cn2nnc(-c3cccs3)n2)C2CCCC2)c(=O)[nH]c1=O 9502365 ZVAPJSNYKKTKFZ-UHFFFAOYSA-N 458.548 1.610 0 40 JDAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1 9517939 HJACPPNAGWBJKH-CYBMUJFWSA-N 477.568 1.489 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1OC 9577136 ICRCDTBNXMEWQD-HXUWFJFHSA-N 495.529 1.013 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 9764202 FOOLINQDFUFPBF-HSZRJFAPSA-N 471.579 1.996 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 9806677 WLEGWPKZCMQHGO-INIZCTEOSA-N 475.523 1.010 0 40 JDAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 9864859 AUBIKEKTCZNXAP-UHFFFAOYSA-N 489.594 1.825 0 40 JDAB COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)ncnc32)c1 10256523 LDPQSGOUFJJTGI-UHFFFAOYSA-N 469.502 1.869 0 40 JDAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3C)CC2)c1 11904036 GUHUUJKOLBZEQN-UHFFFAOYSA-N 463.581 1.881 0 40 JDAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 11906677 BHQDPVRGPJOFNV-UHFFFAOYSA-N 475.570 1.073 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)CC1 12548792 KGJHGOALPMCMAV-UHFFFAOYSA-N 485.035 1.717 0 40 JDAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 12569472 ZHZAVYVHWNUHHA-RTBURBONSA-N 458.474 1.464 0 40 JDAB COc1cc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc(OC)c1OC 13364660 AXAZJCLDNNAKRL-UHFFFAOYSA-N 484.509 1.352 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 15959673 ZIAIJGKAYMWSLZ-FTENBXGMSA-N 484.594 1.293 0 40 JDAB biogenic COC(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc(C(=O)OC)c1 22251420 ZBEZFCRLQSMTDF-UHFFFAOYSA-N 480.495 1.925 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 22804719 CYIJIVVGKRCZKB-HSZRJFAPSA-N 460.575 1.569 0 40 JDAB CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@@H]1C(=O)O 35678166 BHZXIKVQEXLQCR-BZLDKRAPSA-N 471.510 1.929 0 40 JDAB CC(C)COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)cc1 48285941 NSUMWBZIZTYGHN-IBGZPJMESA-N 474.645 1.622 0 40 JDAB CS(=O)(=O)c1ccc(OC[C@]2(CNS(=O)(=O)c3ccc(Cl)cc3)C[C@H](O)[C@H](O)C2)cc1 107283917 FLZJVQBPQFXHCI-PMOLBWCYSA-N 489.999 1.603 0 40 JDAB biogenic,in-vitro CCCNS(=O)(=O)c1ccc(OCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c(C)c1 222790005 HCEMMHLCNHZQQK-UHFFFAOYSA-N 483.612 1.465 0 40 JDAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-n1cnnc1 223131216 ZUQPEWONOZRJGF-LEWJYISDSA-N 452.588 1.708 0 40 JDAB CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)N3CCN(c4ccncc4)CC3)c3ccccn23)C1 306143544 YFFKTYAEQSOTNF-GOSISDBHSA-N 468.583 1.831 0 40 JDAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1Br 408549719 XOTFZFHCCUXFED-VZUCSPMQSA-N 461.652 1.720 0 40 JDAB Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)no1 408667214 SAPGEKSBHCMTME-YRJWVXGYSA-N 451.479 2.107 0 40 JDAB Cc1ncncc1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585284214 HPJZLHSRWQLMRQ-HSZRJFAPSA-N 474.945 1.978 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)C2=O 3299814 RJQBNVPWHSJMFG-QVKFZJNVSA-N 482.990 1.674 0 40 JDAB CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1cccs1 6546339 JJKOVKMYYYJVOW-CQSZACIVSA-N 467.573 1.547 0 40 JDAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1=O 8726397 UEDHONUJFIBGIX-LJQANCHMSA-N 472.926 1.033 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9112548 YGKDFLSUNVNLSD-SFHVURJKSA-N 476.507 1.801 0 40 JDAB C[C@]1(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCS(=O)(=O)C1 9245061 OMNALWKDUBFTPV-NRFANRHFSA-N 454.614 1.660 0 40 JDAB Cc1ccc2nc(COC(=O)[C@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)cc(=O)n2c1 9465056 AXRDGFVVIUGDKO-JOCHJYFZSA-N 487.534 1.820 0 40 JDAB CCN1C(=O)[C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)N(NC(=O)c2ccccc2)C1=S 9805678 KXUKZJYMTUNMGZ-GOSISDBHSA-N 484.578 1.915 0 40 JDAB Cc1ccc(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10274158 UPWJEXQBLZOHBU-SFHVURJKSA-N 455.559 1.871 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1)C2=O 12543001 JVKAQGZYMPHOHK-GTJPDFRWSA-N 467.425 1.588 0 40 JDAB Cc1cccc(-c2nnc(S)n2CC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 12618278 SLZFXRKSZMUHTK-UHFFFAOYSA-N 481.607 1.956 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)NC(=O)N[C@@H]1C 13038059 YKKHVHVOPLHONY-QGZVFWFLSA-N 464.588 1.437 0 40 JDAB Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3ccccc3c2)cc(=O)n(C)c1=O 13592803 UPQUKIXCTXGPBZ-HSZRJFAPSA-N 470.529 1.895 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 15957697 YUVYOMNLDQYVSI-NARGUJOISA-N 466.925 1.835 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1Cl 20006538 VWXUBDWZWYGMNS-FQEVSTJZSA-N 482.002 1.687 0 40 JDAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 23866620 HWBONIRRGAXTDN-JOCHJYFZSA-N 473.595 1.906 0 40 JDAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)C(=O)N1CCNC1=O 23873139 JTAHOMJTCFSZKH-QGZVFWFLSA-N 489.623 1.621 0 40 JDAB O=C(CSc1nc(/C=C/c2cccs2)n[nH]1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 25007034 QYGGRNSHQCHQAK-XGACYXMMSA-N 453.615 1.460 0 40 JDAB C[C@H](Sc1nnc([C@@H]2CCS(=O)(=O)C2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32777885 ITBSLWSTLGXNIM-VHSXEESVSA-N 491.517 1.370 0 40 JDAB Cc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1 32894930 IBMDXZSOIHMECR-INIZCTEOSA-N 495.985 1.726 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H]([C@@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 35363905 RABFXJCHUUYKPR-MJZZQVIGSA-N 453.926 1.992 0 40 JDAB biogenic C[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2 36386025 AAPQRZKBTXWMJR-GOSISDBHSA-N 459.568 1.783 0 40 JDAB CCOC(=O)N[C@H](CNC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC(C)C 58158513 CLXHCVZYTKFDPW-AWEZNQCLSA-N 476.983 1.806 0 40 JDAB CCn1c(NC(=O)CCn2cnc3ccc(Br)cc3c2=O)c(NC)c(O)nc1=O 58323720 AKPWGPBNUNBMEG-UHFFFAOYSA-N 463.292 1.512 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccccc4C(=O)OC)c(=O)c3s2)CC1 67225894 QAJBMIJFGCYKGX-UHFFFAOYSA-N 456.528 1.420 0 40 JDAB CC[C@]12CCCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 108473725 ZMQCYQNIMQXFOW-GNKWMNRNSA-N 458.555 1.865 0 40 JDAB CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O 223114966 YBHFIFSCDFQQGQ-NRFANRHFSA-N 496.029 1.670 0 40 JDAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1 409128528 PFYOKYAKJFPZDD-UHFFFAOYSA-N 471.557 1.504 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 575424578 BLGVQSCHRXYCHE-CVEARBPZSA-N 459.929 1.387 0 40 JDAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 2363599 JAXXZBSLHJUAAW-HSZRJFAPSA-N 458.467 1.433 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc1 2724082 LQUVRFROEHBYON-UHFFFAOYSA-N 455.562 1.041 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 8861056 XPBWITBWOZQEFV-JPYJTQIMSA-N 471.535 1.683 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1 9509566 UAKXCMFWOBLXDN-HXUWFJFHSA-N 491.566 1.679 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9834323 AIGCDPHSAGOMHX-XXBNENTESA-N 461.584 1.888 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@]13CCC(=O)N1CCS3)n2CCC(C)C 11394949 YMPQAALQEMSFNI-QFIPXVFZSA-N 477.587 1.841 0 40 JDAB COc1cccc(CCNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c1 11906114 ALCAVMJRTISRJV-UHFFFAOYSA-N 454.526 1.291 0 40 JDAB COC(=O)c1sc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)nc1C 12468212 ONJAFNTUIATPFH-UHFFFAOYSA-N 450.502 1.962 0 40 JDAB Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 12473918 YGBDINKHLVFXAP-UHFFFAOYSA-N 473.580 1.841 0 40 JDAB CCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)[C@H]1CCS(=O)(=O)C1 12544835 UNMYTKYNKBSBAX-IBGZPJMESA-N 494.591 1.988 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C 12866095 XNGIOYZMJRIEMH-ZDUSSCGKSA-N 451.501 1.852 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 15957700 YUVYOMNLDQYVSI-BKJGLDIHSA-N 466.925 1.835 0 40 JDAB biogenic COC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]3CO[C@@H]2O3)CC1 20463638 AZZXKDQOGBCDMG-ZQOJQMTGSA-N 473.448 1.565 0 40 JDAB biogenic,in-vitro O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(Cl)c1 20803178 AEJQGBSDKBLMIM-OAQYLSRUSA-N 487.963 1.957 0 40 JDAB CCOC(=O)c1ccc(N2CCN(Cn3nc(C[C@@H]4CCS(=O)(=O)C4)oc3=S)CC2)nc1 23145210 LFQCQVNITXASLB-HNNXBMFYSA-N 481.600 1.534 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(Cn3nc(Cc4ccccc4)n(C)c3=S)CC2)C[C@@H](C)O1 23153058 AVNBCPDJZFFHCR-HDICACEKSA-N 480.660 1.471 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCc2ccccc21 36441027 NMWRFZWGIYTOFT-UHFFFAOYSA-N 457.552 1.744 0 40 JDAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)n1 101815347 AUDQMFWKZFVEFN-ROUUACIJSA-N 469.523 1.784 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223797867 AUAFKCVLNNVQFJ-QGZVFWFLSA-N 464.563 1.992 0 40 JDAB O=S1(=O)C[C@@H](Nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)[C@@H](O)C1 575420221 ARUFTXDXYRUIES-CVEARBPZSA-N 461.359 1.820 0 40 JDAB CC(=O)N1CCN(Cc2nccn2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912843 BRMPXGKYIBPPPN-MQSCRBSSSA-N 454.612 1.034 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCc1ccc2c(c1)OCO2 3235024 ZEHSBFJERJHLSM-UHFFFAOYSA-N 480.470 1.049 0 40 JDAB COc1cc(CCC(=O)OCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)cc(OC)c1OC 3335695 RGULWYPKHOMDNB-IBGZPJMESA-N 459.451 1.671 0 40 JDAB C[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)c1ccc2c(c1)OCCO2 3432362 BYWNYGYLOILAPK-LLVKDONJSA-N 463.493 1.555 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6904942 BBASZYKQBTWLES-QGZVFWFLSA-N 475.502 1.703 0 40 JDAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)N5CCOCC5)CO[C@H]34)n2)cc1 8253857 IXWFKJJDVMUIIL-UWHLTILDSA-N 454.531 1.198 0 40 JDAB biogenic,in-vitro CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)O 8790925 SPAIHKGGLOXHPM-NDXORKPFSA-N 494.548 1.594 0 40 JDAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3cccc(Cl)c3)CC1)n2CCSc1ncccn1 9109382 JHYWPOURVNIDRI-UHFFFAOYSA-N 499.000 1.986 0 40 JDAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Cc1ccco1 9220974 OWRLSWBDLXPWBE-UHFFFAOYSA-N 462.572 1.971 0 40 JDAB O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9284566 FAYHNHCCUHWTHN-LJQANCHMSA-N 462.480 1.029 0 40 JDAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9875743 QIWLLMBVMFYSIM-ZHRRBRCNSA-N 477.489 1.952 0 40 JDAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1cc3ccccc3oc1=O)CC2 10705511 LQLZSWQFZCVBEW-UHFFFAOYSA-N 472.519 1.928 0 40 JDAB CCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)[C@@H]1CCS(=O)(=O)C1 12544834 UNMYTKYNKBSBAX-LJQANCHMSA-N 494.591 1.988 0 40 JDAB Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 12767979 SJRXJVDPCQMOSN-UHFFFAOYSA-N 464.975 1.981 0 40 JDAB CCc1ccc(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12849476 LVDYTWQGBABKJH-UHFFFAOYSA-N 480.521 1.566 0 40 JDAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)C1=O 12863666 NIGRIWAJQXXSQC-CYFREDJKSA-N 485.562 1.751 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)c1 15411444 HHFIDCSWDNWBTN-UHFFFAOYSA-N 491.614 1.142 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1C 20031844 IAWPXJZRIRDDRS-UHFFFAOYSA-N 481.596 1.368 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 20610532 RTLALERPMMDQFG-SYSFZUQMSA-N 482.924 1.453 0 40 JDAB biogenic O=C(NCCCN1CCOCC1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 22808696 LVXWFGMGMIEJMU-LJQANCHMSA-N 483.587 1.357 0 40 JDAB O=C(NCCc1cn2ccccc2n1)c1cc(S(=O)(=O)NCCc2cn3ccccc3n2)c[nH]1 23354755 GKBLASRVQVZPLD-UHFFFAOYSA-N 477.550 1.804 0 40 JDAB COCCN(Cc1ccccc1)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 23597284 XWVRUEHSYGMGJB-UHFFFAOYSA-N 462.568 1.934 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1C 24992303 JRTVULVIAGCSSJ-UHFFFAOYSA-N 451.501 1.700 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1)CC2 31209219 GRJPANMAIUJYCD-UHFFFAOYSA-N 461.540 1.386 0 40 JDAB CCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O 34107268 AZJFINLLXSCCKK-YVLHZVERSA-N 452.467 1.789 0 40 JDAB CCn1cc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)OC)CC2)C(C)C)c(=O)c2cc3c(cc21)OCO3 209094837 HEAKALRHIHHYHR-OAQYLSRUSA-N 485.537 1.916 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN([C@H]4CCSC4)CC3)cc21 225576074 KQYGQOPNWZAELJ-IBGZPJMESA-N 480.656 1.671 0 40 JDAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)C1 515862156 CGISQNPGUKYUNR-KRWDZBQOSA-N 451.593 1.060 0 40 JDAB COc1c2c(c(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)c3c1OCO3)CCN(C)C2 524729830 LICZTWQFUSFBST-UHFFFAOYSA-N 479.580 1.620 0 40 JDAB biogenic CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CNS(C)(=O)=O)CCO2)C1=O 643556754 POSWFQUYNZUVCF-DEOSSOPVSA-N 495.642 1.567 0 40 JDAB COC[C@]1(COc2cnc(C(N)=O)cc2-c2ccn3nc(NC(=O)C4CC4)cc3c2)CCNC1 1615613535 WGROQSFLGWQXNH-DEOSSOPVSA-N 464.526 1.849 0 40 JDAB Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C 1510464 HEDNVZXXZCLACK-UHFFFAOYSA-N 456.524 1.758 0 40 JDAB COc1ccc(Br)cc1CN(C)CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 3435126 JONZZUZQNDMMKD-UHFFFAOYSA-N 470.389 1.896 0 40 JDAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(CCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134261 FEEQYYCMRPLQOR-HXUWFJFHSA-N 458.494 1.797 0 40 JDAB Cn1c(=O)c2c(nc3n([C@H]4CCS(=O)(=O)C4)c(-c4ccc5ccccc5c4)cn23)n(C)c1=O 9159000 MGBPJNFQKKRGJG-KRWDZBQOSA-N 463.519 1.866 0 40 JDAB CC1CCC(N(C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)CC1 9217840 OBIRXVDAXHHGHY-UHFFFAOYSA-N 494.658 1.993 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)c1ccc(Br)cc1 9494204 NVVYWVJZUILGEN-RISCZKNCSA-N 471.329 1.729 0 40 JDAB Cn1c(N)c(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(=O)n(C)c1=O 9507730 XYYNYILYGOZUSD-UHFFFAOYSA-N 454.936 1.115 0 40 JDAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 9560776 DGJZXGFOOLZLQQ-UHFFFAOYSA-N 479.580 1.807 0 40 JDAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1 9671824 OMISGWSTZMMGMF-UNOMPAQXSA-N 452.446 1.759 0 40 JDAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9723508 JBWLBASCFJSXNP-MRXNPFEDSA-N 456.524 1.653 0 40 JDAB COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 9974850 RPHXBVOPPUTUES-CRSSMBPESA-N 454.428 1.157 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](NC(=O)OC2CCCCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 12364527 ARWUCSPNSYGWNY-JAZQRGJZSA-N 473.475 1.128 0 40 JDAB biogenic,in-vitro CCN(C(=O)[C@@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC)[C@@H]1CCS(=O)(=O)C1 12548293 ZLMHLAZQXFTVMD-CHWSQXEVSA-N 474.630 1.220 0 40 JDAB Cc1cccc(C(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 12820787 NEYLKURXNGHNDS-UHFFFAOYSA-N 487.578 1.809 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2C)c(=O)[nH]c1=O 12916795 JXARFYOVAQCNMO-UHFFFAOYSA-N 476.530 1.219 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c2ccccc2O1 12934354 GLGSTRWZMXCHOR-HNAYVOBHSA-N 468.535 1.388 0 40 JDAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccnc3)CC2)c1OC 13565544 PVXZODSZIGRCRO-FQEVSTJZSA-N 454.527 1.567 0 40 JDAB CCN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)CC1 13941742 GCTDQGXGLWCWAV-LJQANCHMSA-N 462.616 1.624 0 40 JDAB CCCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 14067279 YAJYHOFIJKVHDW-KRWDZBQOSA-N 478.640 1.980 0 40 JDAB Cc1ccc(N([C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 14202218 MJVYXUQNMVXAGC-IAGOWNOFSA-N 494.591 1.653 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16021365 PGTOZFXSRUKCPY-NZQNYPKQSA-N 470.888 1.665 0 40 JDAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc1S(=O)(=O)N1CCCC1 16718419 XRITXFIBTSPCOZ-LBPRGKRZSA-N 481.552 1.824 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nnc(COc2ccc(OC)cc2)n1C)[C@@H]1CCS(=O)(=O)C1 16797724 VUYOCZXWMGCNCS-HUUCEWRRSA-N 468.601 1.919 0 40 JDAB Cc1sc2nc(CN3CCN(CC(=O)Nc4cccc(S(N)(=O)=O)c4)CC3)[nH]c(=O)c2c1C 22919164 FHOSRGYCWRYELF-UHFFFAOYSA-N 490.611 1.005 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C1 30853937 PUZAOGQXNATLFE-OAHLLOKOSA-N 467.573 1.339 0 40 JDAB CCOC(=O)C1=C(CN[C@@]2(C)CCS(=O)(=O)C2)NC(=O)N[C@@H]1c1ccccc1OC(F)F 32856174 FACGEHMEUAAMBK-UZLBHIALSA-N 473.498 1.626 0 40 JDAB C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 32888437 SPKXMMCHJMBMPO-MAUKXSAKSA-N 450.557 1.387 0 40 JDAB O=C(CCOc1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32992604 ZUGAJUSJXBVYBV-UHFFFAOYSA-N 450.488 1.899 0 40 JDAB COc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)NC2=O)cc1 35432478 FTRLNOFECWKBSJ-UHFFFAOYSA-N 459.524 1.812 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCC(=O)NCC(F)(F)F)c1 36775544 DEWLBXDTUMAJDT-UHFFFAOYSA-N 451.467 1.763 0 40 JDAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4cnn(C)c4)CC3)O2)c1 96036635 SBYMSFQMCSXSPG-NRFANRHFSA-N 450.543 1.832 0 40 JDAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)n(C)c1C 100837612 WMCMRIZCSQLWDD-DQRAZIAOSA-N 499.611 1.596 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCc1ccc(Cl)cc1 3317471 CRKSUUMARUTRMT-UHFFFAOYSA-N 470.906 1.973 0 40 JDAB O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 3358826 DYXPRYNAQXFCPC-FPYGCLRLSA-N 494.547 1.251 0 40 JDAB COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9715741 GVGDSBBFESLSIY-IZZDOVSWSA-N 474.535 1.589 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(NS(C)(=O)=O)CC1 10043183 GMYSMJJXAPOOPE-MRXNPFEDSA-N 472.633 1.202 0 40 JDAB O=C(CN1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1)NC1CC1 12541702 KFYZEFTUAFIUQB-UHFFFAOYSA-N 474.558 1.592 0 40 JDAB C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12865217 IMSLYLYFBKDEEF-YJBOKZPZSA-N 451.545 1.508 0 40 JDAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@H]4CS(=O)(=O)C[C@H]4O)ccc23)cc1 12897448 ZKAIELXGYJZEOU-RBUKOAKNSA-N 459.476 1.122 0 40 JDAB biogenic CCN1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1 12945853 WYWJHHRPNDJHKP-OAHLLOKOSA-N 463.431 1.852 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccccn1 15647482 QPFBCIIETONDFP-UHFFFAOYSA-N 452.920 1.467 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969017 GOLGTBLFHKRDDP-XYTYDFFKSA-N 453.926 1.992 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)o1 16684971 MPDUMDVVIYZQIY-UHFFFAOYSA-N 456.318 1.305 0 40 JDAB Cn1cc(C(=O)N2CCN(CC(=O)NCc3ccco3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17149088 SBCDZUUCJFEMIU-UHFFFAOYSA-N 474.521 1.343 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1 20031777 MASKEBMMGUHWNH-IBGZPJMESA-N 479.624 1.962 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 20568931 SEYULPKMWZFFGG-PSXBWXLBSA-N 493.541 1.281 0 40 JDAB CCN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 22246698 KRFACWWWGFLEEO-FQEVSTJZSA-N 461.584 1.758 0 40 JDAB COC(=O)c1cc(NC(=O)c2cc(N(C)S(C)(=O)=O)ccc2OC)cc(C(=O)OC)c1 22251673 NOTWOYBNNXZRDT-UHFFFAOYSA-N 450.469 1.917 0 40 JDAB COc1cccc(N2C[C@H](C(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2=O)c1 23020235 NFKKZXSZBWSQEB-QGZVFWFLSA-N 476.555 1.576 0 40 JDAB CN1CCN(C(=O)[C@H]2CCCN2C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 32912920 UQPSFUMANJESIG-OAQYLSRUSA-N 462.616 1.169 0 40 JDAB C[C@H]1CN(C(=O)C2CCN(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)CC2)C[C@@H](C)O1 32927192 HEUUGABSFSRRGQ-UEXGIBASSA-N 469.648 1.293 0 40 JDAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NCCOC)cc2Cl)CC1 408635425 BAPTUJOKUIQNCX-UHFFFAOYSA-N 462.952 1.445 0 40 JDAB C[C@@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccc2c(c1)CCC(=O)N2 553300389 IREFGXNIGXZZJM-CYBMUJFWSA-N 456.524 1.828 0 40 JDAB CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575424664 VEQWLHFJGVCDOK-QWRGUYRKSA-N 477.196 1.380 0 40 JDAB Cn1cc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c2ccccc21 2037977772 DTNXKCAJRGIHDA-IZBJGVDFSA-N 454.483 1.331 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 2616133 JUXFMQGMNJPCTF-UHFFFAOYSA-N 464.503 1.768 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3418621 GDLDCVIFWZDEJW-NRFANRHFSA-N 493.607 1.423 0 40 JDAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8855554 ZPHQGBXDCCZRFK-UHFFFAOYSA-N 464.525 1.615 0 40 JDAB COCCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1ccncc1 9335897 NMTQDGZQKFVGTA-UHFFFAOYSA-N 459.532 1.365 0 40 JDAB C[C@@]1(NC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CCS(=O)(=O)C1 9500539 DMWHPCHQEUKEEO-PKTZIBPZSA-N 455.536 1.370 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 9806205 CXXNOLRMGVFKQH-QGZVFWFLSA-N 459.524 1.309 0 40 JDAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9987342 FWBFAMYIOLPQAT-JOCHJYFZSA-N 454.552 1.748 0 40 JDAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/NC(N)=S)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 12656103 GCCGBFMXLFQGFE-BIRRBMNTSA-N 477.627 1.518 0 40 JDAB biogenic CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 12684046 VKSGODVSSYKAOL-UHFFFAOYSA-N 478.538 1.840 0 40 JDAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1 12715192 CPUBEXTWJZQXQN-DOMZBBRYSA-N 461.544 1.553 0 40 JDAB COCCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 12911029 ORVJORCDWUOCMX-HXUWFJFHSA-N 485.562 1.144 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 13062668 KADGRKHVMOXEJR-QHCPKHFHSA-N 485.518 1.120 0 40 JDAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)NC1=NN(c2ccccc2)CC1=O 13572585 MGOPBYPYDMGZIY-CVEARBPZSA-N 481.603 1.805 0 40 JDAB CCC1(CC)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O 14241718 YVSXOUNACBSMSR-UHFFFAOYSA-N 466.560 1.222 0 40 JDAB CCn1nc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)OC)cc2)c2ccccc2c1=O 16140794 HCBKMRUBHJXKPP-UHFFFAOYSA-N 458.496 1.510 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 22797458 PZWRCBABFGLBNG-FQEVSTJZSA-N 463.600 1.491 0 40 JDAB 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CCCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c1c(=O)n(C)c(=O)n2C 6162141 WDZCAIRHMKJYSV-UHFFFAOYSA-N 461.544 1.982 0 40 JDAB COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1S(=O)(=O)N1CCOCC1 8753211 MFZHNFQJIORXNK-UHFFFAOYSA-N 492.583 1.501 0 40 JDAB NC(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)NC(=O)c1cccc2ccccc12 9349229 QBCREINLUJTODO-UHFFFAOYSA-N 494.558 1.899 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9577790 AXQBJOKJXAVGOW-QFIPXVFZSA-N 489.594 1.524 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9641206 ZBJABLRQURPMBZ-QFIPXVFZSA-N 488.591 1.365 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCN(C)C)c(C)c1 9745887 ZWZGSOBTUJTASO-IBGZPJMESA-N 452.621 1.339 0 40 JDAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9846614 HHHIYYGZSCMBFB-OAHLLOKOSA-N 499.640 1.881 0 40 JDAB C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9883711 JVVFOQRRQUTUHY-GHMZBOCLSA-N 450.546 1.081 0 40 JDAB O=S(=O)(c1cc(F)cc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 10510336 XMPFPOVTKXKAQR-UHFFFAOYSA-N 474.507 1.821 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 11904086 PBFKYVVHALOCSL-AWEZNQCLSA-N 454.526 1.365 0 40 JDAB O=C(NCCCN1CCOCC1)[C@@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 12468516 CWKJVZNRBRJYTN-LJQANCHMSA-N 462.344 1.873 0 40 JDAB C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12776601 MEPRMQDEDBPHHC-ZDUSSCGKSA-N 454.936 1.078 0 40 JDAB CC(C)c1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 12867096 NFXNXQYSBVHLNL-IBGZPJMESA-N 461.584 1.655 0 40 JDAB CCCN(C(=O)COC(=O)c1ccccc1[S@](C)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13109836 DSRZCMOACLNFJB-PGUFJCEWSA-N 498.561 1.505 0 40 JDAB COCCNC(=O)[C@@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13508747 AONDPMQXNLZFQV-WMZHIEFXSA-N 451.527 1.943 0 40 JDAB COc1ccccc1CNS(=O)(=O)c1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1OC 13690745 CHGZTNOKJQUZBZ-ZDUSSCGKSA-N 454.526 1.495 0 40 JDAB 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JDAB NC(=O)NCCC[C@@H](NC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O 256028195 YGNRMKGLQGEJPU-MOPGFXCFSA-N 455.467 1.538 0 40 JDAB Cn1c(=O)c2c(ncn2CCC(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)n(C)c1=O 257234750 GUXLGXYVQHRHKY-MVYHEMRASA-N 492.580 1.095 0 40 JDAB CNc1cc(N2CCC[C@](O)(CN(C)C(=O)COc3ccc(CN4CCCC4)cc3)C2)ncn1 257260985 LFIGXUICANNMBR-VWLOTQADSA-N 468.602 1.983 0 40 JDAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3cc(COc4ccccc4F)on3)[C@H]2O)CC1 1615076080 JTHXTWGXTMQHLH-SYYKKAFVSA-N 460.506 1.569 0 40 JDAB Cc1ccsc1S(=O)(=O)N1CCOC[C@@]2(CC[C@H](CNC(=O)c3ccnnc3)O2)C1 2055793453 GCRKAGITDAVLKO-VQIMIIECSA-N 452.558 1.215 0 40 JDAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 1264273 IAJKGUBMWWMPCW-UHFFFAOYSA-N 478.596 1.912 0 40 JDAB Nc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1 2356273 GVKSCJXBMICHQK-UHFFFAOYSA-N 450.524 1.949 0 40 JDAB Cc1ccnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 6531068 WDWPMTGDVNFABT-UHFFFAOYSA-N 478.582 1.641 0 40 JDAB COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1n[nH]c2ccccc12 9335270 QSERBWHHBKBUJL-UHFFFAOYSA-N 474.495 1.388 0 40 JDAB O=C(Cn1c(=O)cnc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9337264 GGJNPAJFIATPQC-UHFFFAOYSA-N 476.924 1.945 0 40 JDAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21 9337309 SIJYUSSMZSZAKC-UHFFFAOYSA-N 474.514 1.386 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12 9507440 XMVUWRSTPXLBAT-UHFFFAOYSA-N 486.550 1.994 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2n1 9507560 QHDDLOYSIUTHDX-UHFFFAOYSA-N 476.584 1.801 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 9670699 LRVHADRVKNMREC-VWLOTQADSA-N 482.512 1.875 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 9712452 LGKSDRNZZTZIBY-AUUYWEPGSA-N 454.574 1.082 0 40 JDAB COc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12599180 UNIJEBUIBZLGFD-LJQANCHMSA-N 461.540 1.922 0 40 JDAB 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JDAB CCc1cc2c(NCCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)ncnc2s1 257327818 XCVUPZDSOQIODL-ZIAGYGMSSA-N 453.532 1.222 0 40 JDAB CN(C)C(=O)N1CCN(C(=O)c2c(O)ccc3c2O[C@@H]2C[C@H]4C[C@H](C4(C)C)[C@]2(O)[C@H]3O)CC1 257345042 ZZSFJGAJLXTCHB-HLVXHJOFSA-N 459.543 1.423 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1 408654544 KCAYTOMDMRALSW-HNNXBMFYSA-N 472.885 1.974 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1NC(C)=O 575426686 YGACGHZLZFNMLR-QZTJIDSGSA-N 469.541 1.024 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cn(C)nc4C)[C@@H]3SC2)s1 2782649 OKZBUYHYBIHDNS-ABAIWWIYSA-N 466.570 1.033 0 40 JDAB C/C=C/c1cc2n(c1)C(=O)c1cc(O[C@@H]3O[C@H](C)[C@@H](NC)[C@@](C)(O)[C@@H]3O)c(C)c(O)c1N[C@@H]2O 4217448 NRGCXZURXQZUDC-KZKOILSESA-N 473.526 1.464 0 40 JDAB CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@H]1CCS(=O)(=O)C1 9351172 PBANPFOIOZSFHA-HNNXBMFYSA-N 454.570 1.203 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1 9466252 NEGUYPISSPUUNN-UHFFFAOYSA-N 492.506 1.542 0 40 JDAB NC(=O)c1nn(CC(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c(=O)c2ccccc12 9795819 DISFACORUTXYMZ-HXUWFJFHSA-N 475.505 1.302 0 40 JDAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9833866 GNSAQPHIGCJYGX-XLIONFOSSA-N 472.567 1.589 0 40 JDAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSc2nnnn2Cc2ccco2)c1C 11683370 ZWEXNRIUIFLAOZ-UHFFFAOYSA-N 450.546 1.912 0 40 JDAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2cccc(N3CCCC3=O)c2)C1=O 12745782 KVIPTRBLSXMESC-QHCPKHFHSA-N 459.466 1.439 0 40 JDAB COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 16187880 QNVMKKMVVNLPLH-UHFFFAOYSA-N 452.529 1.700 0 40 JDAB COC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccccc1 19818014 KRPPVKBQLOUHLI-NHCUHLMSSA-N 450.495 1.549 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1OC 21010510 AUEQDVZLZKQNGF-INIZCTEOSA-N 457.574 1.398 0 40 JDAB COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1nnnn1-c1ccc(C)cc1 22108229 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CJNSGGYBLPWMMO-UHFFFAOYSA-N 452.375 1.620 0 40 JDAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9245517 ONUFFTRQDWVKBT-UHFFFAOYSA-N 489.550 1.572 0 40 JDAB O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9337493 VSJQYXWGNNZRNT-IBGZPJMESA-N 450.451 1.014 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)CC1 9412250 KTVYSKOHXXXGGR-PEBXRYMYSA-N 495.602 1.261 0 40 JDAB CCCCOCCCNC(=S)NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 9425349 JZWMRDGREPHVRM-JXMROGBWSA-N 469.629 1.918 0 40 JDAB COc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1OC 9517853 ZNLFLMFLIMKRPI-UHFFFAOYSA-N 464.438 1.040 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O 9539671 CTNFYOJASLOJBG-QKKBWIMNSA-N 498.989 1.800 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 9704254 ZQRJFAABOQZULP-UHFFFAOYSA-N 469.541 1.160 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1sccc1C(N)=O 11279950 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485.603 1.602 0 40 JDAB COc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(OC)cc2OC)cc1 28304827 BVWHVUCFWNJADS-UHFFFAOYSA-N 450.513 1.767 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 31772871 DVJBQFUCYJKGIV-IBGZPJMESA-N 489.593 1.013 0 40 JDAB COc1cc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)cc(OC)c1OC 49421705 CXMHOZXAMSMPGI-UHFFFAOYSA-N 477.470 1.880 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2F)CC1 57851545 CKOYUNCFHWAEKA-GOSISDBHSA-N 476.574 1.996 0 40 JDAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCC(C(N)=O)(N4CCCCC4)CC3)=C2C(=O)OC)cc1 67689666 ISNHGLOIJYDJGJ-JOCHJYFZSA-N 499.612 1.672 0 40 JDAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 72240537 BTXTUSMMHSZBPV-GIVPXCGWSA-N 475.634 1.967 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2)cc1 100789545 NWIIJUVDBVDRNK-ICSRJNTNSA-N 498.605 1.853 0 40 JDAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1=O 225394671 JDCFXYFJESMQMG-MOPGFXCFSA-N 494.514 1.076 0 40 JDAB biogenic,in-vitro O=C(CCc1nc(-c2ccc(I)cc2)no1)NCCN1CCOCC1 225840428 JAOHNTNTKXWCCC-UHFFFAOYSA-N 456.284 1.722 0 40 JDAB CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cn1 2731519 XUTIBJKQVLMYNY-IAQYHMDHSA-N 466.570 1.207 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](SC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4916071 BCDXFVLRYHQYGS-RVDAZCDBSA-N 468.480 1.643 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1 8593855 WRYNCPCIONZIKS-UHFFFAOYSA-N 465.422 1.279 0 40 JDAB COc1ccc(C(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1Br 8705823 AVEODRMNAGFHCU-UHFFFAOYSA-N 454.277 1.900 0 40 JDAB C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8945087 UBYOSQJNZNZWJP-OXJNMPFZSA-N 459.568 1.990 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C 9128588 NFNCBZQCFQUDBZ-UHFFFAOYSA-N 493.538 1.861 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9494956 HRIAABHFGWHOJV-UHFFFAOYSA-N 474.992 1.489 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1 9576362 XNJSIECIEQGZMX-OAQYLSRUSA-N 459.568 1.597 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Oc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1 9586172 CHWAIFFLVUZBNI-UHFFFAOYSA-N 478.461 1.389 0 40 JDAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9594043 SQIOXLFFXIRASB-UZUQRXQVSA-N 491.516 1.948 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 9662215 KPDBEAYSBAGROU-HSZRJFAPSA-N 486.550 1.503 0 40 JDAB CC1=NN(CCN2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 9707516 MGRPUCGXXWQVIO-UHFFFAOYSA-N 456.595 1.064 0 40 JDAB C[C@]1(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)NC(=O)NC1=O 12769217 BBILKUKODDINDB-HSZRJFAPSA-N 473.599 1.147 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)c1 12863909 FBNQDKFANPZAJI-UHFFFAOYSA-N 469.519 1.408 0 40 JDAB CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 12889516 RTQJCROYODRZBK-WRUMOOJNSA-N 454.614 1.853 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(N2CCCC2=O)cc1 13128138 KCWDGCOPLHDCMB-UHFFFAOYSA-N 485.562 1.774 0 40 JDAB COc1ccccc1N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)CC1 13371200 ZLSYYLIZNAOKMA-WMZOPIPTSA-N 456.611 1.518 0 40 JDAB COc1ccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1 13502724 FFTAGWVUEYCWEK-HXUWFJFHSA-N 475.567 1.298 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 14161707 XRXKYLALTBQZCW-SBUREZEXSA-N 492.598 1.419 0 40 JDAB O=C(CSc1nnc(-c2ccccc2Br)o1)NC(=O)N[C@H]1CCS(=O)(=O)C1 14165903 AIJLDAFYZYHOBV-VIFPVBQESA-N 475.346 1.604 0 40 JDAB COc1ccccc1C[C@]1(C)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 14198294 SOGYGJWHOSVZJM-QHCPKHFHSA-N 473.551 1.769 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 20036045 PBIYDWJXCBMANY-GOSISDBHSA-N 467.931 1.882 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nc(CN2CCOCC2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 22405923 ZBTDQHTXMWHBNE-SJORKVTESA-N 478.640 1.978 0 40 JDAB Cc1c(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)c(=O)n(-c2ccccc2)n1C 22756661 LLPZSADYAWDIIO-UHFFFAOYSA-N 486.550 1.905 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@H]1CCCN1S(=O)(=O)c1ccccc1 23133970 OCBIWGADXLKGBV-GOSISDBHSA-N 499.636 1.239 0 40 JDAB Cc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32957549 BSECWQSBQAINPD-GFCCVEGCSA-N 451.401 1.829 0 40 JDAB CNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 33738406 CCXXHIOAOJVUHK-GMQQQROESA-N 455.592 1.126 0 40 JDAB O=C(NCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)c1ccc(N2CCCC2=O)cc1 36400975 XOPCEZIFBQUVSH-UHFFFAOYSA-N 469.586 1.090 0 40 JDAB O=C(Nc1nc(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1cnccn1 38740231 IYYSPXNOXCCVNK-UHFFFAOYSA-N 466.523 1.801 0 40 JDAB CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1nc(=O)c2cc(OC)c(OC)cc2[nH]1 62664802 KMCXOTIQDLREIP-UHFFFAOYSA-N 475.527 1.048 0 40 JDAB CCOc1ccccc1-n1ccn(CC(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c1=O 67256546 XYBLRJNVFRQDER-UHFFFAOYSA-N 453.495 1.774 0 40 JDAB CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)[C@H]1CO 72321313 JVFXPGVKYUPGPC-VGOFRKELSA-N 455.467 1.017 0 40 JDAB biogenic,in-vitro CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC 96345800 AJIZTSNNFQCQTN-FGZHOGPDSA-N 460.538 1.963 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)nc(OC)n1 100864677 ILLWYXGGGZFRGY-BMEPFDOTSA-N 456.480 1.606 0 40 JDAB C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCN)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 205827860 ZNDKSTYNIAVIGX-CYGHRXIMSA-N 466.604 1.388 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)c1 222771307 OVEWRWSDCRQANM-UHFFFAOYSA-N 469.585 1.916 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 223627910 ICZXOPRZOZWTJS-QMMMGPOBSA-N 466.513 1.875 0 40 JDAB CCN(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 226048512 MGELZGCGTBZUJH-UHFFFAOYSA-N 474.004 1.754 0 40 JDAB COCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253403177 PLTZDJHMBSVYHF-RUKUNBKWSA-N 485.581 1.324 0 40 JDAB CC(=O)N[C@@]12CCN(CC(=O)NCCOc3ccccc3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257217561 CZMLZXSVLTWVAN-ZRJLEYOISA-N 478.593 1.982 0 40 JDAB Cc1cc(O)nc(NC(=O)CN2CC[C@H]3NC(=O)COc4ccccc4C/C=C/C[C@H]3C2)n1 257227995 FRXFTBRUGYOMLE-WTJLDUFHSA-N 451.527 1.817 0 40 JDAB CC(C)c1nc2ccccc2n1CCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1 257254835 KEWOJYAPWAOFNK-OALUTQOASA-N 493.568 1.131 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCN(C)CC3)[C@H]21 604404328 CEWYPQUQHRTZMG-QFIPXVFZSA-N 450.495 1.593 0 40 JDAB biogenic CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(S(=O)(=O)C(C)C)CC2 1549168875 ZOVDDGBIZCNJGK-FQEVSTJZSA-N 463.600 1.722 0 40 JDAB O=C(CN1CCC(CO)(NCC2CC2)CC1)NCC(=O)Nc1ccccc1Br 1654672452 WYQUICMIFNDXGE-UHFFFAOYSA-N 453.381 1.330 0 40 JDAB Cc1ccc(-n2nnnc2SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 3345783 YGUAKDCTGUDVIY-UHFFFAOYSA-N 478.538 1.206 0 40 JDAB COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(OC)c1 3525239 FURRQUXLADTLOM-UHFFFAOYSA-N 482.486 1.659 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8882867 DGBKLRYNWLMYTA-UHFFFAOYSA-N 491.635 1.762 0 40 JDAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)cc1 8906136 RZQLYIUPTYIPNK-AWEZNQCLSA-N 461.569 1.789 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O 9052271 NVCROSLWXVCWQO-DJJJIMSYSA-N 482.486 1.212 0 40 JDAB C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O 9109751 RQTRWPHICBJXKC-YSSFQJQWSA-N 478.505 1.054 0 40 JDAB biogenic CCn1cnc2c1c(=O)n(CC(=O)N(C)C[C@H]1COc3ccccc3O1)c(=O)n2Cc1ccccc1 9115379 REGPHVJOZHXUCI-IBGZPJMESA-N 489.532 1.726 0 40 JDAB NS(=O)(=O)c1ccc(CN2C(=O)N[C@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 9453047 FGEWINLWCSRYDK-KRWDZBQOSA-N 456.402 1.074 0 40 JDAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 9562148 OJQJJQIPWVPCBR-UHFFFAOYSA-N 492.351 1.578 0 40 JDAB CCCCn1c(N)c(N(C(=O)Cn2cnc3sccc3c2=O)C2CCCC2)c(=O)[nH]c1=O 9670265 KTXSCGLJLAJAQK-UHFFFAOYSA-N 458.544 1.666 0 40 JDAB C[C@@H](c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccc(F)cc1)N(C)C 9713780 UCPJLVUCLFLKAJ-NSHDSACASA-N 473.534 1.771 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1 9949887 HUFJMJPOVWCGDM-DEOSSOPVSA-N 484.578 1.727 0 40 JDAB CCN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10043910 GWTWERNXQVTWND-MRXNPFEDSA-N 476.537 1.757 0 40 JDAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2F)CC1 10049466 FTUBFULBVQGCTQ-UHFFFAOYSA-N 467.549 1.655 0 40 JDAB CCOCC(=O)N1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666231 PDLOXKYAODDRQD-HXUWFJFHSA-N 493.564 1.639 0 40 JDAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 11866878 KGPCJMLPJOTTBS-NRFANRHFSA-N 478.501 1.979 0 40 JDAB biogenic CCOC(=O)N1CCC(NS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)CC1 12016142 HYRNWMGEYGWYCJ-UHFFFAOYSA-N 475.589 1.524 0 40 JDAB C[C@H](NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O)c1cccc(Cl)c1 12624330 JLAWRNWTIKMSLQ-WTOJCKNJSA-N 472.922 1.927 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=O 12676748 KDRCJOBBZQUAHM-UHFFFAOYSA-N 488.541 1.245 0 40 JDAB CC(C)n1nc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O 13129912 KZUWTJJBQXDQHL-UHFFFAOYSA-N 472.523 1.141 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 13145474 GVBHTMQJZHOXOY-UHFFFAOYSA-N 484.534 1.697 0 40 JDAB CCN1CCN(C(=O)[C@H](C)OC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 14167737 UYXRRONYSMAJBF-PGRDOPGGSA-N 463.534 1.990 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 15198725 RSOCLCNRHHELKM-OAHLLOKOSA-N 482.580 1.611 0 40 JDAB CCOc1cc2c(cc1CNC(=O)CCc1c(C)nc(N3CCOCC3)[nH]c1=O)O[C@@H](C)C2 21404224 RVXSDBOVCIGIIN-HNNXBMFYSA-N 456.543 1.886 0 40 JDAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2=O)c1 23880909 JJIBADDWPGGLMZ-JOCHJYFZSA-N 474.539 1.660 0 40 JDAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C(=O)N1CCc1ccccc1 25665817 FQEOWXVIFHGDPI-NRFANRHFSA-N 499.589 1.524 0 40 JDAB CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc(C3CC3)nc21 32238315 QCOQIIMHWDAPFN-UHFFFAOYSA-N 491.548 1.711 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC1CCN(C(=O)C2CC2)CC1 32908695 DFSONYGGFSTMJR-LJQANCHMSA-N 453.630 1.912 0 40 JDAB COc1ccc(C(=O)N[C@@H](C)c2ccccc2NS(C)(=O)=O)cc1S(=O)(=O)N(C)C 36397618 CTWFNOCTERXEBU-ZDUSSCGKSA-N 455.558 1.808 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(CC)ccc2[nH]c1=O)C[C@H]1CCCO1 57607117 AQIANUAAJINVOT-LJQANCHMSA-N 454.531 1.821 0 40 JDAB CN(CCS(=O)(=O)NCCc1cc(F)cc2c1OCOC2)S(=O)(=O)c1ccc(F)cc1 62572035 VRMZAWOCVWOSOX-UHFFFAOYSA-N 476.523 1.614 0 40 JDAB CS(=O)(=O)c1ccc(-n2nnnc2COC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1 95954546 FIUBTYCKBSLKDH-UHFFFAOYSA-N 497.577 1.980 0 40 JDAB CC(=O)C(=O)N[C@H]1/C=C(C)\C=C/[C@@H](O)C/C=C(C)\C=C\[C@@H](O)C[C@@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C 104133419 ATDILMLBOZKFGI-GTIBVUFKSA-N 459.539 1.718 0 40 JDAB CCn1cc([C@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C)S(=O)(=O)N2)c(C)n1 208531168 DIZCJOXOIIBDIW-QZTJIDSGSA-N 465.576 1.167 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 225224783 QRSDAHNMLDQHCU-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB COc1ccccc1N1CCC(O)(CN2CC[C@](O)(CN3CCC(NC(C)=O)CC3)C2)CC1 257214634 CMRQZDZARDKVLE-VWLOTQADSA-N 460.619 1.064 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccccn1)C2 1549166936 KQHWGTUIQZYNIT-QFIPXVFZSA-N 461.566 1.698 0 40 JDAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1 3215465 GWDRRHMZYJIQNO-UHFFFAOYSA-N 459.568 1.987 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)c1 4056849 DRNHTLPFISWMEX-UHFFFAOYSA-N 470.555 1.594 0 40 JDAB COc1ccc(CCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 4195451 ZFXKCZUAHNHMCM-UHFFFAOYSA-N 489.594 1.676 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)c1cnn(-c2ccccc2)n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 8879923 FBECMFUJMSLBOX-UHFFFAOYSA-N 496.572 1.117 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)N1CCc2ccccc21 9284122 VAKPNXINMQCWHS-QFIPXVFZSA-N 474.535 1.893 0 40 JDAB NC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)cc3)c(=O)[nH]2)cc1 9518071 YGTLIFIVEUDULB-UHFFFAOYSA-N 456.459 1.573 0 40 JDAB C[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9544973 HJJDNFRVBKQGMI-MRXNPFEDSA-N 475.523 1.008 0 40 JDAB CSCC[C@H](NC(=O)CCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O 11866867 KBHULYYOJJWRFD-KRWDZBQOSA-N 462.524 1.489 0 40 JDAB COc1ccccc1CNC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C 12867284 LPMYZULMHBISPK-PZJWPPBQSA-N 478.659 1.771 0 40 JDAB biogenic C[C@H](C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 12985760 DYKMXVQUSDHXOP-OLMNPRSZSA-N 452.529 1.423 0 40 JDAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n(-c2ccccc2)n1 13128187 HZBPJTLFVGTQLY-UHFFFAOYSA-N 458.544 1.731 0 40 JDAB O=C(NCCCCCCNC(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ncccn2)CC1 19074977 JVPSEXWIDJYVKI-UHFFFAOYSA-N 496.620 1.190 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@H]1CCOc2ccccc21 19353253 JOLLSGKOACEZEY-IBGZPJMESA-N 490.534 1.513 0 40 JDAB O=C(CSc1nnnn1-c1cccc(F)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 19418472 AVJQAGWQWOQWRZ-UHFFFAOYSA-N 492.558 1.231 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3)CC2)cc1 19797314 KIXVSWZSQBTGTC-VXKWHMMOSA-N 477.608 1.407 0 40 JDAB COc1ccc(OC)c(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(C(C)=O)CC2)c1 22698533 LZXWEKDHVLWDHB-UHFFFAOYSA-N 458.515 1.177 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1 23882220 ZPJUSOXVEIIPIL-VWLOTQADSA-N 498.605 1.915 0 40 JDAB CCOc1ccc(OCC(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3CC)CC2)cc1 28559056 NPIXFXQSMDGJQV-UHFFFAOYSA-N 454.531 1.585 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O 29639537 SPAVQNNFSKREDF-QFIPXVFZSA-N 492.504 1.265 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)c1 35877588 NCKZGICWWDVGEJ-DOLBFCBYSA-N 452.511 1.960 0 40 JDAB biogenic CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 36625483 WERNIXOHQXIJCQ-QFIPXVFZSA-N 457.552 1.524 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)cc1 44842632 IPHDWAZBDISWOF-UHFFFAOYSA-N 479.515 1.821 0 40 JDAB Cc1cccc(CCCOC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)n1 84229401 RGZKRQURCQVCRK-SFHVURJKSA-N 452.554 1.645 0 40 JDAB Cc1noc(-c2ccc(N3CCC[C@H](C(=O)N4CCC(C(N)=O)(N5CCCCC5)CC4)C3)nc2)n1 90591875 LNNHOABHGGGSTQ-FQEVSTJZSA-N 481.601 1.989 0 40 JDAB CCn1c(C)nc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)ccc21 257242824 IEINAUBVPLJXMH-TUVUNVSASA-N 464.530 1.286 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 409146723 VVVJAXYTLBAZKW-LYDRAKHJSA-N 463.826 1.694 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 3332086 GXHWDEGOXSBMPK-UHFFFAOYSA-N 479.536 1.684 0 40 JDAB CS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)ccc21 9155960 CMLMPQKPWPDGNO-QFIPXVFZSA-N 455.492 1.421 0 40 JDAB O=C(NC[C@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519416 DWWZLWBHKSTXQH-KRWDZBQOSA-N 463.490 1.639 0 40 JDAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1 9699420 YBLGNBXFPJSTTC-UHFFFAOYSA-N 495.565 1.926 0 40 JDAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)NCc1ccc2c(c1)OCO2 9761859 GWFGSKNZJSSWDF-UHFFFAOYSA-N 451.435 1.833 0 40 JDAB Nc1nc(SCC(=O)N2CCOCC2)[nH]c(=O)c1NC(=O)c1ccc(Br)cc1 12033155 CAZKSCVIAJUUMK-UHFFFAOYSA-N 468.333 1.318 0 40 JDAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC 12407353 AHCAYOWRRFTKBZ-UHFFFAOYSA-N 460.512 1.706 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)c1C 12692658 YPOCQKOBJREFOX-BVZFJXPGSA-N 469.586 1.887 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc1 13009462 IIJJBHYCYSMDFJ-UHFFFAOYSA-N 455.544 1.748 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)NC[C@H]1CCCO1)OCO3 19940499 YNMURRJAPFNAOA-LJQANCHMSA-N 488.610 1.835 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl 21172655 UMCKJBJSZHQRLJ-GFCCVEGCSA-N 457.401 1.924 0 40 JDAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1)S(C)(=O)=O 22252092 KGMRPEWQDMLWLD-UHFFFAOYSA-N 457.530 1.389 0 40 JDAB CCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)c1 23912526 PSXZDOQMCQUNHG-UHFFFAOYSA-N 459.524 1.968 0 40 JDAB CCOC(=O)C1CCN([C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cc(C)ccc2OC)CC1 36596331 VQJQGJHUHOYHOQ-VQIMIIECSA-N 459.586 1.218 0 40 JDAB COc1ccc(CCNC(=O)C(=O)Nc2ccc(N3CCCCS3(=O)=O)c(OC)c2)cc1OC 40283359 MFCXVNKBVHDCBW-UHFFFAOYSA-N 491.566 1.940 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@@H]3C2=O)cc1 95472420 REXNQECAGLTLRP-VKJFTORMSA-N 465.487 1.533 0 40 JDAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)n1 101815342 AUDQMFWKZFVEFN-HDICACEKSA-N 469.523 1.784 0 40 JDAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 102886419 SQBOHWGUONPFGM-IJFYOMKJSA-N 468.897 1.539 0 40 JDAB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@]4(O)C[C@@H](O)C[C@@H]5OC(C)(C)OC[C@]54[C@H]3[C@H](O)C[C@]12C 123307961 YYQHRUMBJYAHKE-WECPBOKNSA-N 468.587 1.511 0 40 JDAB O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O 217630973 UEKYUIWOLDXTBV-MNNAGPFQSA-N 457.533 1.779 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222805612 UMJYGFZJRKEASP-HNNXBMFYSA-N 477.539 1.353 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 223616652 GIMDMUAOQQUYKZ-OAHLLOKOSA-N 481.596 1.689 0 40 JDAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OCc1cccc(Br)c1 239274990 BAWKASVQYQUJCP-VIYGXFRKSA-N 516.341 1.622 0 40 JDAB biogenic COc1ccc(-c2csc(NC(=O)CN3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)n2)cc1 257225512 FGNWFBBOYNVZQZ-RXVVDRJESA-N 480.612 1.618 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)CCCNS(=O)(=O)c3ccc(F)cc3)CC2)C1 566754094 QAXXJHMQKOWJOG-RTBURBONSA-N 482.622 1.533 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1239894 WSHHQLFXPFTXNM-MRXNPFEDSA-N 452.554 1.502 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4c(Cl)cnn4C)[C@H]3SC2)s1 2807912 ICNVDZSUZUOYKK-YMTOWFKASA-N 486.988 1.378 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(C)C)C(=O)O 6135098 ZZHGKGQIPZGFLE-OZADORHWSA-N 486.562 1.139 0 40 JDAB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1nc2cc(C)ccc2o1 8763778 SQBVBQXRQDPFLU-XIYVOTBMSA-N 478.454 1.171 0 40 JDAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O 8880194 WXNJVLYXCKMXFD-IUZFBFHQSA-N 475.465 1.021 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCc1cc(=O)n2cc(Br)ccc2n1 9550993 QAQIYUWZMMCNEV-UHFFFAOYSA-N 491.323 1.629 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2)c1 9576847 YUYFWAPUUYGKSA-IBGZPJMESA-N 465.503 1.004 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1 9974323 MRERQDKDQAEZMB-CQSZACIVSA-N 453.542 1.382 0 40 JDAB Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1 11904124 UVOHWENGIUVNFM-LJQANCHMSA-N 451.570 1.643 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1 11997575 ZRYVEUXIJISFSA-KRWDZBQOSA-N 453.542 1.462 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnc(-c3cccnc3)o2)CC1 12005908 ABOARSRMGOADBB-UHFFFAOYSA-N 464.529 1.362 0 40 JDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12470531 VXYUJQABEFUDES-MQFRRQCYSA-N 465.575 1.953 0 40 JDAB Cc1cccc(N2CCN(C(=O)CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)CC2)c1 12527683 MKLPMDYLYATAMI-DEOSSOPVSA-N 464.566 1.628 0 40 JDAB COC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1 12528978 WQZSSVPJBQLXCA-UHFFFAOYSA-N 460.936 1.151 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)NNC(=S)NC1CCCCC1 12623248 JHCDRJBDUGAICH-UHFFFAOYSA-N 499.684 1.332 0 40 JDAB CC[C@@H](C)N(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 13006030 OINHFNODYXOKJV-AEFFLSMTSA-N 461.540 1.263 0 40 JDAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13117675 XLACUZNSSPRVFA-QGZVFWFLSA-N 457.552 1.742 0 40 JDAB COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(OC)cc1OC 13501897 LMVZWJPKMFNDFG-UHFFFAOYSA-N 450.517 1.675 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCOCC3)C2)cc1Cl 13567130 CVFJMZSIJPIWIJ-MRXNPFEDSA-N 459.996 1.588 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N(C)CCc1ccncc1 13691105 PNFLCXVKWPUFLH-AWEZNQCLSA-N 453.542 1.266 0 40 JDAB COc1ccccc1CCNS(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC 13735585 GDXXLMUUIJDZNU-UHFFFAOYSA-N 482.580 1.927 0 40 JDAB CCc1ccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4sc(=O)[nH]c4C)CC3)CC2=O)cc1 14182443 DKFWAOPTILFCEK-INIZCTEOSA-N 478.596 1.193 0 40 JDAB O=C(Cn1cnc2ncccc2c1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14244437 IDMAUSWAPUWDHL-UHFFFAOYSA-N 463.903 1.105 0 40 JDAB Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 17012708 RJJIDACLKRYWRH-UHFFFAOYSA-N 482.404 1.895 0 40 JDAB Cn1ncc2c(=O)n(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cnc21 19299423 JOUXQGUWZBUEDC-UHFFFAOYSA-N 464.935 1.597 0 40 JDAB CCn1c(CN(C)[C@@H]2CCS(=O)(=O)C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 20679874 ZKYXADHKLKZPHW-MRXNPFEDSA-N 454.618 1.850 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 21600796 KJZIHYAZVWELPD-CRICUBBOSA-N 462.506 1.927 0 40 JDAB CCOc1ccccc1OCC(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22433133 UWOKEPPXKUJXEV-UHFFFAOYSA-N 496.520 1.541 0 40 JDAB CN(C)C(=O)CN1CCN(C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 22783280 MCCPHJNPBGQZEK-UHFFFAOYSA-N 463.626 1.626 0 40 JDAB NS(=O)(=O)c1ccc(OCCSc2nnc(N3CCOCC3)n2Cc2ccccc2)cc1 24173054 MEEIKIIOOROMOH-UHFFFAOYSA-N 475.596 1.982 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C(=O)NC)c3)CC2)o1 24623844 RTZVOBWJBRIFDJ-UHFFFAOYSA-N 477.539 1.533 0 40 JDAB O=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 25068039 PIYNICDFUCCJIX-QGZVFWFLSA-N 468.649 1.027 0 40 JDAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(CC(=O)Nc4cccc(Cl)c4)CC3)ccc21 27914846 NVYNRZANOMTENO-UHFFFAOYSA-N 477.974 1.475 0 40 JDAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 32823518 XFKKDIQFWGMSTP-UHFFFAOYSA-N 453.524 1.216 0 40 JDAB CN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1 35442574 XFKBPSQEEVQUBH-DWLFOUALSA-N 482.547 1.842 0 40 JDAB biogenic,in-vitro O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(N3CCSCC3)nc(N3CCSCC3)n2)C1 100211568 GVHJEPXIVNDBHV-IAGOWNOFSA-N 471.656 1.763 0 40 JDAB CC(C)N1C(=O)C(=O)N(CN2CCC[C@@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O 105672834 ZCZISKGPKJSHSC-DLBZAZTESA-N 479.578 1.371 0 40 JDAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1 224627697 XNGOHOXXDWWXSF-UHFFFAOYSA-N 459.575 1.718 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ncn[nH]3)CC2)cc1OC 226074316 IMQUGSFMUCAZOJ-UHFFFAOYSA-N 455.562 1.131 0 40 JDAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCOCC4)C[C@@H]13)O2 253408852 YURWDSRKVPTDFS-ONTIZHBOSA-N 455.555 1.604 0 40 JDAB COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)c(OC)c1 916570 PQCMRUUFYSLXRZ-UHFFFAOYSA-N 451.520 1.958 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 8611616 CPXHMXFSONYXHI-IBGZPJMESA-N 486.594 1.316 0 40 JDAB CCOC(=O)CCCNC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8692496 ORUANKNAQRVAIV-INIZCTEOSA-N 460.936 1.496 0 40 JDAB O=C(COC(=O)C1(c2ccccc2)CC1)NCCNC(=O)COC(=O)C1(c2ccccc2)CC1 8825654 YVYVPHBOEUKZCS-UHFFFAOYSA-N 464.518 1.769 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCN(C(=O)c2cccs2)CC1 9056456 WOMFMEAXNKWHAW-NRFANRHFSA-N 458.565 1.878 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)NCc3cccc(OC)c3)C2)cc1 9183823 BBNTZVMXZZWBFW-IBGZPJMESA-N 489.594 1.927 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nnc(-c3ccsc3)n2)c(=O)[nH]c1=O 9501805 UQLKZMIDTSMRCA-UHFFFAOYSA-N 480.554 1.867 0 40 JDAB O=c1c2ccccc2nnn1CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 9545156 BCUDUVRFQIPJGH-UHFFFAOYSA-N 486.535 1.612 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1C 9689906 LHNQBEXFYPVJOS-UHFFFAOYSA-N 481.596 1.550 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 9708496 KNZOUCGMZKOWIZ-UHFFFAOYSA-N 482.580 1.906 0 40 JDAB Cc1cccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)c1C 10275612 FAXXCAAVHVRARX-UHFFFAOYSA-N 477.546 1.957 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccc(C)cc1)N(C)C 11904190 PUXAFPOZFKTIIE-SFHVURJKSA-N 481.596 1.651 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CCC(=O)NC(=O)NCc3ccccc3)C2=O)cc1OC 12251924 FLWKJQIBSPTAHK-HSZRJFAPSA-N 454.483 1.887 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(-n2cnnn2)c1 12780015 NIRODFHYDBVIHW-INIZCTEOSA-N 450.521 1.840 0 40 JDAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(OC)c1 12926416 LYTZHZGAKSYUKR-HNNXBMFYSA-N 478.523 1.909 0 40 JDAB CCn1cc(C(=O)NCCCCCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c(=O)c2cc3c(cc21)OCO3 13625729 MYLBNBXICLONSF-UHFFFAOYSA-N 483.481 1.056 0 40 JDAB CC(C)(C)c1cc(NC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)n([C@H]2CCS(=O)(=O)C2)n1 23073461 HDVXQXQKHKNLIO-DOTOQJQBSA-N 490.561 1.738 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)c1ccccc1 23248927 KUNJRANNNSFPFF-UHFFFAOYSA-N 450.539 1.333 0 40 JDAB Cn1cc(S(=O)(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c(=O)n(C)c1=O 24707989 PIHFUQJGPIEPTF-UHFFFAOYSA-N 451.892 1.141 0 40 JDAB Cc1cc(=O)nc2sc(N3CCN(C(=O)[C@H](NS(=O)(=O)c4cccs4)C(C)C)CC3)nn12 32909768 JASQSXKUBIKSIC-MRXNPFEDSA-N 496.640 1.173 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc12 36357223 LUEXQILLUDSFOP-FTUNRGFVSA-N 454.483 1.849 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(Cc4ccc(F)cc4)CC3)n2Cc2ccccc2)n(C)c1=O 54263564 NISIFCKBMBDPJN-UHFFFAOYSA-N 462.529 1.943 0 40 JDAB CCCCNC(=O)Cn1cc(I)c(=O)c(I)c1 57378998 OJVZPQOPYSBRRE-UHFFFAOYSA-N 460.053 1.974 0 40 JDAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCOCC1 58159753 PKESUFKBFYGHHM-OAQYLSRUSA-N 471.627 1.937 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccnc4Cl)c(=O)c3s2)C1 67239648 KAOISHZJCIVSPR-LBPRGKRZSA-N 475.962 1.893 0 40 JDAB CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 72260196 CPXPPILZKYYJQV-UHFFFAOYSA-N 489.374 1.683 0 40 JDAB O=S(=O)(NC[C@@]1(O)CCOc2ccccc21)c1ccc(N2CCCCS2(=O)=O)cc1 77100007 QVJRCKYWXYQPOE-FQEVSTJZSA-N 452.554 1.565 0 40 JDAB CN1CCOc2ccc(NS(=O)(=O)c3ccc(N4CCCCS4(=O)=O)cc3)cc2C1=O 77200726 GXZHALRGXBLOCS-UHFFFAOYSA-N 465.553 1.882 0 40 JDAB O=S1(=O)CC[C@@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(Br)cc2)C1 104895660 IMRGBWGDPVBZHK-MRXNPFEDSA-N 481.434 1.349 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(F)cc2)CC1=O 138693895 ZMTCJDWMVGRMIY-CYBMUJFWSA-N 459.430 1.518 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@@H]4C)nc(=O)c32)cc(C(=O)OC)c1 139105099 FNDPIKOJVVRQAP-BLLLJJGKSA-N 497.508 1.786 0 40 JDAB CCn1c(=O)oc2cc(NC(=O)CN3[C@H](C(=O)O)C[C@H](NC(C)=O)[C@@H]3c3ccccc3)ccc21 257276009 NRZUIZFVHUNLFP-JLMWRMLUSA-N 466.494 1.958 0 40 JDAB O=S1(=O)CC[C@H](N(N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575425428 YXWJISGYZHEAPN-MOPGFXCFSA-N 490.669 1.604 0 40 JDAB Cc1ccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 3347975 UJNPYYAMABXQGT-UHFFFAOYSA-N 486.602 1.840 0 40 JDAB CCOC(=O)CCCn1nnnc1-c1ccc2c(c1)[C@@H](Oc1ccc(=O)[nH]n1)[C@](C)(O)C(C)(C)O2 3916953 NMOVZVDTGJSEMC-OFNKIYASSA-N 484.513 1.809 0 40 JDAB in-man Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 8723429 LZSHFVHSOXXEBK-UHFFFAOYSA-N 474.568 1.722 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2nc3nc(C)cc(C)n3n2)NC(=O)N[C@@H]1c1ccccc1 8745978 OVNLYOMXHLZEOA-QGZVFWFLSA-N 450.455 1.769 0 40 JDAB COc1cc(C(=O)N[C@H](C(=O)N2C(=O)c3cccc(N)c3C2=O)C(C)C)cc(OC)c1OC 9130915 KBYNSNSHOZDLAR-SFHVURJKSA-N 455.467 1.872 0 40 JDAB Cc1cccc(-n2c(SCc3nc4ccccc4c(=O)n3CC(N)=O)nnc2N2CCOCC2)c1 9217702 OOPYUSSDRFVRJT-UHFFFAOYSA-N 491.577 1.900 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)CC1 9578282 BDKDFROXFNXGJF-UHFFFAOYSA-N 497.581 1.490 0 40 JDAB O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9660828 NTWPUAFAVAIESU-UHFFFAOYSA-N 468.535 1.361 0 40 JDAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9712408 OGUASMWQNKFYQI-HXUWFJFHSA-N 467.547 1.660 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9798746 BFXCAPUSXSWSCD-GAJHUEQPSA-N 485.518 1.403 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1 9806649 ILSZHOLQDCMYCZ-LJQANCHMSA-N 459.568 1.714 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1 10232189 UNYXQNCTSYZWEZ-GOSISDBHSA-N 466.410 1.923 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 11242297 WQPXKQOMCFYFOJ-KRWDZBQOSA-N 480.583 1.821 0 40 JDAB CCN(CC)C(=O)Cn1c(=O)n(CC2CCC(C(=O)N3CCOCC3)CC2)c(=O)c2sccc21 12414397 YQLKZVUCWQNTLG-UHFFFAOYSA-N 490.626 1.758 0 40 JDAB C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)c1ccc(S(C)(=O)=O)cc1 12590542 RINMAGUFOVXYAY-INIZCTEOSA-N 495.623 1.668 0 40 JDAB Cc1ccc(-c2nnc(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)n2N)cc1 12855537 BBBLOGAHIJPQSE-FQEVSTJZSA-N 494.577 1.570 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NN1C(=O)N[C@@](C)(CCc3ccccc3)C1=O)C2=O 13117228 VPOZOUVNZBQIMD-QABPDZFRSA-N 455.515 1.462 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 13732518 YKOSAZGSAFURPH-UHFFFAOYSA-N 479.580 1.663 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1 16832402 AUWHGCPHJPMNKT-UHFFFAOYSA-N 482.584 1.150 0 40 JDAB OC[C@@H](O)Cn1c(SCCSc2nc3ccccc3n2C[C@@H](O)CO)nc2ccccc21 18037509 GFYZLEOEYCXXGS-IYBDPMFKSA-N 474.608 1.977 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2SC(=O)N(CC(=O)Nc3ccc([SH](=O)=O)cc3)C2=O)cc1 27460800 IMLBTSGIRAAJLP-INIZCTEOSA-N 461.521 1.997 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)C[C@@H](C)O1 30665754 PWPPBTMMWYZOPU-RTBURBONSA-N 494.658 1.602 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 32794477 HLHIIKGQBKQWGZ-UHFFFAOYSA-N 482.580 1.942 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C 36384825 PWKIHWXBAHPELW-BLLLJJGKSA-N 485.946 1.555 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 169683813 IZSPADOKCWJBKM-XTDOFWJNSA-N 450.241 1.714 0 40 JDAB Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3cncn3)CCO2)ccc1Cl 585286250 NONVROWSBLLPFT-HSZRJFAPSA-N 490.992 1.081 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(=O)c2c(C)cc(C)cc2C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4744214 VXVBBGGBDYMQJH-KIPYVPQSSA-N 494.493 1.852 0 40 JDAB COc1cccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1 8764835 IZZYWZKFZALMTO-IBGZPJMESA-N 457.600 1.933 0 40 JDAB biogenic CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 8789970 LSNUOLLEUCBRTQ-UNGSAITNSA-N 485.578 1.893 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2 9335158 UXDQYUKFSJFQRZ-UHFFFAOYSA-N 462.480 1.540 0 40 JDAB Cn1c(N)c(-c2c(-c3ccc(C4CCCCC4)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O 9483375 ONGNUATWMABOPH-UHFFFAOYSA-N 490.564 1.927 0 40 JDAB Cc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C 9577719 KQZNLSYZGUUJDP-FQEVSTJZSA-N 463.531 1.612 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 9828740 MUDZAUWCHHEQQH-UHFFFAOYSA-N 452.539 1.773 0 40 JDAB CC[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13502993 BVEMCXJGDJVUCS-TZIWHRDSSA-N 481.615 1.819 0 40 JDAB CC[C@@H](NC(=O)Cc1c(C)c2c(OC)cc(OC)cc2oc1=O)C(=O)N[C@H](CCSC)C(=O)O 15969452 IXNFAEJADGPQSR-HZPDHXFCSA-N 494.566 1.878 0 40 JDAB biogenic CSCC[C@H](NC(=O)NCCCCCCNC(=O)N[C@H](CCSC)C(=O)O)C(=O)O 16248628 FFMYTOQKCBJFEK-OKILXGFUSA-N 466.626 1.558 0 40 JDAB CC(C)(NC(=O)N1CCN(C=O)CC1)c1cccc(C(C)(C)NC(=O)N2CCN(C=O)CC2)c1 19075300 KQBMJZLKNBWXOK-UHFFFAOYSA-N 472.590 1.124 0 40 JDAB Cc1ccc(C)c(N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)S(=O)(=O)N(C)C)c1 19867440 PHEFLWYELAPTJY-UHFFFAOYSA-N 494.639 1.449 0 40 JDAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)Nc2ccc(F)cc2F)CC1 20465560 FSHZLYUVDKLEGI-WZYRSQIMSA-N 492.523 1.406 0 40 JDAB biogenic,in-vitro COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 22334105 JHMHHMYSVZSNSX-AWEZNQCLSA-N 470.569 1.751 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)N1CCOCC1 22383847 TZJMSCNUFWJGKL-UHFFFAOYSA-N 459.524 1.770 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 38753139 NWVNSHWGBWXFIH-INIZCTEOSA-N 458.606 1.318 0 40 JDAB COc1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@H]3C2=O)c1 79486118 YVAISEJIQGBIRF-JZXOWHBKSA-N 454.460 1.887 0 40 JDAB CCOC(=O)/C=c1/s/c(=C\c2ccccc2C(F)(F)F)c(=O)n1CC(=O)N(CC)CC 96792908 QEPXRWFJBZIEHE-UBTMQFKDSA-N 456.486 1.969 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 105351512 XHTCCVSZASATDB-PXLNBCAGSA-N 499.951 1.701 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222848616 WKEVPZHGCIUKJS-INIZCTEOSA-N 463.556 1.633 0 40 JDAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)COCC(=O)O)C[C@@H](Oc2ccccc2F)[C@@H]1O 257232435 GKUYPQIJHPSPDT-GNRVTEMESA-N 464.465 1.563 0 40 JDAB NC(=O)C[C@H]1CN(CC(=O)N2CCN(Cc3ccccc3)CC2)C[C@H]1OC(=O)c1ccccc1 643587251 ZVNMDFNAVRSVDH-XZOQPEGZSA-N 464.566 1.364 0 40 JDAB CN(C)C(=O)Cn1cc(C(=O)N2CCC[C@H]3NC(=O)COc4ccccc4CC=CC[C@H]32)ccc1=O 2037885074 WGYVHHQSKBLDFP-FGZHOGPDSA-N 492.576 1.607 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)nc21 2316339 UIGTVZYNEARHJE-UHFFFAOYSA-N 496.549 1.355 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2624607 DFNSHCTVMPAENC-UHFFFAOYSA-N 468.963 1.428 0 40 JDAB COc1ccc(C(=O)OCC(=O)c2ccc(CNC(C)=O)o2)cc1S(=O)(=O)N1CCCC1 8880365 SKDDJXVSXITMRZ-UHFFFAOYSA-N 464.496 1.749 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1 8893914 DIWDKPGDMMLFFS-HNNXBMFYSA-N 476.580 1.959 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1 9464086 MAVSEZUPTOATFB-LFIBNONCSA-N 457.552 1.777 0 40 JDAB Cc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1 9713822 PHIKIAVPDMWCTI-UHFFFAOYSA-N 451.574 1.982 0 40 JDAB Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc4c(c2)OCO4)CS(=O)(=O)C3)cc1 10250498 OZBPUUUAESIFAT-UHFFFAOYSA-N 468.491 1.593 0 40 JDAB CN(C)S(=O)(=O)c1ccc2oc(SCCOc3ccc(S(N)(=O)=O)cc3)nc2c1 12578667 VZAAEZJXZAIBTP-UHFFFAOYSA-N 457.555 1.897 0 40 JDAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12846841 AMEOVYMLDUXSIR-KDOFPFPSSA-N 454.520 1.255 0 40 JDAB O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13140987 GGTMGWWARLHBBJ-UHFFFAOYSA-N 462.572 1.554 0 40 JDAB COc1ccc(C(=O)NCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1OC 14113550 YYHSBMIRLZRQSQ-OAHLLOKOSA-N 468.510 1.656 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)c(C)n1CCc1cccs1 14129399 BDAGVQBJOXDXDI-KRWDZBQOSA-N 451.570 1.947 0 40 JDAB CS(=O)(=O)CC[C@H](C(=O)N1CCN(CCOc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O 18121654 IOLZKPVAMJPBCB-JOCHJYFZSA-N 499.589 1.309 0 40 JDAB O=S(=O)(c1cccc2nsnc12)N1CCN(Cn2nnn(-c3ccccc3)c2=S)CC1 19078802 IJBIJXKALGJNLU-UHFFFAOYSA-N 474.597 1.767 0 40 JDAB Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccc(F)cc3)CC2)cc1 19797014 ZDNKAOUYQJPLMS-SFTDATJTSA-N 452.573 1.896 0 40 JDAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NCc1cccs1 21180637 QLDSIVDNGQJYBZ-UHFFFAOYSA-N 480.564 1.780 0 40 JDAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 23865710 YDMBFHMGMVLORI-QFIPXVFZSA-N 473.595 1.906 0 40 JDAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 23892902 QFXSIHJMVADXLI-UHFFFAOYSA-N 488.566 1.297 0 40 JDAB C[C@@H](OC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br)C(=O)NC1CC1 32776324 BKOAUOSEAQAHER-IAQYHMDHSA-N 475.361 1.193 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C(=O)c2cccs2)CC1 36441092 RLXUREYZDZRVFL-UHFFFAOYSA-N 492.623 1.474 0 40 JDAB CN1CCN([C@@H](CNC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2cccs2)CC1 48324739 SACNHRWNTBFGJQ-CYFREDJKSA-N 467.595 1.546 0 40 JDAB Cc1nc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccc(Br)s3)CC2)cn1C 62620744 WLHILMGFKYZHRH-UHFFFAOYSA-N 476.422 1.175 0 40 JDAB Nc1nc(N2CCN(CC(=O)N3CCCC3)CC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1 67336474 YGWMZAKOVOVHNQ-UHFFFAOYSA-N 475.956 1.526 0 40 JDAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@H]1CO 72321512 RFDLWMPUSIZGQC-DENIHFKCSA-N 474.514 1.821 0 40 JDAB biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1COCC(=O)N1Cc1ccccc1 77197611 VUXJLYPXAPMDLS-IBGZPJMESA-N 467.507 1.644 0 40 JDAB COc1ccccc1N(CCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(C)(=O)=O 223688234 FZRSLTJUJNNDIZ-UHFFFAOYSA-N 495.623 1.775 0 40 JDAB COc1ccccc1OCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 224034731 XGQKVFHYIFUDKL-UHFFFAOYSA-N 450.513 1.534 0 40 JDAB CCn1c(S/C(=C/C2C(=O)NC(=O)NC2=O)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408632769 KGZCBUFGNIJCGK-MDWZMJQESA-N 461.456 1.025 0 40 JDAB COc1cc(CN(C)C[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585273783 RTBDKFAYICAWFQ-RUZDIDTESA-N 471.602 1.660 0 40 JDAB CN1CCC(CC(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)CC1 643565334 CRPACWHXKCXXSC-FCHUYYIVSA-N 473.614 1.190 0 40 JDAB COCCN1CCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)CC1 643575728 NEJFGCDPJUOOLZ-UHFFFAOYSA-N 467.566 1.820 0 40 JDAB O=C1CC[C@H](N2C(=O)c3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3C2=O)C(=O)N1 1965867475 RKAFYSIKAVFVPS-ZDUSSCGKSA-N 497.407 1.787 0 40 JDAB C=C(O)O[C@@H]1[C@H](COC(C)=O)O[C@H](OCc2ccccc2F)[C@@H](NC(C)=O)[C@H]1OC(C)=O 4131534 XFHGIISRFRDGLH-AFDCHOCNSA-N 455.435 1.481 0 40 JDAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCC(=O)NC(=O)NCc1ccco1 4144634 USVGYYINJHUAAN-MRXNPFEDSA-N 463.512 1.709 0 40 JDAB CCn1c(CN2C[C@@H](C(N)=O)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8778807 ZLJZNHCLCGQTFJ-NRFANRHFSA-N 485.566 1.330 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c1 9349109 XIFJOAXBUZAOPM-QHCPKHFHSA-N 491.614 1.976 0 40 JDAB CCNC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9546138 GFCALPUXSNJWHO-UHFFFAOYSA-N 463.468 1.261 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)N3CCCCC3)CC2)cc1C(N)=O 9912749 RIDNAICBFLUZIN-HXUWFJFHSA-N 491.614 1.461 0 40 JDAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)nn1 9974356 UTZYPBAWFSROQQ-RTBURBONSA-N 465.418 1.960 0 40 JDAB CCOC(=O)C1=C(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)N(C)C(=O)N[C@H]1c1ccccc1 12412413 GAUPVHSQEYFMPT-HNNXBMFYSA-N 486.916 1.301 0 40 JDAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)CC2 12578966 GOXJWSUKPYPMRY-FQEVSTJZSA-N 495.561 1.687 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 12854397 SKNWZLKBDMUQNJ-STEAMIEHSA-N 493.582 1.807 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 13070850 OTXZLBGAHQRUDJ-GAJHUEQPSA-N 492.598 1.628 0 40 JDAB O=C(CN(CCc1ccccc1)C(=O)CN1C(=O)COc2ccccc21)NC[C@H]1CCCO1 13086320 FDUXSYJGCSDOSP-HXUWFJFHSA-N 451.523 1.779 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)N[C@H](C)C(=O)O)CC2)C(C)C)cc1 15958378 GGSBIGVPZXFKJQ-CRAIPNDOSA-N 453.561 1.126 0 40 JDAB CCc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 16751775 MHPRNFHDSDHYQD-HNNXBMFYSA-N 471.988 1.925 0 40 JDAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1 22228828 JTITUKNYTPBJFR-UHFFFAOYSA-N 451.932 1.658 0 40 JDAB Cn1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nnc1[C@@H]1CCS(=O)(=O)C1 23139344 NUULEHXHIWQOKF-GFCCVEGCSA-N 482.588 1.930 0 40 JDAB O=C(NNC(=O)[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 26692486 HPJRUDHIBAHJDE-QHCPKHFHSA-N 499.589 1.954 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30947504 YCBBZHVTGPSKNR-LJQANCHMSA-N 499.998 1.707 0 40 JDAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)NC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)C1 32913136 HLBKSSQPGKMCAE-QGZVFWFLSA-N 487.644 1.416 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(CC(=O)Nc3ccccc3Cl)CC1)C2=O 35392861 KWFBLQTWGDTPNW-QMHKHESXSA-N 475.977 1.923 0 40 JDAB O=C(CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1)N1CCOCC1 36390256 GUVIOYBUCZRORH-UHFFFAOYSA-N 460.538 1.551 0 40 JDAB CCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1nc(=O)c2cc(OC)c(OC)cc2[nH]1 62667493 CNXAADZXZRAJPC-UHFFFAOYSA-N 475.527 1.048 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nnc(NC(=O)c3snnc3C)s2)CC1 70634942 GZBRBKKTHNIYQZ-UHFFFAOYSA-N 457.563 1.343 0 40 JDAB Cc1nc([C@H]2CCCN2C(=O)CCN2C(=O)COCC2=O)ncc1C(=O)Nc1ccc(F)cc1 257207423 BHRPSHXMCRLYAS-GOSISDBHSA-N 469.473 1.615 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21 524733174 BTFMHBSEMHMLCB-IJRIMCCZSA-N 468.897 1.569 0 40 JDAB COC(=O)[C@]1(C#N)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 1305636 LLNUFVTVLZRLCP-LVBDUCALSA-N 455.467 1.060 0 40 JDAB CCn1nc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O 2653618 VPUQOTNGPAGSDJ-UHFFFAOYSA-N 484.534 1.106 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2cc(Br)c(Br)s2)c(=O)n(C)c1=O 3281324 ISURKPFMVLITLL-UHFFFAOYSA-N 481.122 1.292 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccccc2)cc1 4410477 PYMYTRULWINDRZ-FQEVSTJZSA-N 459.568 1.597 0 40 JDAB CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(CCN(C)C)c(=O)c32)c2ccccc21 9189937 HCJCKZOHSLVUPX-DEOSSOPVSA-N 452.511 1.107 0 40 JDAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 9503137 RSQCISGEUJMWBR-UHFFFAOYSA-N 496.593 1.833 0 40 JDAB Cn1cccc1[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9605441 LBOJNVSFYLKDCJ-NRFANRHFSA-N 488.610 1.856 0 40 JDAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C 10525918 RATKWSRGKITRLR-INIZCTEOSA-N 491.566 1.966 0 40 JDAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451870 ASLYCNSGFDJHSD-UHFFFAOYSA-N 488.591 1.967 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3cn4ccccc4n3)CC2)c1 12669252 CSDHQEOYZPZVPR-UHFFFAOYSA-N 497.621 1.923 0 40 JDAB C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 12790309 UZMOBQDZVXDTGP-OAHLLOKOSA-N 455.902 1.946 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(=O)[nH]c1=O 13002220 RQYFIOVLFQKNQL-HZPDHXFCSA-N 461.563 1.473 0 40 JDAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1S(=O)(=O)N1CCOCC1 15735787 HPFUKSZRLVPNAA-UHFFFAOYSA-N 497.595 1.527 0 40 JDAB COCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O 19824914 ADFFTGWRDOGVFW-UHFFFAOYSA-N 462.616 1.972 0 40 JDAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 22239883 IRKJRFHTQAANMQ-UHFFFAOYSA-N 454.531 1.169 0 40 JDAB O=C(CN1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)Nc1ccc(F)cc1 22781943 PFSFKKNYDRJHMR-UHFFFAOYSA-N 476.574 1.603 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23873117 VDTODQCPERGVAL-JOCHJYFZSA-N 489.454 1.979 0 40 JDAB CCCN1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CC1 24923921 ZDRZKHNXLPTGNQ-UHFFFAOYSA-N 479.647 1.274 0 40 JDAB CC(=O)c1ccc(N2CCN(CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)c(F)c1 28635143 WNRBVLMWYCRMIA-UHFFFAOYSA-N 459.522 1.826 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 36625442 ANARSOIMMCVJSR-HXUWFJFHSA-N 481.933 1.700 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)C1 37477379 FITDLFMGDIZPRC-WOJBJXKFSA-N 483.613 1.192 0 40 JDAB CCOC(=O)C1(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)Cc2ccccc2C1 65551909 QWYUZJXUHCYRBD-UHFFFAOYSA-N 488.562 1.733 0 40 JDAB COc1ccc(OC)c([C@H](O)CNC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1 72280746 JOUCSICGTGCEFJ-HXUWFJFHSA-N 458.515 1.830 0 40 JDAB O=C1C(=O)N(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)C(=O)N1Cc1ccccc1 95351449 OKYSROGJYKGVOB-UHFFFAOYSA-N 450.495 1.524 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@H]4[C@@H]3C2=O)cc1 95472419 REXNQECAGLTLRP-MPGHIAIKSA-N 465.487 1.533 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 169683811 IZSPADOKCWJBKM-NXEZDXNNSA-N 450.241 1.714 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222460324 AFNHEQOFHYACNK-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222471591 YDTCZSZCZFVSCJ-KRWDZBQOSA-N 475.567 1.696 0 40 JDAB Cc1ccc2[nH]c(CCC(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)nc2c1 257218180 DCDYYZOAQXCQFA-UYFSRDTQSA-N 464.530 1.111 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c1 408659388 SGUWQCKILFLNOF-MRXNPFEDSA-N 498.492 1.337 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 604419431 OLKYGNJICPGCLL-NVLBJUKASA-N 490.560 1.378 0 40 JDAB CC(C)CCN1C[C@@H]2Oc3cc(-c4cccnc4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534613140 PUWAEFQJHHKNJU-XJUOHMSHSA-N 474.627 1.811 0 40 JDAB CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 1362895 UZYRITPJTJTRGM-UHFFFAOYSA-N 493.607 1.421 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)CN(C)C)c(=O)n2C3)cc1 4236531 KGXMFOLQCCMOQN-JKSUJKDBSA-N 460.556 1.165 0 40 JDAB biogenic,in-vitro COc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)c1 5412089 BWJVEFTZCZFELB-LVNJIZSUSA-N 488.522 1.679 0 40 JDAB biogenic,in-vitro O=C(c1ccccc1/[S@@](=N/S(=O)(=O)c1ccccc1)N1CCOCC1)N1CCOCC1 6073285 BMTRASYGIYQXFU-SSEXGKCCSA-N 463.581 1.956 0 40 JDAB CCCCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21 9492576 XEAOSDKBMIHLCH-AWEZNQCLSA-N 488.657 1.612 0 40 JDAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9728986 MFWKJXRYFXFRTN-UHFFFAOYSA-N 451.520 1.368 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 9806665 FSDKFRDUVVMBOQ-QGZVFWFLSA-N 461.540 1.290 0 40 JDAB CC(=O)c1sc2nc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)[nH]c(=O)c2c1C 12985844 AZSQRNZCNHUHFS-UHFFFAOYSA-N 479.584 1.997 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13055677 IZRXTLZPWHMCKC-KUUHDYPXSA-N 487.525 1.869 0 40 JDAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(O)c3)n2C)cc1 13956047 LOEAXTUKCWSBCI-QGZVFWFLSA-N 457.512 1.724 0 40 JDAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)NN1C(=O)NC2(CCCCC2)C1=O 14183638 LXKARLKRXOWJOT-CQSZACIVSA-N 459.484 1.960 0 40 JDAB Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc(S(N)(=O)=O)cc4)CC3)n2)cc1 14184037 NGSIUJMTHGZBEG-UHFFFAOYSA-N 477.568 1.199 0 40 JDAB COc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)CC3)n[nH]2)cc1S(=O)(=O)N1CCCCC1 15860830 XNKXBYGMGBLHGJ-UHFFFAOYSA-N 475.571 1.597 0 40 JDAB CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 20676792 AENZXGQRGRFSPA-XMMPIXPASA-N 477.609 1.722 0 40 JDAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 23149410 YPNHBJKVGIKJEO-LJQANCHMSA-N 491.591 1.527 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(N)=O)cc3)CC2)cc1OC 24487372 FPKGDCMXKXBFER-UHFFFAOYSA-N 461.540 1.771 0 40 JDAB C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1 32830494 LPVGITDEWWHTLY-MRXNPFEDSA-N 489.536 1.125 0 40 JDAB CCOc1ccccc1N1CCN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC1 36308254 JCCQGYMWPBXCIU-UHFFFAOYSA-N 477.565 1.581 0 40 JDAB O=C(Nc1cnccn1)c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1 62640155 QPVNLJRJOOTKME-UHFFFAOYSA-N 473.536 1.970 0 40 JDAB COc1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)cc1OC 101410945 XCAGESCLQNEERK-RYRKJORJSA-N 454.460 1.887 0 40 JDAB CCOc1ccc(NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1 102676827 UHXGPWFXJFJKPE-XUVXKRRUSA-N 453.444 1.382 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 224287286 KVMLCLJDWMVGGR-UHFFFAOYSA-N 481.596 1.432 0 40 JDAB CCNC(=O)N1[C@H]2CCCC[C@H]2NC(=O)[C@H]1CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 227131499 ZPIUZRAREVCWNS-FGTMMUONSA-N 474.514 1.430 0 40 JDAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC 3456933 VFBAQEAMNLIZPN-UHFFFAOYSA-N 476.551 1.941 0 40 JDAB Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 3534509 BRJWLKHDVNZNMD-UHFFFAOYSA-N 466.523 1.849 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 8728115 UTSLMGYUKFRJGC-UZLBHIALSA-N 455.964 1.779 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)C1=O 8745070 LXIJOYCISAANCC-RUZDIDTESA-N 485.504 1.557 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)Nc3ccc4c(c3)OCO4)C2)cc1 9135162 MROGSJYTMPSSKW-MRXNPFEDSA-N 489.550 1.970 0 40 JDAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1ccco1 9306794 WESBIBVTTDZWBD-UHFFFAOYSA-N 477.568 1.508 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCCC2)c1 9577787 IBSWQGPNEKRCLB-HXUWFJFHSA-N 451.589 1.996 0 40 JDAB O=C(NCCc1ccco1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744621 AYGICWVEIAJGBD-KRWDZBQOSA-N 451.520 1.827 0 40 JDAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2C1=O 9960513 YLKQABFVLXZTGW-HNNXBMFYSA-N 450.513 1.131 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)OC)c3)CC2)cc1 9960851 FLQFAEVCICOOOE-UHFFFAOYSA-N 497.595 1.414 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3)CC2)c(C)c1 10021133 KFSHZSORLCJMBW-UHFFFAOYSA-N 473.551 1.110 0 40 JDAB C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 12520322 MEVIYJOTLZNFKT-GHMZBOCLSA-N 482.324 1.550 0 40 JDAB CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)Nc2cccc(C)c2C)c(=O)n3C)CC1 13037084 SLTNLDDAAFDRAY-UHFFFAOYSA-N 464.526 1.019 0 40 JDAB C[C@@H](OC(=O)CSc1nn(C)c(=O)n(C)c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13074779 VLFYVQYAZJOGSB-MRVPVSSYSA-N 480.852 1.814 0 40 JDAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccco1 13120950 VRAGOOGQQRTGEU-UHFFFAOYSA-N 463.512 1.094 0 40 JDAB Cc1ccc(N2C[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 14136641 GUYBCMHHUQWFTL-LJQANCHMSA-N 457.552 1.685 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c(=O)[nH]c1=O 14655264 MEIHWXVYWCCPKN-UHFFFAOYSA-N 475.505 1.992 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 15957926 XCDFFUTZDOEVTN-FGFYRLLUSA-N 490.516 1.281 0 40 JDAB biogenic C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 16757052 JJRAVUIRYAPNBJ-HNNXBMFYSA-N 487.578 1.882 0 40 JDAB COC(=O)[C@@H]1SC[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)CC(=O)N12 20385589 GZUPUCRLNRXLLD-HZMBPMFUSA-N 452.842 1.451 0 40 JDAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCc1cccs1 20822377 RNXLCJUIPCZIQC-QFYYESIMSA-N 481.379 1.942 0 40 JDAB CCN(C(=O)COC(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21979105 IWURPVTWSKJQNR-UHFFFAOYSA-N 469.523 1.494 0 40 JDAB O=C(CCn1cnc2ccc(Br)cc2c1=O)NCCCN1C(=O)NC2(CCCC2)C1=O 23460633 GCNTUVWGWLKYMJ-UHFFFAOYSA-N 490.358 1.920 0 40 JDAB CC1CCN([C@H](CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)CC1 23538580 NSIMKHIJXGBNEJ-MRXNPFEDSA-N 458.588 1.475 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)CCOc2ccccc21 24071688 OWTICPUQNRBMBK-QGZVFWFLSA-N 460.556 1.634 0 40 JDAB COc1cc2nc(CN3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)[nH]c(=O)c2cc1OC 25784646 USXYXDBERGHKAQ-UHFFFAOYSA-N 480.493 1.725 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC[C@H]2COc3ccccc3O2)c1 27767595 MNYMTJTUZJQGOS-INIZCTEOSA-N 461.540 1.343 0 40 JDAB COc1ccc(N2C[C@H](C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc1 31808713 QSZYKUJUFDWHBS-HXUWFJFHSA-N 450.539 1.509 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)CC1 32841943 AXZMKWGCZDYDQT-XNTDXEJSSA-N 496.611 1.447 0 40 JDAB COC(Cn1c(SCC(=O)NC2CCCC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC 32896011 WICHZOJWMIFOFC-UHFFFAOYSA-N 497.643 1.965 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N[C@H](C)c1ccc2c(c1)OCO2 32911247 ZUGBBDSJDXZHEA-LLVKDONJSA-N 474.466 1.249 0 40 JDAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 35392830 WSGVWBBLAVMNSJ-VLIAUNLRSA-N 451.483 1.167 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc3c(c2)OCO3)cc1 55408421 XDIMCTZYHATFMQ-PXNSSMCTSA-N 466.537 1.103 0 40 JDAB CCN1CCN(C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 56964066 CIQVVGRCJKHZPE-UHFFFAOYSA-N 487.582 1.481 0 40 JDAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102129585 KIQRDMHXUGSLJB-GASCZTMLSA-N 461.902 1.621 0 40 JDAB COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O 4005055 ACVZMBHNSYAYKV-UHFFFAOYSA-N 485.972 1.542 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](OC(=O)c2c(C)cc(C)cc2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4744218 VXVBBGGBDYMQJH-PUYHXZAOSA-N 494.493 1.852 0 40 JDAB COCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCN(c3ccccc3OC)CC2)nn1 8254125 MCXYCGLIFXQHAM-NRSPTQNISA-N 454.575 1.492 0 40 JDAB biogenic,in-vitro Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1 8734008 RPVROERWBNLCPQ-IBGZPJMESA-N 451.556 1.945 0 40 JDAB Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccc(Cl)cc3)nc2n(C)c1=O 8897707 JDJLBMDXYXUFHC-UHFFFAOYSA-N 461.931 1.299 0 40 JDAB Nn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccc(Cl)c1 9283664 JWWCSWPHPGYVLN-UHFFFAOYSA-N 466.976 1.411 0 40 JDAB CC(=O)c1ccc(N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1 9440458 KSHBMFNBHHFFRA-GOSISDBHSA-N 464.565 1.696 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O 9721427 XCURYSCZPKUVQQ-QHCPKHFHSA-N 451.435 1.829 0 40 JDAB CCCN1C(=O)[C@@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(C(=O)OC)=C1C 12411073 DPFDDJPNHNZWRQ-GOSISDBHSA-N 477.461 1.924 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 12595548 JDSDAELTGFFOBZ-UHFFFAOYSA-N 485.488 1.686 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1 13055799 XDTFGXDHZYQAIM-UHFFFAOYSA-N 488.518 1.853 0 40 JDAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 13134599 QKBYGQUKDCBMRJ-UHFFFAOYSA-N 454.464 1.400 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 13572839 XHTCCVSZASATDB-CESAQTRVSA-N 499.951 1.701 0 40 JDAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14114819 HVCRHFVGMUGSFV-QJWHNPNFSA-N 481.640 1.030 0 40 JDAB CCCCNC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 14201017 LJHWTQWYLSROIP-UHFFFAOYSA-N 468.595 1.287 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 14233783 TXZRPXQTWUTGRP-INIZCTEOSA-N 466.556 1.818 0 40 JDAB Cn1ncc2c(N3CCN(CC(=O)NC(=O)Nc4ccc(Br)cc4)CC3)ncnc21 14856660 ZJAGBOKFHQAVCN-UHFFFAOYSA-N 473.335 1.596 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968242 FOXOTUJWTVHLJC-XITLKHQFSA-N 452.898 1.179 0 40 JDAB biogenic CCn1c(N2CCOCC2)nn(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=S 16836083 ATBGPPIAAFSSOL-UHFFFAOYSA-N 470.596 1.374 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccoc3C)o2)c(=O)[nH]c1=O 20981760 FSKOVVZCNFNGCD-UHFFFAOYSA-N 478.531 1.642 0 40 JDAB O=C(CN1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1)Nc1ccc(F)cc1 22804620 YOLJMJCVLRRXHJ-UHFFFAOYSA-N 453.518 1.913 0 40 JDAB O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)N1CCN(c2ccccn2)CC1 23028617 VTLYBLSDXOAWFK-UHFFFAOYSA-N 461.316 1.466 0 40 JDAB O=C1COc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)cc2N1 23342917 QRDRTWYCOMZIDJ-INIZCTEOSA-N 459.480 1.581 0 40 JDAB CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@@]3(C)CCS(=O)(=O)C3)C2=O)cc1OCCC 24849459 UWAJDULASCBEOB-QFIPXVFZSA-N 495.554 1.253 0 40 JDAB CC(C)C(=O)N1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1 26380791 SQGUBORWKSDEMC-UHFFFAOYSA-N 494.614 1.511 0 40 JDAB Cn1nc(C(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)ccc1=O 32736220 QZQLGZCPCIRVDZ-UHFFFAOYSA-N 468.564 1.765 0 40 JDAB COc1ccc(C(=O)NCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC 32910190 DYSYJMBEMWDCSP-UHFFFAOYSA-N 478.523 1.198 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 44947189 YJZCQCGVYMOABP-UHFFFAOYSA-N 479.536 1.263 0 40 JDAB COc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 62569331 OBBJYWQSMNLGQB-UHFFFAOYSA-N 478.552 1.703 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC[C@@H]1CCCO1 101484545 LKHZOJJQNVPHTN-BMFAXAFESA-N 469.579 1.710 0 40 JDAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)NC1=NN(c2ccccc2)CC1=O 113482083 MGOPBYPYDMGZIY-HZPDHXFCSA-N 481.603 1.805 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCOCC1 113939980 JOIWKAFSBJPNTM-UHFFFAOYSA-N 489.550 1.441 0 40 JDAB COc1ccc(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1 225534498 QYHMXHQGPIAQSZ-FQEVSTJZSA-N 497.595 1.287 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)CC1=O 408656629 NPFXYUFNNMFXTQ-MRXNPFEDSA-N 483.477 1.582 0 40 JDAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1C[C@@H]3C[C@H](C1)CN1C(=O)CCC[C@H]31)C=C2 524730954 DLFVQFCNRNPCFP-LSTHTHJFSA-N 453.539 1.919 0 40 JDAB biogenic O=C(COc1ccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)cc1)N1CCOCC1 585269660 HBZVAWLTRMAIFP-UIOOFZCWSA-N 480.609 1.292 0 40 JDAB OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 4962274 LPPGGROADOAFKY-DDBAPUKQSA-N 476.161 1.779 0 40 JDAB Cc1ccc(N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8704949 NSKGCUGRLONGBX-SFHVURJKSA-N 494.591 1.607 0 40 JDAB COCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 9048678 HTBZNNZNPYAWJU-HNNXBMFYSA-N 458.993 1.983 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9256177 HOPUMVZVSLRDSK-UHFFFAOYSA-N 470.551 1.828 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nnc4sc5c(c4c3=O)CCCC5)CC2)cc1 9669963 XTGIFSJZLZCVDH-UHFFFAOYSA-N 487.607 1.573 0 40 JDAB COc1cccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2cc(C)ccc2OC)c1 10300096 VHPYYQPRHFZYTM-UHFFFAOYSA-N 475.567 1.931 0 40 JDAB COc1cc(NC(=O)[C@H](C)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)cc(OC)c1 12414972 CRUXUBBDSJDNQU-NSHDSACASA-N 453.498 1.647 0 40 JDAB Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)c(=O)n(-c2ccccc2)n1C 12986838 DZDDQOAOTXHVIS-UHFFFAOYSA-N 467.511 1.552 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O 14624739 XNVJLQWPLUBCMT-UHFFFAOYSA-N 465.938 1.372 0 40 JDAB Cn1c(=O)c2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nc(C(C)(C)C)nc2n(C)c1=O 14677752 PWFRFDMLVQVWDA-UHFFFAOYSA-N 484.582 1.864 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12 16011506 PNLCAMBGKHSVRN-TVZIFOOBSA-N 472.423 1.896 0 40 JDAB CCn1cc(NC(=O)C2CCN([C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)cn1 58157573 RIKJOMAEDYEBQT-INIZCTEOSA-N 476.603 1.831 0 40 JDAB CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)CC1 95349816 CZTHSQLZLNTVTQ-UHFFFAOYSA-N 490.957 1.157 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222842675 GCKCYXIWFMLUPB-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223484521 UEIQXMFLARXDFR-IBGZPJMESA-N 475.567 1.777 0 40 JDAB CC(=O)N1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 253407071 VOTXWQJKLVDHGC-FIXSFTCYSA-N 498.624 1.660 0 40 JDAB Cn1c(=O)n(C)c2cc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)ccc21 408703073 DMLMYCREROIFIJ-UHFFFAOYSA-N 460.512 1.791 0 40 JDAB CN(Cc1ccc(OCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1)S(C)(=O)=O 408706447 VOLYMKGYAJLNGJ-UHFFFAOYSA-N 455.558 1.491 0 40 JDAB O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CCC(F)(F)F)CC2 1548889056 FOXGKZQJXXKHQN-CVEARBPZSA-N 491.532 1.496 0 40 JDAB Cc1cc(CN2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)no1 1549166827 JDYANGVYPIIQIW-JOCHJYFZSA-N 451.571 1.959 0 40 JDAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)cc1 3234874 CDEMVQBCPHDLAT-UHFFFAOYSA-N 463.519 1.649 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NCC(F)(F)F 3394494 TVYZNDDTGWJMBU-ZDUSSCGKSA-N 475.283 1.974 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 3450522 RHIQAMHQUFHYOA-SECBINFHSA-N 481.508 1.074 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCC1=CCCCC1 8830374 AJMVHFILDQTARQ-HXUWFJFHSA-N 467.563 1.994 0 40 JDAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCC(NS(C)(=O)=O)CC2)cc1 9377047 JXLXYMVGOWTFBS-UHFFFAOYSA-N 488.610 1.620 0 40 JDAB CCCCc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1 9517431 ZJKFIBZKJFLLCJ-UHFFFAOYSA-N 471.539 1.507 0 40 JDAB CC(=O)Nc1cc(F)ccc1-c1csc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1 12573164 NOMXHELGKVSUFE-UHFFFAOYSA-N 471.474 1.293 0 40 JDAB Cc1cccc2c(=O)[nH]c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)nc12 12684140 JIKXRTXJSZYSQR-UHFFFAOYSA-N 470.551 1.899 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 12854385 SKNWZLKBDMUQNJ-OHQAAIJDSA-N 493.582 1.807 0 40 JDAB COc1ccc(C(=O)OCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1S(=O)(=O)N(C)C 13016963 BNPUQHMNIQWZAW-UHFFFAOYSA-N 472.519 1.821 0 40 JDAB CCCCn1c(N)c(N(CCC)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(=O)[nH]c1=O 13041700 GSMMWRUSJQOKDG-UHFFFAOYSA-N 451.549 1.226 0 40 JDAB Cc1cccc([C@@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCOCC2)c1 19819062 YPCOTVAZKCKHDG-OAQYLSRUSA-N 457.552 1.865 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 22228366 UFDUMPBPDQKRTB-UHFFFAOYSA-N 489.594 1.506 0 40 JDAB CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)n1nc(C)c(Cl)c1C 22707097 ZHQZTOVPVWKESO-DFHBCGBQSA-N 470.935 1.406 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC 23472845 KGFFVLJOCWINMM-RUZDIDTESA-N 493.520 1.907 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)N1Cc1cccs1 23864548 ZZHSCSUPJSOVON-UHFFFAOYSA-N 462.553 1.144 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)NC(=O)NC1 24841452 DEFFZFLAFDLILR-HXUWFJFHSA-N 477.473 1.567 0 40 JDAB CCOC(=O)C1=C(CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)NC(=O)N[C@@H]1c1ccccc1 28752156 QPFHLIPQWZWQAY-HRAATJIYSA-N 455.559 1.142 0 40 JDAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 32889010 FXHMZIFGSFWROZ-GOSISDBHSA-N 457.980 1.370 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)[C@H]2C[C@H]2C(=O)N2CCN(C(=O)c3ccccc3)CC2)CC1 32912161 SDWBRDCBHWYGNV-ZRZAMGCNSA-N 474.561 1.592 0 40 JDAB COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1ccc(F)c(F)c1 32926238 QWERELKTRVLUCY-LBPRGKRZSA-N 460.480 1.691 0 40 JDAB COCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32994526 JJPQAVGTAPDDHR-UHFFFAOYSA-N 477.587 1.435 0 40 JDAB CNC(=O)c1cc(NC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)ccc1Cl 40151997 UNTDUSNMRPIGTJ-UHFFFAOYSA-N 452.920 1.436 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CC(=O)c2ccccc2)n(C)c1=O 57105821 XFMNQTSFJMWJKY-UHFFFAOYSA-N 490.539 1.778 0 40 JDAB COCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2Br)c(N2CCOCC2)n1 67219930 FLSDMVCCLPJDNL-UHFFFAOYSA-N 451.321 1.936 0 40 JDAB COC(=O)c1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1C 224264634 XPJCEOFHZSUPJK-UHFFFAOYSA-N 456.542 1.389 0 40 JDAB CCOC(=O)[C@H]1[C@H](c2ccccc2O)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 245239566 KNYADTGOIGPKBV-ZSBSYDTGSA-N 489.365 1.939 0 40 JDAB O=S(=O)(c1cnc(O)nc1O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 618257308 UQZYKIBQPNUTEW-UHFFFAOYSA-N 488.492 1.277 0 40 JDAB COc1ccccc1C(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CC=CC[C@H]2C1)CCN(C(C)=O)CC3 2037818678 KIBCCKVTZWZAIP-RBBKRZOGSA-N 496.608 1.737 0 40 JDAB CCN(C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1 2642806 HOTLYXHKNGRNLG-NQIIRXRSSA-N 498.557 1.473 0 40 JDAB O=C1N[C@]2(CCc3ccccc3C2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3296639 PUQFEOUWMIPOND-BWKNWUBXSA-N 481.574 1.682 0 40 JDAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)CCCC2 3445807 GJFYRKQTHGXKOO-UHFFFAOYSA-N 476.555 1.724 0 40 JDAB COc1ccccc1CN(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 4375154 BTUUXMCVYGPTSK-UHFFFAOYSA-N 471.535 1.912 0 40 JDAB O=C(O)CCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]12 8296608 MDOCNFYNAHIVIU-KKSFZXQISA-N 451.435 1.599 0 40 JDAB biogenic,in-vitro NC(=O)Cn1c(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc2c1=O 8855721 FBSXCDIVWSQLIM-UHFFFAOYSA-N 467.485 1.877 0 40 JDAB O=C(COCC(=O)Nc1ccccc1N1CCOCC1)Nc1ccccc1N1CCOCC1 9097324 WYUIZMBUSQSLGP-UHFFFAOYSA-N 454.527 1.954 0 40 JDAB O=C(Cn1[nH]c(=O)ccc1=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 9223471 HWPAIEREKSCEKK-UHFFFAOYSA-N 460.556 1.117 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 9600233 VJGPJSCEVVVJJF-SFHVURJKSA-N 467.931 1.128 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1 9600375 OZLWYSVONYLJEZ-FQEVSTJZSA-N 489.550 1.120 0 40 JDAB COc1cccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5OC)CC4)ncnc32)c1 9850999 XXMOSBUWVUYOHK-UHFFFAOYSA-N 475.509 1.955 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 12470221 JXFSZASGFDIXQT-GASCZTMLSA-N 478.523 1.994 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCN1C(=O)COc3ccccc31)n2CC 12556760 XLAFXGORHUGRIC-UHFFFAOYSA-N 469.498 1.565 0 40 JDAB COc1ccccc1-n1nnnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12854642 YTOIBLDDVUZBRO-HXUWFJFHSA-N 496.549 1.274 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)c(=O)n(C)c1=O 12940486 FKWJPXILBPLNAS-GOSISDBHSA-N 458.515 1.028 0 40 JDAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCc1ccccc1F 13101937 YPNKMOYCYHXENW-JOCHJYFZSA-N 491.585 1.960 0 40 JDAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1C 13117075 LFNFLELJROPOJE-CVDCTZTESA-N 455.536 1.402 0 40 JDAB CC1CCN(C(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14241956 JKSCYODJRFXBCE-INIZCTEOSA-N 454.545 1.707 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC2)cc1 15953667 KWKUZCWQQCQWOJ-MAUKXSAKSA-N 453.561 1.126 0 40 JDAB biogenic Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013099 SRVZEVYTLGSSDP-SAQZZPNQSA-N 470.888 1.584 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1 16269456 CBPACUIKMKSJRN-UHFFFAOYSA-N 460.512 1.201 0 40 JDAB CC1CCN(c2nnc(S[C@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2Cc2ccco2)CC1 21692250 QOUXDVAEKVQHJI-CQSZACIVSA-N 487.586 1.499 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2Br)C1 31808374 ZQXCOVXWMMQTPY-LLVKDONJSA-N 471.333 1.174 0 40 JDAB CCOC(=O)C1=C(COC(=O)Cc2nc3nc(C)cc(C)n3n2)NC(=O)N[C@H]1c1ccco1 32922055 HBHWRIJPZGHMQI-SFHVURJKSA-N 454.443 1.291 0 40 JDAB Cn1c(=O)c(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(N)n(Cc2ccccc2)c1=O 35500516 JABXYUGJWGZCEJ-UHFFFAOYSA-N 467.957 1.836 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1 40149927 ZQTGQYSOCFTRBV-UHFFFAOYSA-N 486.506 1.558 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C[C@@H]3CCCO3)cc2c1 57607872 LMGVPKKTKWRLJG-VQTJNVASSA-N 454.531 1.883 0 40 JDAB CCn1cc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(Cc4ccccc4)CC3)=C2)c(C)n1 57744018 HXHDIFPLWGWEQJ-UHFFFAOYSA-N 456.572 1.419 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2 222904758 ZMAFBSPIZVPOOX-KRWDZBQOSA-N 475.567 1.777 0 40 JDAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCOCC1 223092135 CUQCVXLFFWZPNY-SFHVURJKSA-N 461.584 1.998 0 40 JDAB CN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O 224214832 OEAQOJWMACIYBF-UHFFFAOYSA-N 467.569 1.884 0 40 JDAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3cnn(C)c3)CCO2)CC1 257212565 CDZAGUGUSPPLAD-QHCPKHFHSA-N 461.994 1.888 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)c1 408659541 STLGMNMABSTISM-MAUKXSAKSA-N 469.494 1.618 0 40 JDAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc(C(=O)OC)c1 408693008 AYBGIEFVHNXPDF-UHFFFAOYSA-N 492.506 1.542 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 409388321 CZKYETXRQCWZQX-MRXNPFEDSA-N 491.566 1.444 0 40 JDAB O=C(CN1CCOCC1)N1CCN(C(=O)Nc2cc(F)c(I)c(F)c2)CC1 502651890 NUPXGFLHEFELOV-UHFFFAOYSA-N 494.280 1.578 0 40 JDAB Cn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1C(F)(F)F 3348211 FLSJPVQMACUCJY-UHFFFAOYSA-N 454.434 1.300 0 40 JDAB Cc1ccnc(SCCn2c(N3CCN(c4ccccc4F)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 9518721 DHEXJRJBFYQYHZ-UHFFFAOYSA-N 496.572 1.780 0 40 JDAB Cc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1 9586406 XIUGANBVGWSELJ-UHFFFAOYSA-N 459.524 1.738 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)NC(=O)Nc1ccccc1 13097962 IFOMBXFDMVGCSA-HNNXBMFYSA-N 462.528 1.865 0 40 JDAB CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 20555909 QVOWBANTKWTUGG-JOCHJYFZSA-N 465.554 1.382 0 40 JDAB O=C(CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)Nc1ccccc1Cl 21390733 SXNNOJAXZYDWSG-UHFFFAOYSA-N 479.990 1.517 0 40 JDAB COc1cc(C(=O)NCC(=O)NC[C@@H](c2ccccc2)N2CCOCC2)cc(OC)c1OC 23099874 FZXIOHUTGCIFQI-IBGZPJMESA-N 457.527 1.632 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@H](C)N3C[C@H](C)O[C@@H](C)C3)c2c1 29879399 MVDDUEDJYQUFAW-ULQDDVLXSA-N 478.615 1.786 0 40 JDAB O=C(CCn1nc(-c2ccc(F)cc2)ccc1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 41252938 AIFVOPOQMBLKTB-UHFFFAOYSA-N 462.481 1.880 0 40 JDAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3ccccc3)nc12 48988804 RARWFGNWNLROHH-KRWDZBQOSA-N 476.537 1.432 0 40 JDAB CCOC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@@H]1c1ccccc1 57414396 WQJJDHLVENMQMZ-XMMPIXPASA-N 476.533 1.771 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 57607824 GRSZPNRTLXEAFG-GOSISDBHSA-N 456.503 1.268 0 40 JDAB CCn1cc(C(=O)N2CCN(C)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 67338031 TXZJKWPKOKYKDX-UHFFFAOYSA-N 495.049 1.763 0 40 JDAB O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 79487887 BFIBVLJAEMUKPW-UHFFFAOYSA-N 483.974 1.338 0 40 JDAB CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCC(=O)N5CCOCC5)C(=O)[C@H]43)[C@@H]21 170612660 MIZGDNXQSVWBDV-ZFQPXKIWSA-N 477.608 1.304 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1 222920141 GKFPRMIVKLJKDG-UHFFFAOYSA-N 483.568 1.185 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1 225879423 UBQBLGHNMYPKED-LBPRGKRZSA-N 486.597 1.851 0 40 JDAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@@H]12 256001863 SNUDIPVBUUXCDG-DHMWGJHJSA-N 497.639 1.666 0 40 JDAB in-vitro COc1cc(CCC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)on1 585285825 UIZCMQJSJFYPRO-DEOSSOPVSA-N 491.516 1.680 0 40 JDAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ncccn2)CCO1)N1CCOCC1 585287087 SIGGBOKPJPINIO-JOCHJYFZSA-N 460.918 1.669 0 40 JDAB O=C1NCCNC(=O)[C@@]2(CC=CCOc3ccccc31)CCCN(C(=O)Cn1cccn1)C2 2037818728 UQRSPGJCAKGSPL-DEOSSOPVSA-N 451.527 1.377 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1 1363440 NGMSDRWVZXHZLW-SFHVURJKSA-N 465.597 1.654 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC1CC1 2635942 BONIXBBISQNNSJ-CQSZACIVSA-N 465.391 1.671 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccn(C(F)F)n4)[C@H]3SC2)s1 2786837 XZUNNOPKSCRFKC-TVQRCGJNSA-N 488.523 1.583 0 40 JDAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1 8794684 ANEIOCUEZZEHMS-UHFFFAOYSA-N 485.639 1.978 0 40 JDAB CCCCn1c(N)c(N(C(=O)COc2ccc(-n3cnnn3)cc2)C2CCCC2)c(=O)[nH]c1=O 8879679 RPKMQRYEDOIBQI-UHFFFAOYSA-N 468.518 1.249 0 40 JDAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 9128475 AJLFUWQJGMIWJD-VWLOTQADSA-N 476.489 1.687 0 40 JDAB COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9304022 MXYTVXUCPNGTHJ-GGAORHGYSA-N 487.622 1.968 0 40 JDAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCN(c2ccccc2Cl)CC1 9603645 NIRHFJHQPJFXFX-UHFFFAOYSA-N 464.975 1.635 0 40 JDAB Cc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C 9633502 LGKYEYXSLSCHOE-KXBFYZLASA-N 461.540 1.967 0 40 JDAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1 11858363 YBAATFFTELAKNO-UHFFFAOYSA-N 468.509 1.739 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C1=O)n2CC 12627455 QQFPIBKMDDZTGF-QHCPKHFHSA-N 482.497 1.402 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 12850203 AOOLKCGRXKMKBF-CALCHBBNSA-N 480.583 1.906 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)CC(=O)Nc1ccc(F)cc1 13073760 WRSQJDJGKHZXCT-UHFFFAOYSA-N 478.546 1.664 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 13164182 GZHMMGFXOBKANP-JOCHJYFZSA-N 478.571 1.919 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)C1=O 14231207 VAVDJGBXAYXYGT-JWQCQUIFSA-N 477.521 1.818 0 40 JDAB C=CCOC(=O)[C@@H](N)CCCN/C(N)=N/S(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2 15722168 SLMZFUKQIXYXHG-KRWDZBQOSA-N 466.604 1.755 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccccc5)CC4)ncnc32)cc1 15884174 DIDLFXRRPSDJGU-UHFFFAOYSA-N 451.512 1.730 0 40 JDAB O=C(Cn1nnc2ccccc2c1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 17912288 MGBMXVTUJSTKCP-UHFFFAOYSA-N 477.912 1.340 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2csc3nc(=O)c(C)nn23)cc1 20727791 ZPPDYVSITGCNIE-UHFFFAOYSA-N 461.525 1.947 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(F)cc1 22797341 QAORVTOVYLRTMM-OAQYLSRUSA-N 480.606 1.340 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2noc(-c3ccsc3)n2)c1 22894166 CIMBJADDTOKEIG-UHFFFAOYSA-N 452.514 1.810 0 40 JDAB O=C(/N=c1\sccn1Cc1ccccc1F)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 31089004 UNQNHJREAFCDAA-MPHHAOFMSA-N 450.517 1.330 0 40 JDAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H]3CCCO3)nnc12 33292164 ZNZMUVIIMPJIAN-HOTGVXAUSA-N 486.598 1.736 0 40 JDAB COc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(C)C2=O)c(OC)c1 43737346 IGAUSSOLVQWTTA-JNEQXLIQSA-N 494.548 1.222 0 40 JDAB biogenic O=c1n(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nnn1-c1ccccc1Cl 58160638 NJUUYTFRMZKZTI-UHFFFAOYSA-N 466.926 1.576 0 40 JDAB Cc1cc(C)c2[nH]c(CCC(=O)N3CC[C@@H](n4cnc5c(N)nc(N)nc54)[C@](C)(O)C3)nc2c1 257270967 MWJBSUJJYDQQAP-IQMFZBJNSA-N 463.546 1.641 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)cc2C)CC1=O 408660073 UNLOUEMIXBJCRC-INIZCTEOSA-N 469.494 1.996 0 40 JDAB Cn1cc(CCC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cn1 585283052 AZSYWLJDXZZKNY-XMMPIXPASA-N 474.533 1.417 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(Cc1ccn(C)n1)CC2 1549168374 WAODGCXHZHCUPJ-JOCHJYFZSA-N 451.571 1.918 0 40 JDAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NCc1cccnc1 9344762 LAWQVAIHUILIKW-AWEZNQCLSA-N 488.595 1.308 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NC(=O)NCc3ccco3)nc(C(C)(C)C)nc2n(C)c1=O 9390590 KRBDGFDHNXLBQC-UHFFFAOYSA-N 460.516 1.036 0 40 JDAB O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc2c(c1)OCO2 9418632 CKRIECRFPCLCOD-MRXNPFEDSA-N 459.524 1.961 0 40 JDAB COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)o1 9466885 AKKOJWKYGKYMBQ-UHFFFAOYSA-N 465.480 1.982 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(C)cc2)c1 9576381 CBIUYJDAPNKZMU-HXUWFJFHSA-N 461.540 1.173 0 40 JDAB O=S(=O)(c1cccc(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1)N1CCOCC1 9577487 HSAPKYWKAQGWAW-UHFFFAOYSA-N 497.614 1.743 0 40 JDAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O 9641031 UXJVXYAIZHSSQB-LJQANCHMSA-N 488.488 1.259 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c1C 9643265 DCFUIQAVNZRRHA-UHFFFAOYSA-N 479.555 1.972 0 40 JDAB CCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)cc1 9713349 WVCDLPVXLWSLKH-UHFFFAOYSA-N 458.478 1.690 0 40 JDAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)Cc1ccccc1 9847226 YJAGNSZBMVZFLC-UHFFFAOYSA-N 488.610 1.615 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)ccc21 9876649 JACSIKQBERECAE-QHCPKHFHSA-N 469.519 1.811 0 40 JDAB CCCCN(C(=O)CSc1nnc(N2CCCC2)n1C1CC1)c1c(N)n(CCC)c(=O)[nH]c1=O 11377520 PWFXKTYRBSAULP-UHFFFAOYSA-N 490.634 1.981 0 40 JDAB COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccc(OC)cc2)S1(=O)=O 12415917 XOFXGETUWDYPPG-UHFFFAOYSA-N 453.542 1.935 0 40 JDAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 13501524 NYULLTSEJPONTM-QFIPXVFZSA-N 460.506 1.918 0 40 JDAB Cc1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1 14084225 NJIOMDATXRFJPU-UHFFFAOYSA-N 478.571 1.599 0 40 JDAB C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1 14254266 PNARVDATOBZAIE-MAUKXSAKSA-N 466.556 1.992 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)c1 14607028 PEHHYGPQGWWIJX-LJQANCHMSA-N 455.490 1.848 0 40 JDAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)ccc21 19602474 BMCDXIVGGYWERM-UHFFFAOYSA-N 453.474 1.245 0 40 JDAB CN(Cc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)S(C)(=O)=O 20033651 MLIJFYFSMGYUPM-JXMROGBWSA-N 497.595 1.022 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cc1 20866707 YTCHBGIWGGJDGF-LJQANCHMSA-N 491.566 1.947 0 40 JDAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O 21741658 RQHSTFVVHUFNCO-HKRNCWMRSA-N 450.451 1.205 0 40 JDAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 22405906 XEWZLJUNHALKTO-HZPDHXFCSA-N 464.613 1.588 0 40 JDAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1 22609654 RFYZEGHDDLJFSF-OAQYLSRUSA-N 499.999 1.826 0 40 JDAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23248512 STRWGKNUYBJAQE-OAHLLOKOSA-N 455.540 1.307 0 40 JDAB C[C@@H](NC(=O)Cn1c(=O)c(N2CCOCC2)nc2cc3c(cc21)OCCO3)c1ccccc1 24755490 SMGSAQRECHUHTK-MRXNPFEDSA-N 450.495 1.882 0 40 JDAB CCCn1c(CN2Cc3ccccc3C[C@H]2C(N)=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 35400173 GEUPPARLXDIPHG-QHCPKHFHSA-N 497.621 1.879 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)[C@@H](C)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1 95945424 ZXEANQATSWBZBZ-QGZVFWFLSA-N 490.607 1.345 0 40 JDAB O=c1c(CN2CCOCC2)coc(O)c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 101373653 SHKIQTFGKXVBTK-UHFFFAOYSA-N 483.974 1.338 0 40 JDAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224074918 XJXVDIFSSICDSH-KRWDZBQOSA-N 475.567 1.777 0 40 JDAB O=c1/c(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)sc2n1CCN=2 408833837 VMEKPXUGAZRWAX-DHDCSXOGSA-N 468.354 1.206 0 40 JDAB COc1cc(CNC[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585273672 REYFFRMAONEAPN-DEOSSOPVSA-N 457.575 1.317 0 40 JDAB CC(C)OC[C@@H](O)CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643571401 KOBYCHMVKFZASF-QFIPXVFZSA-N 456.539 1.932 0 40 JDAB CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1OC)O2 1399630 AESMLIDARTTYSN-IBGZPJMESA-N 468.553 1.332 0 40 JDAB COc1ccc([C@H](CNC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)N2CCCC2)cc1 8724229 YYBNXMJIJQIOHQ-QFIPXVFZSA-N 459.591 1.018 0 40 JDAB O=C1CN(C(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)C2(CCCCC2)C(=O)N1 8747135 PBUIFPUQJBJHEN-UHFFFAOYSA-N 494.639 1.926 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 8861058 XPBWITBWOZQEFV-WZONZLPQSA-N 471.535 1.683 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)O)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 8870931 CHQDSYKCLIELRG-UHFFFAOYSA-N 462.933 1.927 0 40 JDAB COc1ccc(C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1 9315787 CMHXVSLMKVFQBJ-INIZCTEOSA-N 468.572 1.958 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 9665893 NVKLYORXNBOPSM-DEOSSOPVSA-N 498.561 1.348 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cc3c(cc2Br)OCCO3)n(C)c1=O 9672202 RBBGLDDJGBUMEU-UHFFFAOYSA-N 478.303 1.386 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 9691913 LACLPLFHLGUNDZ-UHFFFAOYSA-N 464.588 1.673 0 40 JDAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 11401711 LQNMNFIDHADHQU-INIZCTEOSA-N 490.534 1.606 0 40 JDAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 12548333 VESTZWZVUOUHMU-GOSISDBHSA-N 477.612 1.096 0 40 JDAB NC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCCCO2 12991296 RXVCMJOYTMSCSE-INIZCTEOSA-N 491.522 1.170 0 40 JDAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc3c(c2)OCO3)no1 13505876 APHMOPJAFGGORV-KRWDZBQOSA-N 472.498 1.754 0 40 JDAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14246222 GABUTJOSTUMRGN-HNNXBMFYSA-N 489.575 1.809 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15969357 QRDNMMLBFGSOCA-GPNHVJLWSA-N 490.516 1.218 0 40 JDAB biogenic COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 16012015 MAGHCENZLGOWSY-WDEBQMKVSA-N 482.924 1.453 0 40 JDAB CN1C(=O)[C@@](O)(c2c3c(c([C@@]4(O)C(=O)N(C)c5ccccc54)c4c2OCO4)OCO3)c2ccccc21 17175838 GPQGORGUIOJBFM-WMPKNSHKSA-N 488.452 1.569 0 40 JDAB CCCC[C@H](C(=O)NCCC(C)C)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N 19941091 VYWIJJRXOCKWJB-QGZVFWFLSA-N 496.678 1.710 0 40 JDAB CS(=O)(=O)N1CCC(c2nn(CC(=O)N3CCc4ccccc43)c(=O)n2-c2cccs2)CC1 23141030 QQRJBJYZUVHCKB-UHFFFAOYSA-N 487.607 1.824 0 40 JDAB C[C@@H](OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)N1CCN(Cc2ccccc2)CC1 32901758 SSLBSQCCEIOLKR-GOSISDBHSA-N 464.522 1.628 0 40 JDAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4cnccn4)CC3)c2)C1 58202703 HVHYLOMLPUQMFF-QZTJIDSGSA-N 471.583 1.741 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)c1 101362539 ZUXBWOKXELQEJF-GPMSIDNRSA-N 496.497 1.968 0 40 JDAB COc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C1=O 103292763 HEKDBJABHUBWKA-IBGZPJMESA-N 457.552 1.950 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(C(N)=O)CC2)cc1C 107612990 ZKJQMHPRMJQZFR-UHFFFAOYSA-N 473.595 1.961 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222380231 RKBYGHYYCOEZMP-KRWDZBQOSA-N 475.567 1.696 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 223883916 UQIWGRIQZUJSIT-LLVKDONJSA-N 478.961 1.622 0 40 JDAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225781411 VOGHJDVKXBYRFS-OAHLLOKOSA-N 487.550 1.652 0 40 JDAB CC(=O)NCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1 257306582 SUXNIUZFEGCXOB-LPHOPBHVSA-N 482.375 1.430 0 40 JDAB Cc1cc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)nc(C2CCNCC2)n1 2037879531 BTBFXDGVQKSTCC-SFTDATJTSA-N 499.616 1.251 0 40 JDAB CC(C)[C@@H]1Cc2c(sc3c2-c2nnc(SCC(N)=O)n2-c2nnc(SCC(N)=O)n2-3)CO1 2239594 YDMMJYOJTDSDCA-VIFPVBQESA-N 492.612 1.142 0 40 JDAB CCn1nccc1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12 2730710 QTGSGHXAKGMFDA-XHDPSFHLSA-N 466.570 1.207 0 40 JDAB CCOC(=O)CNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6546825 YTMWBMOLIAKLMA-GOSISDBHSA-N 485.522 1.793 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 8684078 JZHRAYBDRZJKMJ-NRFANRHFSA-N 470.551 1.380 0 40 JDAB CCOc1ccc(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 8899733 XDHHMKOPXRIYAR-INIZCTEOSA-N 485.566 1.480 0 40 JDAB O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9403742 AYRUESRQSULVMO-UHFFFAOYSA-N 458.496 1.239 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)c(=O)[nH]c1=O 9513742 AWJWMNUDQYSUGF-UHFFFAOYSA-N 459.572 1.910 0 40 JDAB CCCCn1c(N)c(N(C(=O)Cn2cnc3ccccc3c2=O)C2CCCC2)c(=O)[nH]c1=O 9583120 PCQNJLHPUNBGIC-UHFFFAOYSA-N 452.515 1.605 0 40 JDAB COC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2c(Cl)cccc2Cl)CC1 9630988 QPIYGUXGWSEKPO-UHFFFAOYSA-N 467.327 1.227 0 40 JDAB CS(=O)(=O)c1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851862 XEDMESURKFFSSH-UHFFFAOYSA-N 477.550 1.636 0 40 JDAB CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 9884342 UVDSMHOEKVVIRQ-IBGZPJMESA-N 475.523 1.833 0 40 JDAB COc1ccc(CN(C)S(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)c(OC)c1 10496041 OQBUJJSDLDBEHU-UHFFFAOYSA-N 460.549 1.925 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)Cc2csc(N3CCCC3=O)n2)cc1 10750052 YSTXMRSBKNFRAS-UHFFFAOYSA-N 450.586 1.957 0 40 JDAB CN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)[C@@H]1CCS(=O)(=O)C1 12541588 PDYNCFWCQYDZDB-CQSZACIVSA-N 490.921 1.943 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)c1 14095160 FROBIVBIHOVJPD-QMHKHESXSA-N 490.582 1.223 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C(=O)NC)cc3)CC2)cc1 15407221 PNCLSAKUFJPHSX-UHFFFAOYSA-N 460.556 1.390 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1 16047095 MXNHNRBSMPVLHB-UHFFFAOYSA-N 470.555 1.348 0 40 JDAB COc1cc(-n2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccccc43)c2=O)cc(OC)c1OC 16995179 HBLVQWDMEANEJB-HXUWFJFHSA-N 464.478 1.974 0 40 JDAB biogenic CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032459 YXOFJBMRWHUINY-MRXNPFEDSA-N 483.612 1.709 0 40 JDAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c(Cl)c1 20032899 CKPZJSHYZKDUJC-UHFFFAOYSA-N 490.003 1.761 0 40 JDAB CCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 20080706 MSLDKMRCUAEXAL-VGSWGCGISA-N 483.573 1.438 0 40 JDAB Cc1nnc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)s1 22909150 JNANGSGFJFSNOD-UHFFFAOYSA-N 450.590 1.345 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc21 23873161 HGCHPOWFAZNBHI-UHFFFAOYSA-N 457.508 1.341 0 40 JDAB CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23956352 NTEXOMPSUGOQMG-UHFFFAOYSA-N 487.582 1.628 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1)N1CCCC1 34889481 HRZMSQRXEMOPLR-UHFFFAOYSA-N 462.616 1.632 0 40 JDAB Cc1cccc(C)c1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1=O 103292921 NMVUJBVNFOGNTL-IBGZPJMESA-N 485.562 1.713 0 40 JDAB 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](c5cccnc5)[C@@H]34)[C@@H]2C1=O 217624877 VVLQAWVMYCIJLY-KHFXMRIQSA-N 457.533 1.778 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3ncn[nH]3)C2)cc1C 222589387 SNZPYDLGRIMKRV-OAHLLOKOSA-N 453.590 1.821 0 40 JDAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1 222663833 OQSMIMQKVGDWPM-OAHLLOKOSA-N 469.585 1.997 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222857623 DUYAUQVIJWTDAE-MRXNPFEDSA-N 480.562 1.610 0 40 JDAB C[C@H](Oc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)C(=O)N1CCOCC1 408611989 XRUNLTNYIYCUCC-FQEVSTJZSA-N 473.595 1.819 0 40 JDAB COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCC(N)=O)N3C2=O)cc1 2967324 BYGRJULBODAYFJ-GOSISDBHSA-N 465.535 1.969 0 40 JDAB COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(=O)C1CCCCC1 3842137 DXKJYUPFPZXJAP-RTWAWAEBSA-N 487.601 1.493 0 40 JDAB biogenic,in-vitro CCOC(=S)S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4758378 GYORARISFGRNMU-OTJKEOIZSA-N 452.503 1.124 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8834015 WYEQTOCFACZKOK-LASHMREHSA-N 457.863 1.375 0 40 JDAB biogenic Cn1c(=O)c2c(SCC(=O)NCCOc3ccccc3)nc(C(C)(C)C)nc2n(C)c1=O 9349267 XMFAZIHBZGLXRM-UHFFFAOYSA-N 457.556 1.612 0 40 JDAB Cc1c(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C 9398233 TYNHFNFZNVKVGK-UHFFFAOYSA-N 497.533 1.095 0 40 JDAB O=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9447672 DFKYWSPDFMXYDJ-UHFFFAOYSA-N 491.547 1.547 0 40 JDAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c1C 9578299 FGSJEVONHJEDCD-QFIPXVFZSA-N 451.487 1.377 0 40 JDAB COc1ccc(CC2=NS(=O)(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N2)cc1OC 12415258 VLXVUCHKUWUPPM-UHFFFAOYSA-N 481.552 1.480 0 40 JDAB COc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 12977184 ASDWMAMMFRHRBU-XYJFISCASA-N 468.572 1.956 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13060999 KPRBEVIAUNNENG-UHFFFAOYSA-N 451.527 1.279 0 40 JDAB COc1cccc(CCNS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c1 13726246 ASODZRBAWKMHGA-AWEZNQCLSA-N 468.553 1.537 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1 13735084 PKGDPFPFQAMABT-KRWDZBQOSA-N 492.623 1.860 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)n1C 14110579 SGPAIHCYDNHHFI-UONOGXRCSA-N 452.558 1.108 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1 15934867 VTRCSDYZQDNSKC-UHFFFAOYSA-N 472.523 1.524 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16020621 YGEMHOQQZJCGIN-FAODYONGSA-N 454.433 1.151 0 40 JDAB CCOc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCC2)ccc1OCC(=O)N1CCOCC1 16916303 JGEYHIZEPRUCPW-INIZCTEOSA-N 491.541 1.637 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1 22921818 SQEVFKIDKLJLDW-UHFFFAOYSA-N 468.982 1.603 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3F)c2)C1 31773046 GNVVBLSHUALHSS-CQSZACIVSA-N 451.494 1.726 0 40 JDAB Cc1nc2c(C(=O)NCCN3CCOCC3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616046 WONDPRMQLDGYMI-MRXNPFEDSA-N 489.623 1.890 0 40 JDAB CC1(C)NC(=O)N(CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 32722059 WYELMHPSADJOBB-UHFFFAOYSA-N 458.540 1.393 0 40 JDAB Cn1c(=O)c2[nH]c(N3CCN(CC(=O)Nc4ccc(Cl)c(Cl)c4)CC3)nc2n(C)c1=O 54263462 VVCVOHIRVNSYRY-UHFFFAOYSA-N 466.329 1.028 0 40 JDAB CCn1cc(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338375 GTZIGRVDYIUJMJ-UHFFFAOYSA-N 461.588 1.503 0 40 JDAB COc1ccc(-c2cnc(CN3CCN(S(=O)(=O)c4ccc(S(N)(=O)=O)cc4)CC3)o2)cc1 68780559 ARIKUGZGUYIOII-UHFFFAOYSA-N 492.579 1.504 0 40 JDAB CCOC(=O)N1CCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)CC1 71771593 MOIITYNEPBUZJX-UHFFFAOYSA-N 455.924 1.832 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 102692194 XPTYZQUTYBJTMM-SNHGZMDHSA-N 457.552 1.071 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222817910 SCUGWONXMLCPCK-OAHLLOKOSA-N 459.524 1.393 0 40 JDAB Cc1cc2nc(C)n(CC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)c2cc1C 257247270 IYFNAOFTVDQZGG-LSRZYVKLSA-N 478.557 1.269 0 40 JDAB CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC 408590654 HKOMGQWZTXIATL-WUXMJOGZSA-N 471.260 1.767 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c1 408659471 SNNHDQRPNSDWIE-INIZCTEOSA-N 455.467 1.687 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 409393460 WUHSETGICBSUBV-OAHLLOKOSA-N 451.520 1.859 0 40 JDAB CN1CC[C@@H](C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)C1 585284659 HVUQXQDTSOEZDC-JPYJTQIMSA-N 465.978 1.517 0 40 JDAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCC(=O)NCC(=O)O)ccc23)cc1 2120454 PQYHIBZOASVFQW-UHFFFAOYSA-N 454.435 1.473 0 40 JDAB biogenic Cc1cc(=O)oc2cc(NC(=O)CN3CCN(S(=O)(=O)c4cnn(C)c4C)CC3)ccc12 2730654 YQCYSYVFGXELCX-UHFFFAOYSA-N 459.528 1.088 0 40 JDAB Cc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1Cc1ccccc1 3332591 SORPHKXDNJOKFM-UHFFFAOYSA-N 491.577 1.870 0 40 JDAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1 8777046 OVCRWIYXHXVFGS-LJQANCHMSA-N 452.490 1.789 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(=O)[nH]c1=O 9056582 CDYHKYGUWKNFJK-UHFFFAOYSA-N 496.568 1.707 0 40 JDAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1N 9443334 TUPXGNCJFQTTJE-UHFFFAOYSA-N 462.557 1.649 0 40 JDAB O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9467945 ZPCMAKRHGGKLCV-UHFFFAOYSA-N 470.503 1.883 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 9577474 GIPGWGLREPBASE-OAQYLSRUSA-N 491.566 1.182 0 40 JDAB CCCCn1c(=O)c(CCC(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2ccccc21 9670735 KEWWRPURDRIFSL-KRWDZBQOSA-N 477.583 1.708 0 40 JDAB CN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O 12603588 QHCURXJIOLXHJG-IZZBFERCSA-N 468.959 1.156 0 40 JDAB biogenic,in-vitro COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CC(=O)NC(=O)C12CCCCC2 12680768 KOKNKOBWNBDTFK-UHFFFAOYSA-N 471.583 1.795 0 40 JDAB COc1cc(CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc(OC)c1OC 13018478 KGYSWAMTROWVHZ-UHFFFAOYSA-N 477.514 1.170 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cccc(F)c2)cc1 13502966 FRZPHDZNDHHXQG-IBGZPJMESA-N 463.531 1.741 0 40 JDAB CCOC(=O)N1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 13637296 KKLADFUBKUQYOF-UHFFFAOYSA-N 477.008 1.832 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)c(C)c1 19961981 OFMIKLJTYPJIPE-HSZRJFAPSA-N 481.572 1.920 0 40 JDAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1OC 22934590 WZQCOOSNFOPLJW-UHFFFAOYSA-N 490.626 1.896 0 40 JDAB O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)c(Cl)cc2N1 23110929 UTTRPQBQYPVFRG-UHFFFAOYSA-N 477.926 1.753 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cn(Cc3ccccc3)nn2)c(=O)[nH]c1=O 25143003 GFHDBOSCCWJUIF-UHFFFAOYSA-N 475.509 1.252 0 40 JDAB NS(=O)(=O)c1ccc(-c2ccc(/C=c3/sc4nc(=O)c(Cc5ccccc5)nn4c3=O)o2)cc1 26770731 FSUXULRMXNJHDC-DEDYPNTBSA-N 492.538 1.557 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC 67287418 XUDSFKYPYVZTPK-NRFANRHFSA-N 476.530 1.048 0 40 JDAB C[C@H](OC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(=O)Nc1cc(Cl)ccc1Cl 69533465 HWGCLLDPGJWRNL-QMMMGPOBSA-N 454.270 1.760 0 40 JDAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)C1=O 106741877 YCWIDLZJDGKAGT-PDGQHHTCSA-N 478.523 1.922 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](F)[C@@H](OC(C)=O)[C@H]1OC(C)=O 146131268 ONHXYOUGQDGBRY-UYTYNIKBSA-N 474.350 1.371 0 40 JDAB in-vitro CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 224236945 MJZMZFJTOOZLNS-NRFANRHFSA-N 497.639 1.985 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 225411474 WZZOMNHMUJTSRW-UHFFFAOYSA-N 453.542 1.640 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC[C@@H]2O)CC1 257300087 RSUWXZRRTNPEBC-OALUTQOASA-N 467.492 1.571 0 40 JDAB Cc1c(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cnn1C 2037879409 VDEBMIANWSQYQE-SANMLTNESA-N 494.596 1.634 0 40 JDAB 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0 40 JDAB C[C@H](O)[C@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 105352781 KMYUCEWSWQJKDB-WKEQEPPJSA-N 484.350 1.793 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225203244 FLYROQNDOZKBAR-MRXNPFEDSA-N 450.536 1.602 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1 225948343 AOZLHLDRTAZEEZ-GOSISDBHSA-N 474.004 1.724 0 40 JDAB CN1CCN(Cc2nc3cc(NC(=O)C[C@@H]4NC(=O)c5ccccc5NC4=O)ccc3n2C)CC1 604419541 BVUQOELKKBFOOJ-FQEVSTJZSA-N 475.553 1.400 0 40 JDAB COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccc(=O)n(C)c2)Cc2ccccc21 643558509 OJHBBILULGZRJA-UHFFFAOYSA-N 496.608 1.892 0 40 JDAB O=C(O)COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]12 8296864 RFMKPLQMSXSPIK-PXNSSMCTSA-N 459.405 1.384 0 40 JDAB biogenic,in-vitro CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1 8868654 CYJFDYBYYPURAT-AWEZNQCLSA-N 475.951 1.892 0 40 JDAB COc1cc(C(=O)OCN2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCOCC1 9283842 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470.614 1.751 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)N[C@@H](C)c2ccccc2)CC1=O 408659392 SGZLNMWDJHCYGK-DOTOQJQBSA-N 469.494 1.618 0 40 JDAB O=S1(=O)CC[C@H](N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 575423994 IXRHGCGKVKHYET-PHIMTYICSA-N 462.398 1.358 0 40 JDAB CCCn1ccnc1CN1CC[C@H]2NC(=O)CNC(=O)C3(CC=CC[C@H]2C1)CCN(C(C)=O)CC3 2037818715 SVCVJTUDKKZTCL-FCHUYYIVSA-N 484.645 1.695 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 3356143 NBZHHJHCHGEOHD-UHFFFAOYSA-N 459.524 1.976 0 40 JDAB COc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1 6232685 XCUYVNNGSQRJGV-IPLXSBJHSA-N 450.488 1.537 0 40 JDAB CCCCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nc2c1c(=O)n(C)c(=O)n2C 6530347 RGGFWCJMHSXCCJ-UHFFFAOYSA-N 451.578 1.940 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 10232246 AUFOXTZJRHHUIH-SFHVURJKSA-N 466.410 1.923 0 40 JDAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12904528 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489.985 1.959 0 40 JDAB COc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c(OC)c1OC 20244369 AGYCGEJSTCRBPE-UHFFFAOYSA-N 455.508 1.781 0 40 JDAB O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 24388341 NWXWRBFQNQTIQT-UHFFFAOYSA-N 470.526 1.968 0 40 JDAB NC(=O)COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622069 UOQPIYCPNIULRM-HSZRJFAPSA-N 477.517 1.925 0 40 JDAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 32854698 UQKUDZVEJRFREI-AWEZNQCLSA-N 468.963 1.386 0 40 JDAB C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 32888439 SPKXMMCHJMBMPO-YJBOKZPZSA-N 450.557 1.387 0 40 JDAB COc1ccc([C@@H](CNC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)N2CCCCC2)cc1 32902057 MAZQBRMEZZIFNU-HXUWFJFHSA-N 451.527 1.598 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 36259630 IFEYEBNBNQLTKW-UHFFFAOYSA-N 465.535 1.954 0 40 JDAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)NCCCOC)c12 39556642 SUAIPQLYXIWWNY-UNOMPAQXSA-N 486.594 1.929 0 40 JDAB Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O 57520675 PBMBXQATOYNERF-UHFFFAOYSA-N 472.546 1.245 0 40 JDAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC(O)CC3)cc2c1 57594848 HTNYGKGNQHXMOV-WIYYLYMNSA-N 454.531 1.638 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccncc1 101472776 GPJBVDFEQRXKTC-CMKODMSKSA-N 458.584 1.987 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222852245 JCRMEBBYEDMBMW-HNNXBMFYSA-N 477.539 1.353 0 40 JDAB CN(C)CC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1 257334246 YFDUWWNGCXTWTG-LPHOPBHVSA-N 468.392 1.856 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@@H](C)[C@H]24)CC1 257361291 XOYYBFLPFJVFEL-CHFSXZARSA-N 483.521 1.381 0 40 JDAB COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(C(=O)COc4ccccc4)C3)C2)c1 604382142 HKTLVZDKUGZWED-HXUWFJFHSA-N 451.523 1.512 0 40 JDAB biogenic,in-vitro CCN(C(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)COC)[C@H]1CCS(=O)(=O)C1 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FUZCYHDBRLFKTO-UHFFFAOYSA-N 452.511 1.842 0 40 JDAB COC(=O)CCN(C(=O)CCc1c(C)c2ccc(OC)c(OC)c2oc1=O)[C@H]1CCS(=O)(=O)C1 13691326 CXMRCYWJUZJNKR-HNNXBMFYSA-N 495.550 1.630 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1 13858175 DSQIXPVQBOEMIW-UHFFFAOYSA-N 482.002 1.988 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1 14189985 LVACTKKWOAZFAK-UHFFFAOYSA-N 490.582 1.715 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)CC1 15105525 VZLQLQNMSYCAQX-SFHVURJKSA-N 498.627 1.259 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 16781134 VZZAIDOMXVETKS-UHFFFAOYSA-N 455.540 1.234 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(I)c1 18129407 UNVVNKUQEHMICM-KBPBESRZSA-N 470.263 1.948 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1 20245386 UVVGMZIVDRKZKK-SFHVURJKSA-N 478.546 1.986 0 40 JDAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 32865612 PRKLAIFAZQFURW-INIZCTEOSA-N 473.459 1.798 0 40 JDAB COc1ccc(NC(=O)CCCNC(=O)c2nc(S(C)(=O)=O)ncc2Br)cc1 46086155 MQJPCTZFUPAZTO-UHFFFAOYSA-N 471.333 1.800 0 40 JDAB CCn1cc(C(=O)NCCCOC)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338593 ZGPMHGJOUOLKET-UHFFFAOYSA-N 463.604 1.797 0 40 JDAB NC1=C2C(=O)Oc3cc(O)ccc3[C@@H]2[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2S1 107165633 CZVRAYMLVBDFAA-SOLBZPMBSA-N 452.444 1.641 0 40 JDAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223468187 NRPROLGWERJPJO-NRFANRHFSA-N 465.547 1.550 0 40 JDAB CN(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(F)cc1 226056565 XLVQVZHLOKDBOJ-UHFFFAOYSA-N 483.587 1.590 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1)c1ccccc1 408596368 ULXDQYOJCCSXIZ-IBGZPJMESA-N 461.584 1.943 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)c1 408659429 SITUUWNMLMUQJV-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4cnn(C)c4)C[C@@H]2CO3)c1 1772594696 LPUFHASDOVPYQL-LJQANCHMSA-N 497.577 1.802 0 40 JDAB C[C@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1 3247247 GWSZEIRYBBILQF-HNNXBMFYSA-N 450.488 1.881 0 40 JDAB O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12)NC[C@@H]1CCCO1 4100007 FONXWCCPBAKHQH-QFBILLFUSA-N 495.561 1.973 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 9540387 NGGGRCIZLYDFTH-QRQCRPRQSA-N 494.570 1.155 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)NC(=O)N[C@H]1C 9646712 BTEUZLGFOQIYAK-JWCWZOIMSA-N 459.524 1.639 0 40 JDAB O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9783052 IWOSIDKNFGEXFU-RIYZIHGNSA-N 460.581 1.957 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3F)S(C)(=O)=O)CC2)cc1 10288047 NYAOMRDXYAFKQO-UHFFFAOYSA-N 469.560 1.433 0 40 JDAB COc1ccc(OC[C@@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 10385862 YWELPFZNCDPIML-INIZCTEOSA-N 475.546 1.109 0 40 JDAB CCOc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1 11998506 UGPXWKXKZZITHF-FQEVSTJZSA-N 481.596 1.733 0 40 JDAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1OCC(N)=O 12760845 UPOZQKQNLDCAOP-SOFGYWHQSA-N 477.514 1.245 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)OCCCCN1C(=O)c2ccccc2C1=O 13130767 LZEJFSJCEBBEMN-RUZDIDTESA-N 461.474 2.000 0 40 JDAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)NCN1C(=O)c2ccccc2C1=O 13572645 XIPXFHBKORDVNK-CABCVRRESA-N 482.587 1.655 0 40 JDAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(c2ncccn2)CC1 14023096 ZVXIYHITOQWGFV-UHFFFAOYSA-N 458.592 1.432 0 40 JDAB CCN(C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)[C@@H]1CCS(=O)(=O)C1 14922086 AQJZKSHJQOOUOI-WIYYLYMNSA-N 497.683 1.296 0 40 JDAB COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n3[C@@H]3c4ccccc4O[C@@]312 15931333 XUTCDQQYZSBUMS-NYPQCGDDSA-N 464.499 1.368 0 40 JDAB CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1 19820989 FWPJXLIAWIDFAX-PMACEKPBSA-N 478.640 1.536 0 40 JDAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 20032728 ALATUCQHBAXOTP-UHFFFAOYSA-N 455.558 1.024 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1cccc(Cl)c1 20803186 PYXYEMQJRNTWSR-GOSISDBHSA-N 487.944 1.047 0 40 JDAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1 22934732 SHIXYQVAWZCWPX-UHFFFAOYSA-N 460.600 1.888 0 40 JDAB CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(F)cc1 39985776 LIFFUCKPZUZECI-UHFFFAOYSA-N 463.531 1.909 0 40 JDAB COc1ccc(N2Cc3nn(CC(=O)N4CCN(c5cccc(C)c5)CC4)c(=O)n3C2=O)cc1 66089453 NJRLULGOVYQXIZ-UHFFFAOYSA-N 462.510 1.699 0 40 JDAB CCOC(=O)C1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)CC1 67285641 MYSSRPBCDHMBAV-FQEVSTJZSA-N 461.515 1.847 0 40 JDAB O=C(CN1CCCC1=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2-c1ccccc1 101435485 RESHXFQXYUJWEP-GOSISDBHSA-N 467.429 1.343 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222699309 VYCZGTJBHRNPGN-SFHVURJKSA-N 475.567 1.250 0 40 JDAB CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C(C)C)C[C@H]3C(=O)NC[C@H]1O2 253396180 DGXUJUZRRPLDAN-DEXHYYOUSA-N 472.586 1.172 0 40 JDAB Cc1cc2nc(CCC(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)[nH]c2cc1C 257309329 UANFXZHKPVLGCS-SKDDIYDISA-N 478.557 1.420 0 40 JDAB O=C(CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)o2)C1=O)Nc1ccc(N2CCOCC2)cc1 409019707 KGQMOPNCBYWPQP-HKWRFOASSA-N 481.509 1.484 0 40 JDAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O 643566447 DORPSOZYUBZDFW-GIVPXCGWSA-N 484.597 1.616 0 40 JDAB COc1ccc(CN2[C@@H]3CN(S(=O)(=O)c4cccs4)C[C@@H]3OCCS2(=O)=O)cc1 1534645773 BLMKQULTDHSIGV-SJORKVTESA-N 458.583 1.360 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 3392559 IYMSJSMMYJKPLP-UHFFFAOYSA-N 473.598 1.201 0 40 JDAB COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O 4034895 IHBYEWXAIRYQSC-UHFFFAOYSA-N 466.538 1.962 0 40 JDAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8894318 XKMJYUQUQZBMOJ-JPYJTQIMSA-N 453.520 1.600 0 40 JDAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 9255903 XGIMXOYQZKHDMV-DFBJGRDBSA-N 465.506 1.931 0 40 JDAB CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)CC1 9318040 NQYBAQKNRIOTBU-PMACEKPBSA-N 466.623 1.902 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1C 9600466 AHXRRKCSBXPEQZ-IBGZPJMESA-N 481.958 1.437 0 40 JDAB O=C(Cn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9752423 BSYUVDAFDXBQAF-UHFFFAOYSA-N 474.564 1.587 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 12080743 MTJUGKVYKKZEAI-OAQYLSRUSA-N 464.478 1.170 0 40 JDAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)N1CCCC1 12797696 QFKWOLSJHHOTKD-OAHLLOKOSA-N 452.529 1.413 0 40 JDAB C[C@H]1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12825139 XDDJWWATQGAXTH-INIZCTEOSA-N 466.556 1.803 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1 13689823 LPYIXIJLMCKNCX-UHFFFAOYSA-N 470.551 1.508 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 14129546 PFMKKAUJTJZOQO-HUUCEWRRSA-N 493.655 1.968 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)CCC4)CC2)cc1 14200067 IIBLTMPPSDJRHR-UHFFFAOYSA-N 470.598 1.319 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc1)CC2 15977156 MKDNPURFDMCBNM-GOSISDBHSA-N 494.591 1.368 0 40 JDAB COc1ccccc1NC(=O)Cc1noc(COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)n1 16044531 AXUQURLZMCGSQS-KBPBESRZSA-N 456.455 1.478 0 40 JDAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 17890949 JFBCQTZARRNLLH-INIZCTEOSA-N 467.530 1.663 0 40 JDAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 28724954 MFWIFRYVGVFSDO-LJQANCHMSA-N 498.609 1.597 0 40 JDAB Cn1cc(C(=O)NC[C@H]2CCCO2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310046 KJMWJXAHXMFPQW-QGZVFWFLSA-N 467.979 1.493 0 40 JDAB CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)NCc1ccc(OC)cc1 35374273 IQKDSHCZVLXNKP-UHFFFAOYSA-N 451.483 1.654 0 40 JDAB COc1ccc(CCNC(=O)C(=O)Nc2ccc(OC)c(N3CCCCS3(=O)=O)c2)cc1OC 36353040 XJMRTSLMUTXLMQ-UHFFFAOYSA-N 491.566 1.940 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1nnc(SCC(=O)OC)s1)c1ccc2c(c1)OCCO2 223435549 JCWVJXYIVIQFAG-UHFFFAOYSA-N 488.569 1.369 0 40 JDAB COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCCN2CCOCC2)n1 225902905 UUODYGOHZSJCQO-UHFFFAOYSA-N 457.604 1.430 0 40 JDAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@H]43)[C@@H]21 245229424 XNRLJPMDYCDMFV-MOZFXXDWSA-N 477.608 1.304 0 40 JDAB Cn1c(=O)c2c(ncn2CCC(=O)N2CCCC[C@H]2CCNC(=O)c2ccccc2)n(C)c1=O 257208578 BMTBFVYYZJZEOI-SFHVURJKSA-N 466.542 1.025 0 40 JDAB COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)Nc3cccc(CN4C(=O)CNC4=O)c3)cc2)[nH]1 512784148 RMRMIOGMVHKOOI-UHFFFAOYSA-N 463.450 1.185 0 40 JDAB Cc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1 930516 UXNYIWHIURKFOJ-UHFFFAOYSA-N 453.524 1.792 0 40 JDAB CCOC(=O)C1CCN(C(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 2959104 KWQNYGVIVYDOCL-IAGOWNOFSA-N 451.570 1.782 0 40 JDAB CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1 3007206 XSOJEMWUNWBCHW-UHFFFAOYSA-N 492.623 1.887 0 40 JDAB COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)CC4(CC(=O)O)CCCC4)CO[C@H]23)c1 5397442 OTRJEQRCBWYKJL-ZCLUNYJNSA-N 471.514 1.597 0 40 JDAB biogenic,in-vitro O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)C2CCCCC2)CCN1C(=O)c1cccc(F)c1 5414523 KXXCNBATEDHSLG-PMACEKPBSA-N 458.534 1.454 0 40 JDAB biogenic,in-vitro COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O)C(=O)[C@]31C 8788768 PRPHFRSRTPEINI-VGOTVNKLSA-N 488.566 1.923 0 40 JDAB biogenic NC(=O)c1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9248041 DZMSPZIMSGSUEX-UHFFFAOYSA-N 488.566 1.424 0 40 JDAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NC1CCCC1 9418399 JJFHNAQIJDSUDZ-UHFFFAOYSA-N 465.601 1.657 0 40 JDAB CC(C)CN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9439140 XCWQWZMVYWPJLF-UHFFFAOYSA-N 472.571 1.793 0 40 JDAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9577554 RCABIRGJXXRJTL-LJQANCHMSA-N 467.494 1.177 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9577767 YPQMPRBFIDBRTJ-OAQYLSRUSA-N 475.567 1.482 0 40 JDAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1C(=O)O 9877544 XTUOYUIDNSEJKK-UHFFFAOYSA-N 456.473 1.739 0 40 JDAB CCOC(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O)n2CC 11162297 FHLLOTGYCBRHBL-NSHDSACASA-N 459.528 1.576 0 40 JDAB CC1(C)Cc2cccc(OCC(=O)NCCCS(=O)(=O)N3CCN(c4ccccn4)CC3)c2O1 12163384 LWKFXGOMHJPCQL-UHFFFAOYSA-N 488.610 1.832 0 40 JDAB COC(=O)c1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc(C(=O)OC)c1 12889309 PLRLAVIVCYWBSO-UHFFFAOYSA-N 482.536 1.523 0 40 JDAB NC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1 13567048 ZDLFYRYIEVXEOM-UHFFFAOYSA-N 459.524 1.377 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H]([C@@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 16033035 RABFXJCHUUYKPR-GJCNVREDSA-N 453.926 1.992 0 40 JDAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC[C@H]2CCCO2)cc1 17315150 ONCNDJPTSCJMOQ-QGZVFWFLSA-N 486.554 1.021 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC 20761133 UQCFSAHFZOYLNO-QHCPKHFHSA-N 466.538 1.913 0 40 JDAB biogenic CN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22054420 OFNCXIPXFFYFGK-UHFFFAOYSA-N 454.508 1.465 0 40 JDAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1 22928698 VOFKQSUNCYZDEH-XMMPIXPASA-N 452.555 1.851 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 23865373 AEJMXBMNZSTIOG-NRFANRHFSA-N 473.595 1.647 0 40 JDAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23907600 MNAXAKYNXZWXLK-KRWDZBQOSA-N 490.582 1.595 0 40 JDAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cn1 25777937 LLPPMIAUDYJIEO-UHFFFAOYSA-N 462.528 1.339 0 40 JDAB CC(=O)N[C@H](C)c1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 32957730 KZCLVXNKKNTGQZ-MRXNPFEDSA-N 485.566 1.893 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)C1=O 35268079 XDIPVNHLDRTHMG-VWLOTQADSA-N 463.538 1.419 0 40 JDAB NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 55408548 NAWIDBUIYAHRKJ-RBUKOAKNSA-N 483.999 1.044 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3CS2(=O)=O)cc1 58166145 FMJVLIYZUDFKLO-UHFFFAOYSA-N 465.553 1.641 0 40 JDAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc5c(c4)OCO5)no3)C2=O)cc1OC 101271696 HASVHLYDZQGOTM-MOPGFXCFSA-N 478.421 1.976 0 40 JDAB O=C(N1CCOCC1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225427998 WMCBLAQVHSDWTQ-UHFFFAOYSA-N 472.615 1.596 0 40 JDAB biogenic,in-vitro Cc1cn([C@H]2CN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(O)nc1=O 257212233 CCLJIADGTRBENZ-QTPGKHNVSA-N 495.458 1.211 0 40 JDAB Cc1cc(Nc2cccc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4ccc(O)nc4=O)[C@H](O)C3)c2)nc(C)n1 257215545 CQQJFXQEHSPGIJ-WZOHSFFVSA-N 494.552 1.516 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2)cc1 408657763 PIXQIPFUTGEUJF-INIZCTEOSA-N 454.435 1.795 0 40 JDAB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 575422886 DCSFKMZOTZOIKP-NXEZZACHSA-N 470.183 1.270 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(S(=O)(=O)c1cccnc1)C2 1549167665 QWCVGHZSWNJWKK-QFIPXVFZSA-N 497.621 1.247 0 40 JDAB CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(C(=O)c1cnc(C)cn1)CC3 1848354539 JHDPFHKYRJKSFU-VQTJNVASSA-N 484.601 1.051 0 40 JDAB CN(C)S(=O)(=O)N1CCC2(CC1)O[C@@H](C(=O)Nc1ccc(Cl)cc1)Cn1ccnc12 2055795793 ZIFBVMVRLMFFIR-MRXNPFEDSA-N 453.952 1.672 0 40 JDAB CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)Nc3ccc(Br)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 2139662 JSADDDMHJWYBIZ-ORDFZIBCSA-N 485.331 1.900 0 40 JDAB biogenic O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3450330 BJWYCUGVBZMNBL-UHFFFAOYSA-N 498.561 1.406 0 40 JDAB COc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1OC 4077456 RZWSFOOIESDEIA-UHFFFAOYSA-N 466.473 1.552 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1 8775072 VFNMMCDDQYFADF-HNNXBMFYSA-N 459.934 1.915 0 40 JDAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1 9411028 MSCHAINVOHGZOS-NRFANRHFSA-N 458.584 1.940 0 40 JDAB COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9544714 RYLOQDWKMIFFKJ-UHFFFAOYSA-N 476.551 1.622 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccccc2I)c1 9613087 GQJUADWUBQFDRK-UHFFFAOYSA-N 459.265 1.307 0 40 JDAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ncccn2)CC1 9788783 BVQAHOBACGMOIG-SANMLTNESA-N 470.533 1.815 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccc([C@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9884577 OVGXWYZWVIUDPN-XLIONFOSSA-N 495.580 1.995 0 40 JDAB Cn1ncc2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ncnc21 11679185 DEGFIOFGVZVSCD-UHFFFAOYSA-N 466.976 1.642 0 40 JDAB COC(=O)Cn1c(C)cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc12 12323868 NGJJSXONQFBWEJ-UHFFFAOYSA-N 460.288 1.442 0 40 JDAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)NC1CCCC1 12557930 FCASQZOSZQKGIA-OAHLLOKOSA-N 453.561 1.378 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)NC(=O)N[C@H]1CC 12768859 ANZGZNBIGFQJNU-NSHDSACASA-N 460.512 1.778 0 40 JDAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 12987404 VMISJUJIYLIWCH-UHFFFAOYSA-N 460.556 1.342 0 40 JDAB COc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)cc1 13670989 ONSHFWPGUXHJCU-UHFFFAOYSA-N 481.596 1.303 0 40 JDAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1 14083528 JKYUQLBBQWIUED-UHFFFAOYSA-N 486.594 1.557 0 40 JDAB COc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 14135877 KSEONPXBFJNDRS-PKOBYXMFSA-N 499.655 1.203 0 40 JDAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16033841 GDKHVNLGHXSZDG-RPWDQDSNSA-N 456.861 1.275 0 40 JDAB CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccco1 18240484 RMMJTHJFMGFRPT-LJQANCHMSA-N 457.439 1.433 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 20032751 ZUHWWPMYNQRNJJ-UHFFFAOYSA-N 467.569 1.122 0 40 JDAB O=C([C@@H](c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCOCC1 22916421 GHKFYRYFYAACSY-OAQYLSRUSA-N 453.568 1.474 0 40 JDAB Cc1nonc1CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 31817408 SXTJCLKZKCAWEC-OAQYLSRUSA-N 470.486 1.606 0 40 JDAB O=C(COC(=O)C1CCN(CC(F)(F)F)CC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 32933317 BRWTUXSFLSPMCR-UHFFFAOYSA-N 493.504 1.464 0 40 JDAB O=c1occ(CN2CCN(c3ccccc3)CC2)c(O)c1CN1CCN(C2CCOCC2)CC1 79487901 MUNRBKKFUAXLQC-UHFFFAOYSA-N 468.598 1.964 0 40 JDAB CS(=O)(=O)N1CCN(c2ccc3ccc(C(=O)N4CCN(c5ccncc5)CC4)cn23)CC1 96156079 PUOLQSBSQVHFOV-UHFFFAOYSA-N 468.583 1.378 0 40 JDAB CC[C@]12CCCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 108473722 ZMQCYQNIMQXFOW-GHAMSANTSA-N 458.555 1.865 0 40 JDAB CN(c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1)S(C)(=O)=O 224260450 FFGRELJKORFJKN-UHFFFAOYSA-N 455.558 1.142 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)c1 408651846 FJGVIDKQJREMKW-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CCn2ccnc2)CCO1)N1CCOCC1 585283188 CZXXFUYGKSIEFG-QHCPKHFHSA-N 460.506 1.338 0 40 JDAB Cn1nc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O 2623921 XAPFWJUGUMHDCD-UHFFFAOYSA-N 484.534 1.904 0 40 JDAB O=C(COC(=O)CSc1nnc(-c2ccc(F)cc2)o1)NC(=O)[C@H]1COc2ccccc2O1 2624795 CUNANTBMQWBKBH-MRXNPFEDSA-N 473.438 1.994 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@H]1CCCO1 8686122 LOZNKRXXJGRBGK-NKFPYOCZSA-N 496.585 1.539 0 40 JDAB COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1 9284148 KJVDWUOAYUGIAB-UHFFFAOYSA-N 461.540 1.805 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCSc1nnnn1-c1ccccc1 9312364 AIXGXZFOJMKYOS-UHFFFAOYSA-N 467.559 1.572 0 40 JDAB COc1cccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1 9587988 VYEKOZOFGUPALV-CQSZACIVSA-N 459.549 1.790 0 40 JDAB C[C@@H](OC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)NC(N)=O 11307147 JRRPVKCYUONQSP-RXMQYKEDSA-N 477.120 1.161 0 40 JDAB CCN(CC)C(=O)c1cc(NC(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c(OC)c(OC)c1 12411565 IQZWTAKLXWNWQG-UHFFFAOYSA-N 468.510 1.989 0 40 JDAB CN(C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)[C@@H]1CCS(=O)(=O)C1 12805814 PLZHBJYZHUFYES-QZTJIDSGSA-N 492.623 1.758 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1 13128948 JTAUGESMRIXLSJ-UHFFFAOYSA-N 478.486 1.829 0 40 JDAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 13845074 RHLQJWKSOAUBAX-UHFFFAOYSA-N 469.527 1.742 0 40 JDAB COCCCN(C(=O)C[C@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14508789 FAMCSBNRUKKMLO-LJQANCHMSA-N 478.505 1.838 0 40 JDAB CCCN(C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14580096 ZVEFYYLKHRABNJ-HNNXBMFYSA-N 475.505 1.595 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O 14624310 BBWGOEHSBOYQBQ-UHFFFAOYSA-N 465.938 1.372 0 40 JDAB CC(C)C[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1 15971102 OWCYAFKHWCDWDL-LADRWXRNSA-N 472.542 1.228 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 19311887 OSYSUDNKYBPSFM-INIZCTEOSA-N 498.627 1.438 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20031486 KOHSCCCNVZEQTN-KRWDZBQOSA-N 495.623 1.853 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O 20533187 BFLNGCVHSAEQMZ-UHFFFAOYSA-N 486.576 1.634 0 40 JDAB CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)CC1 22250231 KOEQQFYKCOQPIW-UHFFFAOYSA-N 474.963 1.541 0 40 JDAB CC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 25425173 ZSOJOTDDBUTGSE-UHFFFAOYSA-N 461.588 1.835 0 40 JDAB O=C(NCCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccc(Cl)cc1 32871401 OUMFWYFAMWJXKU-UHFFFAOYSA-N 456.996 1.725 0 40 JDAB Cn1cc(C(=O)NCCN2CCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400587 FYPXLWRTNVAQFK-UHFFFAOYSA-N 495.049 1.800 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(C)c(=O)c2sc(N3CCCC3)nc21 57520533 OIBLSKAOWAFZQE-UHFFFAOYSA-N 457.512 1.572 0 40 JDAB O=C(Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 62022957 JZNCUHPRCHXXCU-KRWDZBQOSA-N 497.533 1.863 0 40 JDAB O=S1(=O)NC[C@H](O)CN(Cc2cccc(Cl)c2)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 108318183 OIDNDEQCOWGIJH-GJPOJAMWSA-N 497.013 1.376 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 224269552 TZRDPFGNYPAQOD-UHFFFAOYSA-N 493.607 1.593 0 40 JDAB COc1ccccc1CN1CC2(C1)C(=O)N(Cc1ccccc1Cl)C(=O)[C@@H]1C[C@@H](O)CN12 225392134 PGJBAGHKIXYERN-QUCCMNQESA-N 455.942 1.907 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(C)n[nH]3)CC2)cc1C 226080577 YFJWAXWQXOHXPP-UHFFFAOYSA-N 453.590 1.739 0 40 JDAB COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 229927467 HLPHYGWNSYKHTM-HGJKNBTDSA-N 450.488 1.537 0 40 JDAB CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)c4)cc3cc2C[C@H]1O 253599240 OHVJCFZJKPEJRL-YMNDLRCVSA-N 458.463 1.698 0 40 JDAB biogenic Cc1nc(-c2cccc(NC(=O)CN3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)c2)cs1 257261311 LGROBTXVJFFZCT-FPOVZHCZSA-N 464.613 1.918 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(C)n[nH]3)C2)c1 260749279 UOISYLLNAMTZJH-AWEZNQCLSA-N 469.589 1.440 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575425041 DLHCCILWJBQPLE-DLBZAZTESA-N 469.541 1.024 0 40 JDAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365408 AFPRFQZKIDCBID-HNNXBMFYSA-N 470.511 1.473 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1 2618783 WSZRVZUHUQAIKB-HXUWFJFHSA-N 453.520 1.853 0 40 JDAB COc1ccccc1NC(=O)CCNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 2667102 HLPHYGWNSYKHTM-ZMIKWESLSA-N 450.488 1.537 0 40 JDAB biogenic COC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 5028482 HOAXIMHIEYHJHL-XUVXKRRUSA-N 479.574 1.509 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)ccc1Cl 9355939 PSFUCQBYNSURMM-YJPQMCDFSA-N 463.826 1.392 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)c(C)c1 9600362 ZZXZJOPTIVMLAD-IBGZPJMESA-N 463.531 1.531 0 40 JDAB O=C(Cn1cnc2sccc2c1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9683666 CNGMCVOEDKOBIG-UHFFFAOYSA-N 459.487 1.985 0 40 JDAB CCS(=O)(=O)c1ccc2oc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc2c1 9714120 WJKJUSMLTSOFIP-UHFFFAOYSA-N 450.498 1.364 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)CC1 9873669 JUHCOKBDDFHMIU-UHFFFAOYSA-N 475.502 1.432 0 40 JDAB O=C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)NCc1ccco1 12548474 ALEFTXTWGZYYQA-UHFFFAOYSA-N 457.464 1.855 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(OC)c3)CC2)cc1 13095336 NDHLHVSMLYZYSC-UHFFFAOYSA-N 461.540 1.817 0 40 JDAB O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 13502862 RDHKNQQEBIZRJO-SFHVURJKSA-N 465.959 1.947 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 15230922 MGJSERULEGLIAY-UHFFFAOYSA-N 474.567 1.392 0 40 JDAB O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)CN21)NCc1ccc(F)cc1 15707656 VBAMFXUVDFFEOU-HBMCJLEFSA-N 456.493 1.733 0 40 JDAB biogenic,in-vitro O=C1NC[C@@H](CCC(=O)N2CCC(O)CC2)N2C[C@@H](NC(=S)Nc3ccc(Cl)cc3)C[C@@H]12 15708752 HRGSSCHIOZRRGK-SCTDSRPQSA-N 480.034 1.331 0 40 JDAB biogenic,in-vitro COc1ccc(-n2nc(C(=O)N3CCOCC3)/c(=N/S(=O)(=O)c3ccc(F)cc3)s2)cc1 16957259 DOOKOHMLYBYGDY-NMWGTECJSA-N 478.527 1.844 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCOCC1)OCO3 19334870 XJZRSLBDHBECOT-NRFANRHFSA-N 464.457 1.852 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20032356 KWGODDUTLPEJBR-UHFFFAOYSA-N 495.623 1.853 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C(=O)Nc3ccccc3O)C(C)C)c(=O)c2cc1OC 20762785 GRVMVWUAAKFTRN-NRFANRHFSA-N 454.483 1.899 0 40 JDAB biogenic Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1 22386150 KWQASQLVNGMXFA-SFHVURJKSA-N 452.559 1.634 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)c(C)c1 22609535 OLKKEZKKRAQVRC-HSZRJFAPSA-N 481.572 1.920 0 40 JDAB COCCn1c(C)cc(O)c([C@@H](c2ccc(OC)c(OC)c2)N2CCN(CCO)CC2)c1=O 22697795 GODWZSRNWALLDL-HSZRJFAPSA-N 461.559 1.225 0 40 JDAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)cc2)cc1C 24960977 ULAIZQKJDRTGFD-UHFFFAOYSA-N 456.524 1.918 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)CC1 32768308 QTTNXOVXMFIXTF-QGZVFWFLSA-N 485.584 1.501 0 40 JDAB CCCn1c(N)c(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(=O)[nH]c1=O 32865991 DNALYYCMAALQRQ-UHFFFAOYSA-N 470.555 1.279 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)OCC[C@H]1CCCCN1C)c(=O)n2Cc1ccccc1 83877971 WOHHFWGUDCTLSP-HXUWFJFHSA-N 483.569 1.472 0 40 JDAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1 223267587 JDBMFUIRKMTZBN-UHFFFAOYSA-N 489.601 1.871 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224030709 YMAQSZNAVQWIOT-HNNXBMFYSA-N 459.524 1.393 0 40 JDAB CCN(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 226056207 WTSWHJWIPHDMDL-UHFFFAOYSA-N 457.549 1.239 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)CCn3ccnc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257343371 ZSRZUTWGOUZAAT-SOEYTMFWSA-N 470.614 1.927 0 40 JDAB CNC(=O)CN1CC2(CCN(C(=O)c3ccc(C)nc3)CC2)COc2ccccc2S1(=O)=O 2055795809 BEEWMLWITCOYLD-UHFFFAOYSA-N 472.567 1.442 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1 1926039 DVKFWRQVWHCHBX-UHFFFAOYSA-N 455.492 1.898 0 40 JDAB O=C(OCn1nnc2ccccc2c1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 2649067 QAFASFYXMDTQIR-UHFFFAOYSA-N 464.887 1.280 0 40 JDAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)OCO2 3316275 XFEZRQQBQVBVEF-UHFFFAOYSA-N 468.509 1.222 0 40 JDAB COC(=O)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 3875329 MIFGOLAMNLSLGH-ALKREAHSSA-N 467.494 1.029 0 40 JDAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)N)CC2)cc1 8790811 IQQTXPAGMXORCF-MBSDFSHPSA-N 466.582 1.625 0 40 JDAB biogenic Cc1ncc2c(c1O)[C@H](c1c(O)n(-c3ccc(I)cc3)c(=O)[nH]c1=O)OC2 8964863 KZVMIPMSYOUMCF-OAHLLOKOSA-N 479.230 1.865 0 40 JDAB biogenic C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)C1 9159182 RMMPOPAAZNBXRM-HUUCEWRRSA-N 481.586 1.674 0 40 JDAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9514406 LVBKOIFGTDWOEQ-QGZVFWFLSA-N 490.563 1.773 0 40 JDAB O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9570785 ZDJWZFCXZYNGTQ-UHFFFAOYSA-N 462.919 1.267 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)cc1 9576612 ZDJFIYMBNHEZED-FQEVSTJZSA-N 479.530 1.047 0 40 JDAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 9660872 NBMHHFBBZHQQRB-UHFFFAOYSA-N 498.561 1.370 0 40 JDAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)nc2c1 9982434 QZFMLNQBOWVWLA-UHFFFAOYSA-N 487.490 1.088 0 40 JDAB Cc1cc(=O)c(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)nn1-c1ccccc1F 10622448 PCZXIJPRTSVANY-UHFFFAOYSA-N 460.425 1.932 0 40 JDAB C[C@@]1(C(=O)OCC(=O)NCCNC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 10863728 YHJGJKQLZVLOAH-KBPBESRZSA-N 478.156 1.473 0 40 JDAB CCN(CCc1ccncc1)S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1C 11904179 LDCLPTZTDZZXRZ-MRXNPFEDSA-N 451.570 1.956 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](NC(=O)OC2CCCCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12364531 ARWUCSPNSYGWNY-SWBPCFCJSA-N 473.475 1.128 0 40 JDAB biogenic,in-vitro CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3nnn(C(C)(C)C)c3=S)CC2)cc1 12897006 CHYKEGASJIIQKM-UHFFFAOYSA-N 468.605 1.705 0 40 JDAB Cc1cc(C)n2nc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)nc2n1 12991905 SVMYDCPRPPWSPX-UHFFFAOYSA-N 464.917 1.903 0 40 JDAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13163506 KCFUFWDLUKUDAZ-MRXNPFEDSA-N 466.589 1.758 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC[C@@H]2CCCO2)C(C)C)cc1 13502902 AKORCAMHXUNJMK-SXWKCWPCSA-N 495.642 1.601 0 40 JDAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NCc1ccco1 13629585 DRABYPDBRCMEJL-ZDUSSCGKSA-N 477.568 1.506 0 40 JDAB CCOC(=O)C1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OCC)CC1 13728265 PXADWACRVXOWCR-UHFFFAOYSA-N 474.557 1.116 0 40 JDAB CCOc1ccccc1NC(=O)[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 15181543 NJTXCIHCASCBRH-OAQYLSRUSA-N 491.504 1.756 0 40 JDAB CCN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 16684562 MDCLIMMXPWJZEV-UHFFFAOYSA-N 468.535 1.856 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 16875230 LOFRENRGPXCCQU-AVBTWRTFSA-N 451.593 1.750 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20546612 ORTHFBWSMDZEKQ-QLBZUPSYSA-N 466.469 1.020 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 21324743 NFCUYTKDZCRANI-CYBMUJFWSA-N 457.478 1.897 0 40 JDAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 21331926 ZJMDVPISKVVLIM-HNNXBMFYSA-N 460.508 1.647 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4cccc(C(C)=O)c4)C3=O)CC2)cc1 21817590 TXDLIDIXXGMZIU-JOCHJYFZSA-N 485.562 1.926 0 40 JDAB COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1S(=O)(=O)N1CCOCC1 23762662 FFPZSKZPBCHKDL-UHFFFAOYSA-N 481.615 1.481 0 40 JDAB Cn1ccnc1[C@](O)(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(F)(F)F 48309570 ZLBFMPKYRNJCBM-AUUYWEPGSA-N 492.495 1.916 0 40 JDAB O=C(Cn1cc(I)c(=O)c(I)c1)NC[C@H]1CCCO1 49524911 YDTRWMXTELMILZ-MRVPVSSYSA-N 488.063 1.353 0 40 JDAB COc1cc2nc(N3CCN(C(=O)[C@H]4CO[C@@H]5CCCC[C@@H]5O4)CC3)nc(N)c2cc1OC 85650606 RXUYNJOXYUSQEV-FUHIMQAGSA-N 457.531 1.604 0 40 JDAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc3ccc(OC)cc3n(C)c2=O)o1 96222722 QKMPMEZRMQZUAI-GOSISDBHSA-N 484.505 1.733 0 40 JDAB biogenic CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222807257 FGRFBGLBLGRYRR-INIZCTEOSA-N 491.566 1.396 0 40 JDAB CN(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1 224347605 BVGRZTWSAFYCLN-UHFFFAOYSA-N 481.596 1.287 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 224449242 HTTRHDANQSSYIM-UHFFFAOYSA-N 470.569 1.382 0 40 JDAB Cc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1NS(C)(=O)=O 224459503 DCJAHEXPVKOWJN-UHFFFAOYSA-N 497.595 1.196 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)cc1 226009126 UMPAHHBUISRJHV-UHFFFAOYSA-N 461.569 1.913 0 40 JDAB CCOC(=S)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 255975481 GYORARISFGRNMU-JKJDWNRSSA-N 452.503 1.124 0 40 JDAB Cc1ccc2nc(COCC(=O)N3CC[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C3)[nH]c2c1 257207260 BHALOMOXGAEIIP-AOMKIAJQSA-N 450.503 1.334 0 40 JDAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1CC[C@](O)(CN2CCC(F)(F)CC2)C1 257244664 IMHNQKYJFHUZGD-NRFANRHFSA-N 454.518 1.438 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O 575426641 XRTKWAWKTUJCHX-DLBZAZTESA-N 454.526 1.007 0 40 JDAB CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)N(C)C2=O)C1 585286491 YVIMQXGFRAKINP-SEDAZVQISA-N 453.543 1.030 0 40 JDAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN(CCCO)Cc2ccccc2Cl)C1 585291905 VKXJVQXADPANQH-RTWAWAEBSA-N 454.976 1.321 0 40 JDAB O=C1C[C@H](Cn2cc(Cn3ccn(-c4ccccc4)c(=O)c3=O)nn2)CN1Cc1ccccc1 2087113975 BXDCIODITBUNMA-FQEVSTJZSA-N 456.506 1.688 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1 8693840 BOSQPBFTYGFYOJ-KSSFIOAISA-N 475.976 1.526 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 9314501 DPHQWTIUKDPNRH-KUHUBIRLSA-N 455.939 1.856 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1 12876769 APPHUGXGULEGGN-MBSDFSHPSA-N 466.582 1.625 0 40 JDAB biogenic Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)cc3F)CC2)cc1C(N)=O 12928405 ZHCZHBLCNHOQNM-UHFFFAOYSA-N 473.324 1.172 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 13133664 KRTDRQRVNOMEJG-LBPRGKRZSA-N 463.468 1.222 0 40 JDAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)c1OC 13564879 ZOPCDYVVWPDVNR-HXUWFJFHSA-N 455.559 1.943 0 40 JDAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc(C(=O)OC)c1 15012994 KODCVAASTJWXTN-UHFFFAOYSA-N 476.507 1.841 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 16831998 GGGBGUSMTZKZSV-UHFFFAOYSA-N 496.611 1.613 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)CC1 23880921 GIOOTLVYMFEKQS-HSZRJFAPSA-N 487.582 1.511 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 25405350 GOZFPTUTMBTWKO-JOCHJYFZSA-N 482.537 1.043 0 40 JDAB CN(C)CCN(CCc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 32929516 OEJBTKJHDRICIX-UHFFFAOYSA-N 481.640 1.503 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Nc1ccccc1C(=O)NC1CC1 36386966 KTZSXCBSGCCAAT-UHFFFAOYSA-N 478.521 1.802 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCC(O)CC1)OCCO3 57595203 QZMRVDXMUKTWPS-HRAATJIYSA-N 468.514 1.011 0 40 JDAB CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)nn3c2)CC1 95630456 QRBGWZLNEYHDGK-UHFFFAOYSA-N 496.597 1.186 0 40 JDAB CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)O 142117051 XTQNFOCBPUXJCS-WBTNSWJXSA-N 472.608 1.977 0 40 JDAB CCOC(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 169686998 QBSWHODZFGWCCU-ACTFIFLWSA-N 477.853 1.782 0 40 JDAB COc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 224497718 SVTNNTLEFDVVGZ-UHFFFAOYSA-N 484.596 1.690 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2cccc3cccnc23)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245237085 DYVUJWGNRDCFKB-ZADIZFFCSA-N 474.466 1.270 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc(C(=O)OC)c1 408704970 WJCJFUSQKRABJA-CYBMUJFWSA-N 492.506 1.824 0 40 JDAB COC(=O)C[C@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418671 DENCXGWHEMEOML-QGZVFWFLSA-N 484.509 1.396 0 40 JDAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O 643582477 AMUBNXQLQAXHSO-VXKWHMMOSA-N 492.576 1.376 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1OC[C@H](C)N)C(=O)O 2037879880 VQDOHZSLZPDOAY-LLXPTAGJSA-N 470.954 1.045 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)C[C@@H](C)O1 3167012 ACKCASRSYTZMTH-ZIAGYGMSSA-N 457.508 1.963 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](OCCCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4403290 HZBUORIRACTLIV-MHMIHQHRSA-N 466.483 1.719 0 40 JDAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 8594403 PIZYKAHKGPBDEX-UHFFFAOYSA-N 497.624 1.255 0 40 JDAB Cc1ccc(NC(=O)Cn2nnc(COc3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1 9256316 QRLPVSPLHGEDDL-UHFFFAOYSA-N 472.527 1.220 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9481457 OAONSRMZRURCHX-UHFFFAOYSA-N 475.505 1.768 0 40 JDAB CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1 9519780 MSFOOSAMESINIK-UHFFFAOYSA-N 455.536 1.937 0 40 JDAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9632470 GEBMXHXKMYGDGX-OAHLLOKOSA-N 452.916 1.931 0 40 JDAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)c1 13015732 WQLADZIPNQNQNE-ROUUACIJSA-N 455.511 1.551 0 40 JDAB C[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2ccccc2C1=O 13147569 BGUAWMMCUVOFJD-CYBMUJFWSA-N 477.926 1.984 0 40 JDAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498990 QSBXEUTVLOGHAS-OAQYLSRUSA-N 456.547 1.886 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O 16091151 GSLADTYYJIPPJX-JOCHJYFZSA-N 492.410 1.397 0 40 JDAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 20059899 RFAXPKBUPHOIHE-MRXNPFEDSA-N 454.531 1.025 0 40 JDAB O=C(CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1)NC[C@H]1CCCO1 20720688 ZGEKNHFCSAVDLX-QRWLVFNGSA-N 479.375 1.969 0 40 JDAB Cc1ccc2nc(COC(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)cc(=O)n2c1 22115367 LZUZJCZIGASNRM-GOSISDBHSA-N 457.508 1.817 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)c1 22798319 YUBOJNYSFKCTGW-SFHVURJKSA-N 463.556 1.700 0 40 JDAB CCOc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(c2ncnc3c2cnn3C)CC1)C(C)C 23462109 CPWJIJRBHBYFLP-HXUWFJFHSA-N 465.558 1.865 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O 24005931 WFJGRBYCFHVDOI-INIZCTEOSA-N 457.531 1.260 0 40 JDAB CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)ccc1=O 25040090 ZPZSYUYMBJOFCE-UHFFFAOYSA-N 475.390 1.624 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C(=O)N1Cc1cccs1 30278987 UNMDHFDDMYOJKG-UHFFFAOYSA-N 489.000 1.718 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1 30963417 ISLANNVSVFUNSO-YLJYHZDGSA-N 453.586 1.372 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 35343990 TUYDBAWMAASBOM-HXUWFJFHSA-N 468.466 1.048 0 40 JDAB Cc1nn(C[C@@H](C)C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c(C)c1Br 35678192 ZODSRFUGNOWACW-ONLOKYGWSA-N 459.366 1.530 0 40 JDAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)n1 44838752 RSJDIVZNNWEWOX-INIZCTEOSA-N 496.615 1.351 0 40 JDAB CC1(C)OC[C@]23[C@H](C[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)O1 118939828 ALLLSYCOTDNEKE-GJQLCGFUSA-N 478.582 1.432 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CCCN(C)S(=O)(=O)c2ccccc2)cc1 224250388 LREQWFHOYGYBKT-UHFFFAOYSA-N 483.612 1.533 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224454733 NYWMAVYGNVQYJC-UHFFFAOYSA-N 456.542 1.073 0 40 JDAB CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCCO)c1ccccc1)S(C)(=O)=O 260722722 RWJMZSCSTCDOTM-NRFANRHFSA-N 482.002 1.800 0 40 JDAB CCOc1cc(CNC[C@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCOCC1 585273461 PTKIJQNIGUSYTG-RUZDIDTESA-N 471.602 1.707 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nnnn1-c1ccccc1 8682622 XTSKUZYQCXGIJX-UHFFFAOYSA-N 467.559 1.572 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]c1=O 8719179 WNAQCEKVLJUQJR-UHFFFAOYSA-N 477.587 1.760 0 40 JDAB O=C(CN1CCc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9056226 BUKAEUCKJDEYMK-UHFFFAOYSA-N 486.594 1.545 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc2c(c1)OCCO2 9128968 DWVYRMNNSJYZQX-UHFFFAOYSA-N 475.519 1.837 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 10233461 QUXNAMHCEOWIGR-UHFFFAOYSA-N 482.497 1.282 0 40 JDAB C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 10914189 RTFRGGABSQGPHP-CYBMUJFWSA-N 458.496 1.286 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)N[C@](C)(CCc3ccccc3)C1=O)C2=O 11266060 JBZGEBQJBRVVPB-LAIYQSPOSA-N 455.515 1.462 0 40 JDAB COc1cc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC 11710774 SNNYDTSGWBDJDD-QGZVFWFLSA-N 492.550 1.953 0 40 JDAB COCCN(CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O)Cc1nnc(-c2cccs2)o1 12780993 OSAXETSEOUROLE-UHFFFAOYSA-N 476.559 1.778 0 40 JDAB O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 13150969 IGPAELNDXYXZIP-IBGZPJMESA-N 481.521 1.567 0 40 JDAB COc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 15307144 KFXCGAPFGKAPAI-UHFFFAOYSA-N 450.513 1.663 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)cc1OC 16187683 TXRFWMGBFWFYBN-UHFFFAOYSA-N 451.520 1.812 0 40 JDAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CC(=O)Nc2ccccc21 18524829 CAFPWPJROHHQFK-HNNXBMFYSA-N 475.596 1.484 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)cc1 20245355 AENWKQULQCQWQZ-UHFFFAOYSA-N 464.519 1.550 0 40 JDAB Cc1cccc(OC[C@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)O)nc3c2c(O)nc(=O)n3C)c1 20502260 HOMPIOITYIIZHA-IEBWSBKVSA-N 493.520 1.692 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1 21847802 UHXANQRPAIVOMY-UHFFFAOYSA-N 496.611 1.940 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 22797192 DQLTYSVFXKBNIU-HXUWFJFHSA-N 468.554 1.188 0 40 JDAB Cc1ccccc1N(CC(=O)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1)S(C)(=O)=O 23099043 TWAMMNPESFDYBD-UHFFFAOYSA-N 469.567 1.113 0 40 JDAB COc1ccc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1 23131338 YSBXGXZLNADLAJ-FQEVSTJZSA-N 487.578 1.888 0 40 JDAB COC(Cn1c(SCC(=O)NC(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC 32896006 ZIHDNKLJSFYZAQ-UHFFFAOYSA-N 471.605 1.431 0 40 JDAB O=C(NCCc1cc2ccc(F)cc2[nH]c1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 49597380 ZOPYKRLAWOWAMB-UHFFFAOYSA-N 459.499 1.661 0 40 JDAB CS(=O)(=O)Nc1ccccc1CNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 58244798 BXDNLIINYQFFIZ-UHFFFAOYSA-N 466.585 1.842 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccnc4Cl)c(=O)c3s2)C1 67239644 KAOISHZJCIVSPR-GFCCVEGCSA-N 475.962 1.893 0 40 JDAB Cc1cccc(S(=O)(=O)c2cnc(N3CCN(CC(=O)N4CCCCC4)CC3)nc2N)c1 71772164 BBROYQZIDWHCRA-UHFFFAOYSA-N 458.588 1.335 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1 102396203 ZJPAMLXZRBNBTL-OKILXGFUSA-N 475.552 1.197 0 40 JDAB COC(=O)c1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1Cl 224264706 WJLGYJZCNRTNQD-UHFFFAOYSA-N 476.960 1.734 0 40 JDAB COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 225730429 FRWSAVGQYKUHCY-UHFFFAOYSA-N 472.555 1.708 0 40 JDAB C[C@@]1(O)CC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)OC[C@H]1n1cnc2c(N)ncnc21 257321817 WDIZUSSQPSPIBG-HOYKHHGWSA-N 490.568 1.991 0 40 JDAB O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 408614972 KHRKJGTXZBICMW-QGZVFWFLSA-N 454.502 1.879 0 40 JDAB C[C@]1(N(CCNS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CCS(=O)(=O)C1 575424998 WOYILHIOTPGWAX-IBGZPJMESA-N 472.610 1.233 0 40 JDAB COc1ccc(CCN2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)CC2=O)cc1OC 583652755 VWZIXYSAXLJJSS-ANULTFPQSA-N 469.582 1.954 0 40 JDAB biogenic O=C(Cn1cnnn1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CC1 642058650 AEULDUWYHUEXMX-UHFFFAOYSA-N 495.974 1.173 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2ccc3c(c2)CCC3)CCCCOC[C@H](O)[C@@H]1O 643584504 BSBXPLAOAWKZOI-GNKBHMEESA-N 476.614 1.332 0 40 JDAB O=C(CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O)NC[C@]1(O)CCCN(c2ccc(F)cn2)C1 2037880135 FSXLEKPKSWOJCQ-PKTZIBPZSA-N 473.480 1.322 0 40 JDAB O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1 933773 IMINRLQRNBGFDI-GOSISDBHSA-N 451.570 1.892 0 40 JDAB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1 2330259 GOXYWLDFYQNRMR-MRXNPFEDSA-N 494.577 1.966 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(I)c2)cc1 3371049 ZQAGIGLXKAOTGT-UHFFFAOYSA-N 460.249 1.734 0 40 JDAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3477688 KEFFCQGFHVVOSI-KOSHJBKYSA-N 483.546 1.432 0 40 JDAB CCCn1c(N)c(C(=O)CSc2nc(-c3cc(Cl)ccc3OC)n[nH]2)c(=O)n(C)c1=O 3534075 YUKYPKNKJFMXKL-UHFFFAOYSA-N 464.935 1.961 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/C(=O)O)c2)cc1 3888246 XAIRLTVAUONBJX-CMDGGOBGSA-N 461.496 1.912 0 40 JDAB CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Br)cc2)n(C)c1=O 8708365 LFXNDWQLDZNJPE-UHFFFAOYSA-N 462.304 1.764 0 40 JDAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCN1C(=O)c2ccccc2C1=O 9083596 CUAGZPQTUDWAKO-QFYYESIMSA-N 487.317 1.818 0 40 JDAB CC(C)CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCS(=O)(=O)C1 9120568 VXNZFSBMDZKXOZ-SFHVURJKSA-N 486.612 1.300 0 40 JDAB CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)O 9331495 DZQKKUFHQVZFLY-YSSFQJQWSA-N 480.521 1.204 0 40 JDAB biogenic COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577316 QOZPURXTBCVPLJ-FQEVSTJZSA-N 497.520 1.186 0 40 JDAB COc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 9794800 IKHCSRPGTQXYMN-SFHVURJKSA-N 473.580 1.979 0 40 JDAB Cn1c(N)c(N2CCN(C(=O)Cc3csc(-c4ccccc4Cl)n3)CC2)c(=O)n(C)c1=O 9996264 MAIZZQBFTSAAGP-UHFFFAOYSA-N 474.974 1.334 0 40 JDAB COc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)N4CCOCC4)cc3C[C@@H]2C)cc1 10119349 AHUNMMXIOMKPGM-HNNXBMFYSA-N 452.554 1.856 0 40 JDAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 10904907 GXHJGZRVJXCFDG-UHFFFAOYSA-N 483.594 1.845 0 40 JDAB O=C(Cn1nnc(COc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14118163 DWTORELPEROZDD-UHFFFAOYSA-N 496.593 1.664 0 40 JDAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 14253335 NRGIYGMZSMSYRL-UZUQRXQVSA-N 491.516 1.948 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16291276 OZIGUEQUQJUGLN-UHFFFAOYSA-N 475.567 1.697 0 40 JDAB CC1(C)Cc2cccc(OCC(=O)NCCn3ncc4c(N5CCOCC5)ncnc43)c2O1 17242904 CABOJFNFWISKDO-UHFFFAOYSA-N 452.515 1.572 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 20611065 RQIONDPFZNNKIT-DOWOIAEBSA-N 476.533 1.498 0 40 JDAB biogenic O=C(CN1C(=O)CCOc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 24655569 MFHQWEWSMMPMAG-UHFFFAOYSA-N 461.515 1.864 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1)N1CCCC1 35421829 ROSMHSXSTQGJNB-GOSISDBHSA-N 499.033 1.178 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)C1=O 36385397 CSGXTKSFAXOLHP-RUZDIDTESA-N 478.553 1.811 0 40 JDAB COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccc3c(c2)OCO3)cc1C 36593217 SQKYLKPCFSFPJH-OXQOHEQNSA-N 453.538 1.461 0 40 JDAB COc1ccc(NC(=O)c2cnc(N3CC(=O)N(CCc4ccccc4)C(=O)C3)nc2N)cc1 71772272 MPXKRDJZGSJWFF-UHFFFAOYSA-N 460.494 1.738 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@@H](C(=O)Nc3cccc(C)n3)C2)c1 84773562 KAWVHRCNHYEERM-GOSISDBHSA-N 489.598 1.460 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC(=O)N(C)C1 96113360 LDOVCKKITLGEOK-RTBURBONSA-N 477.587 1.641 0 40 JDAB biogenic,in-vitro CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 100173759 IZSPADOKCWJBKM-HRLGVUPISA-N 450.241 1.714 0 40 JDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 101202731 VXYUJQABEFUDES-PRTQVNTJSA-N 465.575 1.953 0 40 JDAB C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C[C@@H](O)C[C@@H]3C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 106362088 ICVRXJQFTIXGAJ-RGHDFZKJSA-N 497.541 1.564 0 40 JDAB biogenic COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)o1 108026564 YUWFRKDCGXIZNA-UNOMPAQXSA-N 492.488 1.973 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222802239 MSNYZSRXPUFGSW-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB CCOC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)CCc1ccc(OCC(=O)O)cc1 248265656 DQVLQYFJILDJTF-FQEVSTJZSA-N 473.478 1.837 0 40 JDAB N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555972 HDLJPVSELXEMMM-BKMJKUGQSA-N 467.566 1.781 0 40 JDAB CC(C)c1noc(CCNS(=O)(=O)c2cc3c(cc2Br)n(C)c(=O)n3C)n1 1654034565 YUTGWZSKKJTKCP-UHFFFAOYSA-N 458.338 1.667 0 40 JDAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 3439320 SXLHVOOEIUFAIX-NRFANRHFSA-N 486.550 1.647 0 40 JDAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 8923041 GRVYMHUOYGVELX-XMMPIXPASA-N 491.508 1.249 0 40 JDAB CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 9128424 JRUJKRVVBATYPU-UHFFFAOYSA-N 455.515 1.862 0 40 JDAB COc1cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OCc1c(C)noc1C 9511194 JKOSUKOVHHTFNB-UHFFFAOYSA-N 477.495 1.847 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1 9516663 JELJPCNDBSYAJH-KBPBESRZSA-N 453.542 1.437 0 40 JDAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O 9662159 QNUCWPDGXSGIAJ-UHFFFAOYSA-N 473.507 1.772 0 40 JDAB Cc1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1 9662612 CWDNIRFUAXYJRW-OAHLLOKOSA-N 457.508 1.639 0 40 JDAB Cc1nn(CC(=O)N2CCS[C@H]2c2ccccc2F)c(C)c1S(=O)(=O)N1CCOCC1 9690175 JOPCIXUIUSDJAE-FQEVSTJZSA-N 468.576 1.934 0 40 JDAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)NCCc1c[nH]c2ccccc12 11508730 XPJHXXOEKWBUEV-UHFFFAOYSA-N 458.540 1.807 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 12467163 LNSDOBPKIVEIOA-IBGZPJMESA-N 483.550 1.989 0 40 JDAB COc1cccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c1 12520573 ABMGBFJCAOWPST-UHFFFAOYSA-N 472.567 1.852 0 40 JDAB O=C1CN(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)C2(CCCCC2)C(=O)N1 12543776 DROFAFCLIUVQPT-UHFFFAOYSA-N 466.585 1.146 0 40 JDAB CC(C)C[C@@H](C(=O)N[C@@H](C(=O)O)[C@H](C)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12876719 FRPIPAYRUDMHAV-HJLFYVSHSA-N 470.526 1.568 0 40 JDAB biogenic Cc1noc(C)c1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12909615 OTJJTZJRCQETMP-UHFFFAOYSA-N 469.498 1.618 0 40 JDAB CCCCN(C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720825 YVHWBJJZMHWCCT-CQSZACIVSA-N 455.515 1.593 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)c2cc(Br)c(OCC)c(OC)c2)c(=O)[nH]c1=O 14911633 XFXMDWHVCZVEGN-UHFFFAOYSA-N 499.362 1.992 0 40 JDAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16011550 MOPCJYUCQQXSBZ-SAQZZPNQSA-N 470.888 1.665 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 16012506 JHQOTBFVEWXQPS-SAQZZPNQSA-N 458.946 1.967 0 40 JDAB O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 17149696 UKLKZQUTKQMUOU-UHFFFAOYSA-N 461.490 1.947 0 40 JDAB Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccccc2Cl)CC1 20665472 UKPVIBGJBMABPO-UHFFFAOYSA-N 455.950 1.456 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)Cc2ccco2)cc1 24602282 YXPZGSBZILKVIL-LJQANCHMSA-N 495.623 1.110 0 40 JDAB CC(C)N1C(=O)C(=O)N(CN2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O 40149235 ZCZISKGPKJSHSC-IAGOWNOFSA-N 479.578 1.371 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3n(CC(C)C)c(=O)c4sccc4n3c2=O)C1 65305268 PXOBKFFHLBBADF-CQSZACIVSA-N 461.544 1.330 0 40 JDAB CNC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@H]3C2=O)c1 101371881 WTJWQWIBOHNIMW-JZXOWHBKSA-N 465.487 1.533 0 40 JDAB COC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]1[C@@H]1[C@@H](CCC16OCCO6)[C@H]5[C@@]2(C(=O)OC)[C@H]4[C@@H]1[C@@H]3CCC12OCCO2 104293486 UGZMQGGKOONFSC-HFFLDUTBSA-N 472.534 1.609 0 40 JDAB COC(=O)c1c(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCN(C)C2 225087997 MZGDRUMKDMWUGT-UHFFFAOYSA-N 463.537 1.977 0 40 JDAB C[C@@]1(O)CC2(CCN(C(=O)CCn3cnc4ccccc43)CC2)OC[C@H]1n1cc(F)c(O)nc1=O 257315264 VAOKEQHIKZPYEQ-AUSIDOKSSA-N 485.516 1.602 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1OC 408650938 CLCOXPZLFWSZOD-CRAIPNDOSA-N 469.494 1.618 0 40 JDAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)CCCc3cn[nH]c3)CC2)CN1 643589729 YVEHCKAWIVDAOB-LEWJYISDSA-N 470.570 1.204 0 40 JDAB CC(=O)N1CCN(C(=O)CC2CCOCC2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912943 DQANJBKCSBXPCM-VDKIKQQVSA-N 486.650 1.444 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)C[C@H](C)O1 1466138 UNVOMBNCEWWMTG-GJZGRUSLSA-N 457.508 1.719 0 40 JDAB O=C(CCCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O)NC[C@H]1CCCO1 4111135 MQHKDYRPUKXMSS-MSOLQXFVSA-N 488.610 1.859 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3[C@@H]3OC(=O)c4ccccc43)CC2)cc1 4325679 KGKMHVXMAYUBAX-NZQKXSOJSA-N 499.545 1.388 0 40 JDAB CCOC(=O)C(NC(=O)[C@@H](CO)n1c(-c2ccccc2)c(-c2ccccc2)oc1=O)C(=O)OCC 8655620 KWCOAICKQMKUGR-GOSISDBHSA-N 482.489 1.920 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)c(C)c1 8763090 GXDSRFVITSRRHC-UHFFFAOYSA-N 477.608 1.990 0 40 JDAB COc1cc(OC)cc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1 8764807 BBIPBJDAKZJPCP-FQEVSTJZSA-N 487.626 1.942 0 40 JDAB biogenic CCOC(=O)c1ccc(N2CN=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n3C2)cc1 9270407 JRKCKWCCVFCSRY-UDWIEESQSA-N 453.520 1.987 0 40 JDAB O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9456691 CMRBTOIACHSJGB-UHFFFAOYSA-N 456.480 1.655 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 9575903 XVGMTSMMDHBZHA-RUZDIDTESA-N 493.520 1.564 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2c(c1)OCO2 9743137 VOCSWABNONOLSM-UHFFFAOYSA-N 481.530 1.831 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 9764219 HJGPEYTWFSYYDX-QFIPXVFZSA-N 491.541 1.445 0 40 JDAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCc1ccc2c(c1)OCO2 10150152 JORDDGWNEFKJIY-CQSZACIVSA-N 494.497 1.437 0 40 JDAB CCc1cccc(OC[C@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 10385115 OILSVJPUANSQCQ-GOSISDBHSA-N 473.574 1.663 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1 12140205 XDMUZQQMWDHJPG-HXUWFJFHSA-N 461.540 1.173 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2Cc2cccs2)C1=O 12700935 SSQBMNJLICPBCS-LJQANCHMSA-N 457.541 1.764 0 40 JDAB Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccccc21 12730509 GMDDRQQMUQJENU-UHFFFAOYSA-N 450.467 1.151 0 40 JDAB O=C(CNC(=O)c1cccs1)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 12813736 RPJARUNHCUVEBP-UHFFFAOYSA-N 466.585 1.117 0 40 JDAB Cc1nn([C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12872450 XJPMASBKQSKYFH-NVXWUHKLSA-N 466.585 1.116 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12932622 YQLZUBBBKUGAMG-OAQYLSRUSA-N 451.479 1.886 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)c2)CC1 12993746 DHSKDJMKQFGFTP-KRWDZBQOSA-N 465.572 1.487 0 40 JDAB O=CN1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13670278 KPSMCIFBXINNFO-UHFFFAOYSA-N 463.487 1.093 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)Sc2nnnn2C[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 14128521 AZRQQZUVQDCMHZ-DOTOQJQBSA-N 496.615 1.301 0 40 JDAB CC(C)=C[C@H]1[C@@H](C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)C1(C)C 14186809 MURRWXWLZZFPGI-FPOVZHCZSA-N 462.616 1.990 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959700 HUDLJXRWAQSESW-XVIHEJCXSA-N 480.952 1.877 0 40 JDAB biogenic COc1ccc(Cl)cc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 16626197 LKKRYKMVOMQZJO-LBPRGKRZSA-N 454.936 1.894 0 40 JDAB COCCNC(=O)c1c(NC(=O)COC(=O)Cn2c(C)csc2=O)sc2c1CCCC2 19389101 RKABGPMNCKRKCV-UHFFFAOYSA-N 467.569 1.717 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1 20455176 VWMNZRMUWUHOJE-MRXNPFEDSA-N 496.611 1.953 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1 20756365 JRIUJIJAVODGTL-NRGSMNHXSA-N 462.506 1.190 0 40 JDAB biogenic CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)[C@H]1CCS(=O)(=O)C1 21284923 FLDWFQYMCIAZIZ-SFHVURJKSA-N 484.530 1.675 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)c(C)c1 22609531 OLKKEZKKRAQVRC-QHCPKHFHSA-N 481.572 1.920 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)NC(=O)NC1 24832323 BXWNLYKLKGVLAO-SECBINFHSA-N 480.326 1.333 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(S(=O)(=O)C(C)(C)C)nn3c2=O)cc1 33268176 YUHDZKOXBQANLB-UHFFFAOYSA-N 461.500 1.279 0 40 JDAB COC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 48302706 AANTYQWJEKTJIL-NRFANRHFSA-N 473.551 1.246 0 40 JDAB CCOC(=O)C1CCN([C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2CCOC)CC1 57608217 DSOYUSSLMRDWGB-FQEVSTJZSA-N 454.531 1.834 0 40 JDAB O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCN(C2CCOCC2)CC1 101373651 KUNRECWMNVRNOZ-UHFFFAOYSA-N 468.598 1.964 0 40 JDAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O 245237823 YHSKDBFTQQMSQR-PMUMKWKESA-N 491.397 1.798 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NC[C@H]2CCCO2)ccc1F 252427581 BAOFHKVPARAGNM-DLBZAZTESA-N 455.552 1.479 0 40 JDAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 408548261 FHQDZJXPTPRZFF-RUDMXATFSA-N 481.040 1.825 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3I)C(=O)[C@@H]12 408975882 ORELDGYNQDOLNM-GPINWOSQSA-N 497.241 1.557 0 40 JDAB CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CC(=O)N(C)CC1=O 643570782 RGKTZCDFCYPVQI-NRFANRHFSA-N 498.555 1.372 0 40 JDAB Cc1ncsc1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2 643574134 DUOHIVAOHSPTGA-RBUKOAKNSA-N 473.595 1.879 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(I)cc2)cc1 3371255 LWOHDOXYVQZUMN-UHFFFAOYSA-N 460.249 1.734 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c1 8703928 ZFLQMYVEONJMLF-UHFFFAOYSA-N 497.581 1.531 0 40 JDAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c(OC)c1 8782762 UIMXWPGABJEGDQ-UHFFFAOYSA-N 477.539 1.581 0 40 JDAB O=C(C[C@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9284422 PKJZFQMTRLBDKP-LJQANCHMSA-N 489.575 1.566 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccco3)CC2)cc1 9303337 XJGKHCCEFGZRKQ-HNNXBMFYSA-N 476.555 1.460 0 40 JDAB CCOC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1 9519384 BMAWEKSWJIVKLE-UHFFFAOYSA-N 455.511 1.485 0 40 JDAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1 9539754 BVEUTZLWBKHCLT-WMZOPIPTSA-N 458.964 1.846 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccs2)c1 9577776 OHFDQOCHXWEDGP-GOSISDBHSA-N 451.570 1.535 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)Sc2nnnn2C2CC2)cc1S(=O)(=O)N1CCOCC1 9745174 DIKANMPRUNVJAY-ZDUSSCGKSA-N 452.562 1.457 0 40 JDAB COCCCN(C(=O)c1ccc(OC(C)=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10030872 KOGAANPJAZBGOH-UHFFFAOYSA-N 466.494 1.776 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 12253541 FSCWLPJGFCJNCZ-UHFFFAOYSA-N 467.569 1.932 0 40 JDAB CCCn1c(CCC(=O)NC[C@@H]2COc3ccccc3O2)nc2cc(S(N)(=O)=O)ccc21 12556624 INDVMPYGYVPFHM-OAHLLOKOSA-N 458.540 1.983 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1 12599288 LTPSSEHODMNODE-VBKZILBWSA-N 453.586 1.647 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)NCc1ccc(F)cc1 12734929 HLMAOQMQMGQWHE-UHFFFAOYSA-N 470.473 1.436 0 40 JDAB Cc1cccc(N2N=C(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)CCC2=O)c1 12849932 CVTNMQSDZUZWIK-UHFFFAOYSA-N 476.580 1.877 0 40 JDAB O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 12882622 UNZNMYRTDVBSNM-ODSAXCBOSA-N 497.891 1.854 0 40 JDAB biogenic CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 12883344 LSNUOLLEUCBRTQ-OBQMCRIKSA-N 485.578 1.893 0 40 JDAB biogenic CC(C)OC(=O)C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1ccccc1 14404166 HEUFWDKDPRVEEZ-LJQANCHMSA-N 463.556 1.859 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ccc21 15091052 AFQJAGRNQZAVRZ-UHFFFAOYSA-N 499.561 1.824 0 40 JDAB COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1 19873499 MJPSIRZRJXAONJ-UHFFFAOYSA-N 482.566 1.560 0 40 JDAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 20803043 IDVLTUIAMZZJPD-JOCHJYFZSA-N 483.544 1.312 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)C1 22797953 SELXYAURWPPMHH-HDICACEKSA-N 474.009 1.981 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1 23702158 PZTMILOZRVELFP-UHFFFAOYSA-N 452.577 1.075 0 40 JDAB O=C1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)CCN1 24546314 YOWNHTLYZQXVKC-UHFFFAOYSA-N 496.511 1.788 0 40 JDAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCC2 27663054 PFEMGYOCUYSIMR-WBMJQRKESA-N 462.549 1.932 0 40 JDAB CCn1c(N2CCN(C(=O)COc3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555745 JZEMQYPXRRCKFU-UHFFFAOYSA-N 450.495 1.915 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C(=O)N1CCCC1)c1ccccc1 40146353 XRWZQIWKUAAXBY-JOCHJYFZSA-N 487.578 1.810 0 40 JDAB CN1CCN([C@H](CNS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)c2cccs2)CC1 48313105 XVUSDMNHIQCVFO-GOSISDBHSA-N 472.658 1.265 0 40 JDAB CS(=O)(=O)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 57529681 BMEACAZGMKSVMB-UHFFFAOYSA-N 455.533 1.174 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 95958419 YBIXQOILHAKOIT-RUZDIDTESA-N 464.522 1.893 0 40 JDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 101202737 VXYUJQABEFUDES-SCPDWHHUSA-N 465.575 1.953 0 40 JDAB CCN(CC)c1ccc(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1 102675294 PHSJUXAGTWHWCH-FKBYEOEOSA-N 480.514 1.830 0 40 JDAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCC(=O)OC)s1 225567411 WYGUJBDWOYKMLJ-CYBMUJFWSA-N 474.586 1.995 0 40 JDAB Cn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@@]2(C)O)n(C)c1=O 257240400 HTGQPNLXFOGRPT-WAIKUNEKSA-N 499.959 1.121 0 40 JDAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O 643562201 JPMZINMHYQUKNU-VXKWHMMOSA-N 494.592 1.574 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(Cc1cnn(C)c1)C2 1549166770 IKSZXPLKSFVMHA-QFIPXVFZSA-N 450.587 1.397 0 40 JDAB COc1ccc(C[C@@]2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(C)C2=O)c(OC)c1 2134124 IGAUSSOLVQWTTA-KLHYBKMASA-N 494.548 1.222 0 40 JDAB biogenic CCOC(=O)C1=c2s/c(=C\c3ccccc3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccccc1 2351026 SNITWOSHHLQGLM-DNKLCNGGSA-N 462.527 1.550 0 40 JDAB O=C(O)CCCC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5413911 FCAOWIOVCDBUDY-VUEDXXQZSA-N 456.455 1.190 0 40 JDAB biogenic,in-vitro CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12 6194913 ZWUOPFNLVCYAAI-OAHLLOKOSA-N 484.534 1.672 0 40 JDAB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9119709 URURDJDDHLSGFD-UHFFFAOYSA-N 470.507 1.432 0 40 JDAB CN(CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O)S(=O)(=O)c1ccc(Cl)cc1 9170094 WWEXGFZAHOMLHW-IBGZPJMESA-N 450.904 1.459 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 9493491 GBRPJURWXQINQW-JTQLQIEISA-N 462.899 1.673 0 40 JDAB COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccccc1 9508043 YEPCXAFYEZVCOR-UHFFFAOYSA-N 478.534 1.898 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1OC 9577192 JJBBXPYGVURNBX-HXUWFJFHSA-N 483.587 1.396 0 40 JDAB COc1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1S(=O)(=O)N1CCCCC1 9662299 MIHOVOKRTHWQOZ-UHFFFAOYSA-N 452.562 1.555 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 9670911 PEXYIZSXLVFSBO-UHFFFAOYSA-N 471.558 1.553 0 40 JDAB Cc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OC(C)C)cc1Br 10129049 YDXMVCGVTWFRHC-CQSZACIVSA-N 456.362 1.914 0 40 JDAB CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1OCC 12633276 MNHDZIBKJLJJSV-UHFFFAOYSA-N 491.614 1.890 0 40 JDAB CCOc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 13726477 FXQOLRZUVNUUFJ-MRXNPFEDSA-N 494.595 1.304 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 13734182 SEOKFADKIPUAOL-MRXNPFEDSA-N 481.571 1.958 0 40 JDAB COC(=O)c1cccc(-n2c(=O)c3cc4c(=O)n(-c5cccc(C(=O)OC)c5)c(=O)c4cc3c2=O)c1 13955043 OVUDVCCDOVTFKY-UHFFFAOYSA-N 484.420 1.464 0 40 JDAB O=C(CN1C(=O)N[C@H](CC(=O)N2CCOCC2)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 14020371 OKFDGHJORFCSFJ-CYBMUJFWSA-N 462.812 1.467 0 40 JDAB C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14252871 OHVZFFYWHDFZGM-HNNXBMFYSA-N 496.563 1.295 0 40 JDAB CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 15996568 UEJAQANSSCFOGH-KXBFYZLASA-N 453.561 1.127 0 40 JDAB COc1cc(CC(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)cc(OC)c1OC 16747069 HHPUXVTVYSQSAF-CYBMUJFWSA-N 478.523 1.423 0 40 JDAB O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 17125110 BNLZCBQRHMBVSL-UHFFFAOYSA-N 453.467 1.952 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nc(CN2CCOCC2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 22405929 ZBTDQHTXMWHBNE-IRXDYDNUSA-N 478.640 1.978 0 40 JDAB CCn1ncc(CN2CCN(C(=O)c3ccn(Cn4nnc(-c5ccccc5)n4)n3)CC2)c1C 22568060 NQMBYPHMLIEOSX-UHFFFAOYSA-N 460.546 1.525 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(Cc3ccc4c(c3)CCO4)CC1)C2=O 22798781 SDECVUUJVPYCRO-UHFFFAOYSA-N 455.559 1.271 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](C(C)C)N3CCOCC3)CC2)cc1 26302219 JGQXPRWIMFVCKG-FQEVSTJZSA-N 454.593 1.068 0 40 JDAB CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1ccccn1 32124167 SDEUCAKTBXVWOZ-NYHFZMIOSA-N 467.526 1.656 0 40 JDAB biogenic COc1cc(C(=O)NCCn2ncc3c(N4C[C@H](C)O[C@H](C)C4)ncnc32)cc(OC)c1OC 35590450 JOWUQKNFWBOWCT-GASCZTMLSA-N 470.530 1.896 0 40 JDAB O=C(CSCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 35686422 AEWMAIQYMDMGMC-UHFFFAOYSA-N 476.555 1.829 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc(-c4ccccn4)[nH]c3=O)CC2)c(C)c1 40152770 WFICCWKLIGEAEL-UHFFFAOYSA-N 481.578 1.833 0 40 JDAB O=C(CNC(=O)c1ccc2c(c1)OCO2)OCC(=O)N1CCN(Cc2ccccc2F)CC1 45868108 JTDHMHJTAQNSQD-UHFFFAOYSA-N 457.458 1.172 0 40 JDAB CCOC(=O)C1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2CCOC)CC1 57608224 DSOYUSSLMRDWGB-HXUWFJFHSA-N 454.531 1.834 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286764 ZPEMEPWNWUGKPP-JOCHJYFZSA-N 496.568 1.877 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN(C(=O)c4ccoc4)CC3)cc21 77099763 KFQOXRVEXZZYRE-UHFFFAOYSA-N 488.566 1.599 0 40 JDAB CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1 77312945 KIZPMKLPMDPLQT-JUHHHSNRSA-N 491.606 1.831 0 40 JDAB in-vitro C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 85481089 ZJYZOWMDMWQJIV-WWLGJQRMSA-N 468.587 1.667 0 40 JDAB in-vitro CN([C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1)S(C)(=O)=O 224466357 KWXVUEXKSGSMQE-LJQANCHMSA-N 451.570 1.152 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 224484543 DTKDOLVBSVTZDD-UHFFFAOYSA-N 463.556 1.893 0 40 JDAB CS(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1F 225808437 PMUSFUIPDGNWHY-UHFFFAOYSA-N 469.560 1.120 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 408664254 ZAORVVRDUHCREH-QGZVFWFLSA-N 452.467 1.629 0 40 JDAB COc1cc2nc(C)n(CC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)c2cc1OC 524729405 SEUIEWDKKBWDQK-MSOLQXFVSA-N 493.564 1.119 0 40 JDAB biogenic O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccc(F)cc1 2192527 MSGLVIZXBZHAOZ-LJQANCHMSA-N 466.322 1.944 0 40 JDAB CC(C)NC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 4277917 WLSLVJBXTWTVND-ZWKOTPCHSA-N 452.600 1.149 0 40 JDAB biogenic,in-vitro Cc1ccc(N2C(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C(=O)[C@H]2C)cc1 9254392 NWYPRQOKTUWRDD-GOSISDBHSA-N 470.551 1.685 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)CC1 9764226 IVILMWFLZIQVPU-HXUWFJFHSA-N 481.933 1.700 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc(Br)cc2)cc1 10042443 YPKHTEBGLJXVKW-UHFFFAOYSA-N 455.330 1.895 0 40 JDAB C[C@H]1CN(Cc2csc(NC(=O)CCNC3=NS(=O)(=O)c4ccccc43)n2)C[C@@H](C)O1 12733747 IKTXXUBFKHFQBE-OKILXGFUSA-N 463.585 1.820 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1C(N)=O 12777017 RATDAXINYWRSGH-UHFFFAOYSA-N 472.489 1.860 0 40 JDAB O=C(CN1CCCCCC1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12933781 PABCPQHUIODTPK-UHFFFAOYSA-N 458.378 1.685 0 40 JDAB CC(C)(C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 13573328 VEPWKNYQCGCHHZ-CFEDGUPZSA-N 463.332 1.234 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1 16047228 IWGQCJMJULZCNE-APWZRJJASA-N 460.556 1.303 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)ccc21 19353114 UKOPLCWWIQXNLN-UHFFFAOYSA-N 489.481 1.781 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 20031670 KOAQASNGKMJZJR-UHFFFAOYSA-N 479.624 1.962 0 40 JDAB CCN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22025954 ANOSKPFCKGYJBE-UHFFFAOYSA-N 478.505 1.726 0 40 JDAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)n(Cc2ccccc2)n1 23042465 PETYMEDKILAIBJ-UHFFFAOYSA-N 453.524 1.613 0 40 JDAB CCOC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C1 23056075 CORFGQXBYILIEK-INIZCTEOSA-N 469.560 1.405 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C1=O 23881530 VFFLQDWRCKNLCS-WZONZLPQSA-N 486.550 1.646 0 40 JDAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 24598536 UTPNWSQBZNDHHL-UHFFFAOYSA-N 458.540 1.135 0 40 JDAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C 24777641 SGIZWIJSHSOBIX-UHFFFAOYSA-N 475.600 1.924 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C)CC1 32858038 FYYQDCAPXZDQPH-UHFFFAOYSA-N 496.640 1.697 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 38753285 WSOHFNJXDQDFLA-LJQANCHMSA-N 467.569 1.883 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(C)ccc2OC)CC(=O)N3)CC1 38828314 GZLHXWCLLPIIFP-HNNXBMFYSA-N 483.525 1.931 0 40 JDAB COc1ccc(OC)c(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)c1 40478070 WOENMEWEXHEKMN-UHFFFAOYSA-N 456.409 1.970 0 40 JDAB COCCCn1c(=O)c2ccccc2n(CC(=O)NCCc2ccc(OC)c(OC)c2)c1=O 44840921 PYGADELWYYFRPG-UHFFFAOYSA-N 455.511 1.576 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(OC)c(OC)c2)c(=O)n1CC(=O)c1ccccc1 96759376 XTNUARULRLCZER-MGAWAESESA-N 453.516 1.982 0 40 JDAB CCC(COC(=O)CCN1C[C@H]1C)(COC(=O)CCN1C[C@H]1C)COC(=O)CCN1C[C@H]1C 100051104 YKEGOEUSKXVSPN-UAZPSIDESA-N 467.607 1.295 0 40 JDAB in-vitro CCOC(=O)C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)CC1 103024504 WLTWHPDJANMQMI-HMSHQKHKSA-N 454.479 1.503 0 40 JDAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1 260731284 DVBGEVAQHCDZKG-DENIHFKCSA-N 471.579 1.811 0 40 JDAB CNc1ncc(CN2CCC3(CCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)cn1 643576028 DZVUSSHYIONVLJ-CTNGQTDRSA-N 474.650 2.337 0 40 JDAB CN(C[C@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037880204 QJIPEIDHUKTHPF-DNQXCXABSA-N 487.507 1.665 0 40 JDAB NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 3263785 OUVMPCJERWSMEI-UHFFFAOYSA-N 451.574 1.659 0 40 JDAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)N[C@H]1CCS(=O)(=O)C1 8720478 SWBRZEAHKJZPRD-INIZCTEOSA-N 467.592 1.788 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2)c1 8776049 PRCUKYJOUXNTPK-GOSISDBHSA-N 495.575 1.873 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1F)c(=O)n2Cc1ccccc1 9562768 XTQYDNCZVDWXNL-UHFFFAOYSA-N 466.469 1.937 0 40 JDAB C[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9638307 ASDJHKIBKYAHHG-HNNXBMFYSA-N 463.512 1.092 0 40 JDAB Cc1nn(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c(C)c1S(=O)(=O)N1CCOCC1 9690159 ZVOYQZKTPSRWCZ-UHFFFAOYSA-N 461.544 1.286 0 40 JDAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)NC(=O)Nc1ccc2c(c1)OCO2 9711987 UPDFISMJONWUTM-HXUWFJFHSA-N 468.466 1.190 0 40 JDAB CC(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)CC1 9986500 MCVYPPLMIWSSJM-UHFFFAOYSA-N 493.504 1.846 0 40 JDAB COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 12371761 CDFZLKRYFQEOHV-UHFFFAOYSA-N 467.569 1.884 0 40 JDAB CN1CCN(c2ccc(Cl)cc2NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 12639777 SXZARQJZEAMRAK-OAHLLOKOSA-N 467.979 1.196 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)COc4ccccc43)cc2)C[C@@H](C)O1 13030114 NSIWDGJFTMHCFH-IYBDPMFKSA-N 459.524 1.849 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccnn2Cc2ccc(Cl)cc2)n(C)c1=O 15641475 PFONDLJFFKZHNR-UHFFFAOYSA-N 455.906 1.751 0 40 JDAB CS(=O)(=O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)cc1 15674013 NGNYWOKWKJGKPV-APWZRJJASA-N 495.554 1.894 0 40 JDAB biogenic,in-vitro COCCn1c(SCC(=O)NC2CC2)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 20227788 VDGAUISHSZIVQK-MRXNPFEDSA-N 479.628 1.864 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1C 21331024 OBODJMMAJMKDOZ-GOSISDBHSA-N 475.567 1.885 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 21391232 MGGYQFTTZFRBJG-UHFFFAOYSA-N 473.599 1.426 0 40 JDAB CC(C)(C)OC(=O)NCCCCCC(=O)NCCCC[C@H](C(=O)O)N(CC(=O)O)CC(=O)O 22052501 LBCVPQNRDSBAQA-OAHLLOKOSA-N 475.539 1.282 0 40 JDAB in-vitro COCCN(C(=O)CSc1nnc(CSC)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 29917151 NELJVRQQPDCVCD-UHFFFAOYSA-N 492.583 1.185 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C 32776109 PBPQJNFJMVQFSY-LZWOXQAQSA-N 467.544 1.649 0 40 JDAB COc1cc2ncn(CCCC(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)c(=O)c2cc1OC 32847933 MVGZXJVRLZLEIH-LJQANCHMSA-N 450.495 1.633 0 40 JDAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 32991048 DDVXYNMLTQQLFN-SFHVURJKSA-N 459.524 1.941 0 40 JDAB COCCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1 35286650 NBFVBTHCTBRDDB-UHFFFAOYSA-N 499.593 1.795 0 40 JDAB Cc1cc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)on1 36393404 JBISVKAMWZLRMJ-UHFFFAOYSA-N 451.483 1.903 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NCc1ccc2c(c1)OCO2 36451000 VNEOKTMCGXMFLV-UHFFFAOYSA-N 471.579 1.917 0 40 JDAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 48513911 MUGMAIGPBNEGLY-UHFFFAOYSA-N 469.479 1.933 0 40 JDAB CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 62459688 JPVDSMYVIWDHGF-KRWDZBQOSA-N 488.676 1.987 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1 224632098 IRGHYGJUNBKCSR-GOSISDBHSA-N 495.623 1.691 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1 225428696 LDLYQBUTELKVSS-UHFFFAOYSA-N 488.569 1.085 0 40 JDAB CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCCC4)C[C@H]3C(=O)NC[C@H]1O2 253405630 STNMADXCQDUFAY-FEVSWUGISA-N 498.624 1.707 0 40 JDAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CNS(C)(=O)=O)CC[C@@H]1Oc1ccccc1 257290460 QDASJSJNZBHNGC-UNMCSNQZSA-N 473.595 1.880 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 408606261 OJZFPNZWCYCUHB-UHFFFAOYSA-N 482.511 1.433 0 40 JDAB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(OC)c(OC)c2)C1 408652146 FKXDRRGRENLWSJ-OAHLLOKOSA-N 471.466 1.388 0 40 JDAB COCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)NCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)C1 514351137 FUEYIFCHZDWHJZ-UIFIKXQLSA-N 460.575 1.668 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)CC1 585282999 OEZPSOYSCXNJBT-UWJYYQICSA-N 462.465 1.264 0 40 JDAB CC(C)[C@@H]1NC(=O)CC[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643569103 LMTRIQYCMZLSIQ-RXVVDRJESA-N 458.559 1.083 0 40 JDAB CS(=O)(=O)CCC(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555751 GTKUSRCMXZRJMF-NZQKXSOJSA-N 457.552 1.240 0 40 JDAB CC(=O)N1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@](O)(COc2ccccc2)C1 2037931670 FNTLCPPMRWRAAQ-MHZLTWQESA-N 483.609 1.872 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N(C)CC(=O)O)CC2)C(C)C)cc1 2111300 SQJAIRYPUJNCHY-IBGZPJMESA-N 453.561 1.080 0 40 JDAB biogenic COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 6232687 HLPHYGWNSYKHTM-IPLXSBJHSA-N 450.488 1.537 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9576902 FGJIBVPDUNATMC-HXUWFJFHSA-N 479.530 1.047 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2)cc1C 9577392 BWJWVUONGFPXKG-HXUWFJFHSA-N 461.540 1.173 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)ccc21 9585514 BDMOKTYSJQJLHK-QHCPKHFHSA-N 485.518 1.777 0 40 JDAB CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 9662816 LOBXVBRSRCQPNU-UHFFFAOYSA-N 475.523 1.770 0 40 JDAB Cc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)o1 9945352 UEZFRZWYFSENKZ-UHFFFAOYSA-N 492.598 1.516 0 40 JDAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(C)c1=O 9955745 IDSBRAHJVKTFRA-AWEZNQCLSA-N 473.917 1.612 0 40 JDAB COCCCNC(=O)CSC(Nc1ccc(OC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974287 IMJXJMIKMZUUIM-UHFFFAOYSA-N 450.517 1.255 0 40 JDAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1 12139978 QGUCOVLTRVXWDP-UHFFFAOYSA-N 461.496 1.106 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(F)ccc2F)cc1 12140257 IPIPQNKKVLCTET-IBGZPJMESA-N 483.493 1.143 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)c1C 12692641 YPOCQKOBJREFOX-IQGLISFBSA-N 469.586 1.887 0 40 JDAB C[C@@H](O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)O 12759031 LPMMFLLUYCTOOZ-OTYXRUKQSA-N 472.869 1.710 0 40 JDAB COc1cc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1 12973349 ZOQQCUATXVEBPM-OAHLLOKOSA-N 477.539 1.071 0 40 JDAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NN1C(=O)NC2(CCCCC2)C1=O 12978204 ZKYDVLQANAIAQP-UHFFFAOYSA-N 471.514 1.352 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(c2ccccn2)CC1 14123323 RYRPUFINBIWNOT-IBGZPJMESA-N 460.604 1.035 0 40 JDAB O=C(Cn1cc(Br)ccc1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14736237 OAYZMXKWUVUANK-UHFFFAOYSA-N 456.318 1.270 0 40 JDAB C[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2 15186644 WSKZORSQIIADAG-OAHLLOKOSA-N 476.507 1.470 0 40 JDAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 15306976 NWRCJYUEXZZXDP-IBGZPJMESA-N 475.615 1.429 0 40 JDAB O=S(=O)(NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 17179108 YAANXBMIKRDFOZ-UHFFFAOYSA-N 458.005 1.766 0 40 JDAB COc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 17207276 SWUCQQUEQBYTOQ-UHFFFAOYSA-N 458.521 1.611 0 40 JDAB COC(=O)[C@H](CC[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 17430277 WCLYVNPYCVTHFL-HDICACEKSA-N 464.430 1.442 0 40 JDAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1 19934536 YZZZHRBLJCTMNE-UHFFFAOYSA-N 482.588 1.043 0 40 JDAB COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1OC 20237204 IJNVLYZLFFDIJT-UHFFFAOYSA-N 474.539 1.906 0 40 JDAB Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2cccc(Br)c2)n(C)c1=O 20333053 QADZJTSXBMQOAS-UHFFFAOYSA-N 491.390 1.379 0 40 JDAB COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(C)CC2)cc1OC 22784925 VQDKGVXWIPNKQB-VGOFRKELSA-N 474.627 1.917 0 40 JDAB COc1cc(C(=O)N2CCN(c3ccccc3O)CC2)ccc1OCC(=O)N1CCOCC1 33002134 OKEJNXXIPOETAP-UHFFFAOYSA-N 455.511 1.601 0 40 JDAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCCc3ccccc3)nc12 48988813 WOVSRLAXALTBRM-SFHVURJKSA-N 490.564 1.475 0 40 JDAB CCOCCCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 49400581 DVXVAVYFEJRAIM-UHFFFAOYSA-N 469.995 1.741 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1 222639495 CBSTTWZKRUVUOE-FQEVSTJZSA-N 460.508 1.817 0 40 JDAB C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222818530 SDLHDWDXDZCDEJ-HNNXBMFYSA-N 452.964 1.660 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1 225523140 CUVIHRHWGLEMPK-HXUWFJFHSA-N 491.635 1.929 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1 225879399 UBQBLGHNMYPKED-GFCCVEGCSA-N 486.597 1.851 0 40 JDAB CC(C)CC(=O)N1CCCN(C(=O)CCn2cnc3c(cnn3C)c2=O)CCNCc2ccccc21 643557779 YSJCRNRLWMNNEI-UHFFFAOYSA-N 493.612 1.921 0 40 JDAB CCCCCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)COC)C[C@@H]1CC(C)C 643586338 JCWUPRVDYNFTCH-IYXIZZNPSA-N 488.666 1.832 0 40 JDAB Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 1653556468 CTOIOLCPFDSQAR-GFCCVEGCSA-N 454.350 1.729 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 4388418 HQJYBEJZCHGQLI-JOCHJYFZSA-N 463.542 1.503 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 8755266 HKZHPADEXXYAKW-JOCHJYFZSA-N 474.539 1.660 0 40 JDAB COC(=O)[C@H](CCSC)NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 9012829 QSOLLZGAMMLLOD-LPHOPBHVSA-N 499.655 1.311 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1 9764145 MJQFPSAGAQGBJS-QFIPXVFZSA-N 473.551 1.306 0 40 JDAB CCc1nnc(NS(=O)(=O)c2ccc(-n3c(C)cn4c5c(=O)[nH]c(=O)n(C)c5nc34)cc2)s1 9829533 CZTPDOMGAWMMML-UHFFFAOYSA-N 486.539 1.188 0 40 JDAB Cc1cccc(Cn2c(=O)c3c(nc4n(-c5ccc(S(N)(=O)=O)cc5)c(C)cn34)n(C)c2=O)c1 10233457 IBFNBJLMFKPTSE-UHFFFAOYSA-N 478.534 1.451 0 40 JDAB COc1ccc(OC[C@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 10385341 KVGMMMQXSDURIU-OAHLLOKOSA-N 461.519 1.099 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 10774400 QGSTUOUOJLSFSG-INIZCTEOSA-N 472.567 1.733 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O 12727254 UZWPHDLXRPAAKK-UHFFFAOYSA-N 456.330 1.784 0 40 JDAB CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12904633 WZRDSWKVEASUSU-UHFFFAOYSA-N 494.504 1.742 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F 13038549 PRZIFOFFDSLUKG-UHFFFAOYSA-N 470.473 1.165 0 40 JDAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(F)cc1 13108850 ACBOQQKAEAEQSJ-JXFKEZNVSA-N 457.502 1.870 0 40 JDAB O=C(CSc1ncnn1CC(=O)NCc1ccc(C(=O)O)cc1)NCc1ccc(C(=O)O)cc1 19141814 QUTMOLFHDJXPBY-UHFFFAOYSA-N 483.506 1.399 0 40 JDAB CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 20676787 AENZXGQRGRFSPA-DEOSSOPVSA-N 477.609 1.722 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC 20746033 DMMLOZRAUKPFGD-SFHVURJKSA-N 493.564 1.263 0 40 JDAB CCOC(=O)c1nnsc1NC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 32832568 ZUTTXCSUXVXCDQ-UHFFFAOYSA-N 466.541 1.957 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc4c(c2)OCO4)CC(=O)N3)CC1 38828226 GTGQYTJSQVFRJK-AWEZNQCLSA-N 483.481 1.343 0 40 JDAB COc1cc(NC(=O)C2CC2)c(C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)cc1OC 40024179 WIDIXFQHFSWDJS-UHFFFAOYSA-N 468.510 1.953 0 40 JDAB CCOC(=O)Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)n(C)c(=O)n2C 57122067 QAIKJNBCDPPHML-UHFFFAOYSA-N 488.976 1.281 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(=O)N(C)Cc1cccnc1 58278164 UJZIUXPZJHOYLE-LJQANCHMSA-N 464.613 1.565 0 40 JDAB CCOc1ccc(C(=O)N[C@@H](C(=O)N[C@@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)C(C)C)cc1 69971912 DMUJYMAIJZHWSZ-WOJBJXKFSA-N 454.527 1.821 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1N1C(=O)CCC1=O 224009813 RDQDFNPYXUDQBS-UHFFFAOYSA-N 458.540 1.901 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225206537 AAHFMAXPOQGIBZ-INIZCTEOSA-N 450.536 1.602 0 40 JDAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1ccc(O)nc1=O 257238506 HLHNUPHEJMQCKL-ZAZYSFHNSA-N 450.539 1.951 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCCCN1CCOCC1 408594761 QQPIKRGCBDNDNB-UHFFFAOYSA-N 459.568 1.655 0 40 JDAB 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1.360 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O 9914426 KJDMOUYUMZPXDM-NRFANRHFSA-N 492.579 1.729 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 10220115 UWSDGIKCKVICSE-UHFFFAOYSA-N 463.600 1.962 0 40 JDAB COC(=O)N1CCc2c(sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c2C(N)=O)C1 12361161 ZJKYUUNZXQWGSK-UHFFFAOYSA-N 456.480 1.877 0 40 JDAB CCCOc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1 13039716 BEDNDPYMKGWUDO-UHFFFAOYSA-N 454.512 1.985 0 40 JDAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 13133927 LMCVMVHAMSVNFT-UHFFFAOYSA-N 454.888 1.962 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14242759 NYGZGYOASXIMOL-UHFFFAOYSA-N 496.406 1.649 0 40 JDAB CCCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14246745 YHNWVCDOXVFCDF-UHFFFAOYSA-N 485.566 1.474 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C1 15513378 ODGQGJAHIQKCKE-MRXNPFEDSA-N 479.555 1.571 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968230 XZVNHJQQBSYOER-CPVJYWEUSA-N 490.516 1.164 0 40 JDAB biogenic COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244891 GWCPFEOMGXDAII-UHFFFAOYSA-N 462.572 1.931 0 40 JDAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 20731337 YVRSBIIDBLHHKE-CXAGYDPISA-N 456.362 1.861 0 40 JDAB COc1ccc(N(CCC(N)=O)C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)cc1 21762006 VAWHBGPQNXLTBX-QFIPXVFZSA-N 460.437 1.649 0 40 JDAB COc1cccc2cc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)oc12 22659759 DNQONPORDPFFPM-UHFFFAOYSA-N 458.492 1.753 0 40 JDAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(CC(=O)NC4CC4)CC3)cc2)C1 22791271 CRGBELRKYUMTIG-KDURUIRLSA-N 491.658 1.188 0 40 JDAB COCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1 22927188 CDHMEFHJXQMKFS-SFHVURJKSA-N 475.640 1.868 0 40 JDAB CC[C@@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 34896557 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COc1ccc(Cl)cc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccccc1 408601456 AAOOTMNFLOTINZ-UHFFFAOYSA-N 467.975 1.992 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc(C(=O)OC)c1 408630881 XNKCDGKSQZPYLH-UHFFFAOYSA-N 450.469 1.673 0 40 JDAB COC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(OC)c(OC)cc2F)cc1 501997352 CWFGFDPBHHQNOP-LBPRGKRZSA-N 462.521 1.957 0 40 JDAB C[C@@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)CC1 510199469 MWBKLUKBSWNOII-AVRDEDQJSA-N 472.586 1.774 0 40 JDAB O=S1(=O)C[C@@H](O)[C@@H](N(CCNC(=S)Nc2ccccc2)C(=S)Nc2ccccc2)C1 575420895 KTKRDKIICPVIJP-ZWKOTPCHSA-N 464.638 1.830 0 40 JDAB C[C@@]1(N(CCN)S(=O)(=O)c2cc(Br)ccc2Br)CCS(=O)(=O)C1 575420949 FSOAMOOCKZSSBB-CYBMUJFWSA-N 490.239 1.738 0 40 JDAB COC(=O)c1cccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1 1361318 MUBGRTDGZKLXBT-UHFFFAOYSA-N 457.512 1.917 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C 3448691 KLOTVTKVUOSCHS-MUBLQREKSA-N 460.940 1.243 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8995080 BKCXKVIOKJYJDK-HSZRJFAPSA-N 472.542 1.788 0 40 JDAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1ccc2c(c1)OCCO2 9222502 FFJISJGDTANEGR-HNNXBMFYSA-N 489.550 1.597 0 40 JDAB Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 9471327 GGKUYWFVSQVMPH-UHFFFAOYSA-N 465.341 1.491 0 40 JDAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NCc1ccc2c(c1)OCO2 9662525 OYBOKWYKRLYNCA-HNNXBMFYSA-N 454.435 1.399 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764241 RGNPICUKLLBPDA-FQEVSTJZSA-N 463.943 1.561 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)cc1 9807033 YGPMMUZFDYCABR-INIZCTEOSA-N 451.570 1.385 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)CC2)cc1 10288060 MJLLVSLVKKAXPL-UHFFFAOYSA-N 469.560 1.433 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3c(C)nc4ncnn4c3C)CC2)cc1 10569003 HEILHEOBVUQKDT-UHFFFAOYSA-N 456.572 1.952 0 40 JDAB O=C(Cc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12886500 IACBLCGMNXIKCI-UHFFFAOYSA-N 469.485 1.897 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)c1cccc(NC(=O)CCC(=O)N[C@H](C)C(=O)NCCC)c1 12979631 SAXROKQZIVITML-CVEARBPZSA-N 461.563 1.081 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)NC(=O)N[C@@H]1CC 13069639 KXHLLFFCUGUEQN-CYBMUJFWSA-N 490.504 1.319 0 40 JDAB COCCNC(=O)CSc1ccccc1C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 13134598 LYHXZJNFJPLVRQ-AWEZNQCLSA-N 451.570 1.680 0 40 JDAB COCCCN(C(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14620452 DDSAJJORDLLPEQ-SFHVURJKSA-N 485.585 1.814 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 19796810 SHCHKQFMZDCNTG-UHFFFAOYSA-N 479.580 1.268 0 40 JDAB COc1cccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)c1 20410441 ACASYHWEXCXODG-GOSISDBHSA-N 453.451 1.555 0 40 JDAB biogenic O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(Cl)c1 20803175 AEJQGBSDKBLMIM-NRFANRHFSA-N 487.963 1.957 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 22928274 OSIGTTDLVGIISD-OAQYLSRUSA-N 471.579 1.753 0 40 JDAB Cc1noc(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 23125215 ASLWTOVFUNOQPM-UHFFFAOYSA-N 478.571 1.720 0 40 JDAB CN(CC(=O)Nc1nc(CN2CCOCC2)cs1)S(=O)(=O)c1ccc2c(c1)OCCCO2 23188575 QLYRGIVKNHRILS-UHFFFAOYSA-N 482.584 1.396 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCC(=O)N1CCN(C(C)=O)CC1 23761523 KFPXFOUTKWPFQX-UHFFFAOYSA-N 494.614 1.669 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 24072953 OGKOCHZSOGKKAN-SFHVURJKSA-N 480.612 1.572 0 40 JDAB CCc1nc(N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c2c(n1)c(C)nn2C 28557595 LVIBJXVEDSRSSK-UHFFFAOYSA-N 460.560 1.762 0 40 JDAB Cc1cc(=O)n2nc(COC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc2n1 32776064 ZIGSROKYXCKLIK-UHFFFAOYSA-N 466.516 1.743 0 40 JDAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 35414129 QHHBBCFQQGRLRY-MRXNPFEDSA-N 489.550 1.198 0 40 JDAB CNC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1OC 38757136 VRHUYCJQIRDSBI-UHFFFAOYSA-N 483.568 1.649 0 40 JDAB CCN(CC)Cc1ccc(C(=O)N2CCC[C@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)o1 57730150 ZYAUSTYBFQLIDL-HNNXBMFYSA-N 460.560 1.982 0 40 JDAB NC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCCC2 102122237 DRYTYNPRCIBBKM-NXKWAJLKSA-N 457.508 1.015 0 40 JDAB C[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@H](C)CN31 145855526 ZSWMIFNWDQEXDT-PIAUOXEZSA-N 487.444 1.203 0 40 JDAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(C)(=O)=O)C4)ccc21 257230089 GATVGTAQCSXDJS-UHFFFAOYSA-N 477.631 1.732 0 40 JDAB C[C@H](Oc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)C(=O)NC1CCCCC1 408611955 XNVCBMAMLPGQSW-SFHVURJKSA-N 453.605 1.903 0 40 JDAB Cc1ccc(CCCC(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1 2037977798 KDAZBRXOIHAUAF-RPHTVSPISA-N 457.527 1.856 0 40 JDAB CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1 3006954 YKSGASWWPYIYBU-UHFFFAOYSA-N 464.569 1.108 0 40 JDAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NC[C@@H]1CCCO1 6551813 ISAJEGOVYUQJIU-HNNXBMFYSA-N 460.512 1.919 0 40 JDAB CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3c4c(c(=O)oc3c2)CCC4)[C@@H]1OC(C)=O 8952705 RJBASIZMRLVZKT-SRUXOGRHSA-N 460.435 1.812 0 40 JDAB biogenic CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 9169017 LJGGWBNMRBTOLK-QHCPKHFHSA-N 454.483 1.430 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1 9257455 QUIQBYJLTNNFCY-HNNXBMFYSA-N 450.586 1.879 0 40 JDAB Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)Cc2ccc(Cl)cc2)cc(=O)n(C)c1=O 9410144 JPWARPQMVNFOFQ-HXUWFJFHSA-N 468.941 1.324 0 40 JDAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 9460235 ACSFQRDEPWWZGH-KRWDZBQOSA-N 456.630 1.869 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc(C(=O)NC)c1C 10913639 OCTZBURRZOQNPO-UHFFFAOYSA-N 486.506 1.554 0 40 JDAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 11284099 WHIVEJBKCDTTFN-CQSZACIVSA-N 477.514 1.896 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c1 11906341 QBYPDCOMNDBGDP-UHFFFAOYSA-N 454.482 1.349 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12683883 FDJRFBMRNADSFY-QFIPXVFZSA-N 484.622 1.690 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)[C@H]1CCS(=O)(=O)C1 12746594 XJFVITPLUPJXSL-BEFAXECRSA-N 468.547 1.645 0 40 JDAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12782685 QPVVKWLOLPHQHJ-MRXNPFEDSA-N 487.607 1.805 0 40 JDAB CCOC(=O)C1=C(COC(=O)Cn2nc(-c3ccccc3)oc2=O)NC(=O)N[C@H]1c1ccc(C)o1 12792701 MIZOSGFGLATGHS-IBGZPJMESA-N 482.449 1.819 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)[nH]c1=O 14075714 RVIZATWBHQRTSR-UHFFFAOYSA-N 469.589 1.044 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010104 LFVQUYLHZNMUQF-UJAPCULTSA-N 464.497 1.629 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)CC1 19821435 ZHILWYIOTNSDQX-ZDUSSCGKSA-N 475.452 1.892 0 40 JDAB C[C@@H](On1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)C(=O)Nc1ccc(F)c(F)c1F 21192845 HMVBAXQCSDFXMN-LLVKDONJSA-N 485.444 1.325 0 40 JDAB CCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 22358818 RTSOMRLREMOWLY-MRXNPFEDSA-N 464.613 1.590 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c1=O 22610836 WRMGIPGUNWQQJZ-UHFFFAOYSA-N 454.552 1.180 0 40 JDAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCN(C)CC3)c(=O)[nH]c12 22928272 VLZDJSJLEWUPOK-HSZRJFAPSA-N 473.537 1.937 0 40 JDAB O=C(NC[C@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 28881131 XEHWZWIKKPOWTC-AWEZNQCLSA-N 452.916 1.931 0 40 JDAB C[C@@H](OC(=O)c1ccccc1CN1C(=O)CNC1=O)C(=O)N1CCN(Cc2ccccc2)CC1 32893210 FLIKXWBCPOODJP-GOSISDBHSA-N 464.522 1.628 0 40 JDAB COC(=O)c1ccc(NC(=O)Cn2nc3ccc(S(=O)(=O)c4ccccc4)nn3c2=O)cc1 33268158 DHIZAZUFVKDYRR-UHFFFAOYSA-N 467.463 1.149 0 40 JDAB COC(=O)[C@H](NC(=O)CNS(=O)(=O)c1ccc(OC)cc1)C12CC3CC(CC(C3)C1)C2 48252195 CWRPGFLNEDKDGR-KNBKFLTOSA-N 450.557 1.848 0 40 JDAB COc1ccc(C2(C(=O)N3CCC[C@H](c4c(S(C)(=O)=O)cnc5ncnn45)C3)CC2)cc1 57730224 VRIBBEOBKSWGLK-HNNXBMFYSA-N 455.540 1.974 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 71892559 PHNHLYUFANMYHZ-LEWJYISDSA-N 483.656 1.171 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 95956103 CRXYYFKJVGWFDU-UHFFFAOYSA-N 483.638 1.906 0 40 JDAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)N3CCN(C)CC3)n2C)cc1 197712315 RYIMIZNVMJIVFP-INIZCTEOSA-N 460.604 1.327 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222475062 HNOZOSHNDZYQSE-KRWDZBQOSA-N 464.563 1.910 0 40 JDAB COc1cccc(N([C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224252892 JKDSMKLIPNCZLI-INIZCTEOSA-N 499.611 1.295 0 40 JDAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575425912 IXZBSANEBKYMNQ-OAHLLOKOSA-N 467.009 1.948 0 40 JDAB Cn1nccc1CCC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585285854 UNQJRTJUIUNRRA-XMMPIXPASA-N 474.533 1.417 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1OCCNC(C)C)C(=O)O 2037879938 YDYXGDIVKSNCBQ-VHFSOBRXSA-N 499.008 1.696 0 40 JDAB CC(=O)N1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)C2)CC1 2037921677 CUAMBEGFKBIVDP-VWLOTQADSA-N 458.603 1.179 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4c(Cl)cnn4C)[C@@H]3SC2)s1 2807911 ICNVDZSUZUOYKK-OTYXRUKQSA-N 486.988 1.378 0 40 JDAB CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)s1 8707645 DEPOVKHLXUGQSF-UHFFFAOYSA-N 499.640 1.760 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)C2=O 9466322 BPKKLJOUDBYVPO-UHFFFAOYSA-N 489.019 1.735 0 40 JDAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9711805 OTKGMNFJWRVASB-UHFFFAOYSA-N 470.507 1.231 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)sc2c1CC[C@H](C)C2 10044892 INJSVORYYCCKIC-XOVSCCBYSA-N 489.550 1.642 0 40 JDAB Cn1c(=O)c2c(nc(N3CCCC3)n2C[C@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 10386208 GCMHFLHDEZQMHW-ZDUSSCGKSA-N 468.341 1.781 0 40 JDAB Cc1ccccc1OCCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 15940523 QXBYYONCEDWIRM-UHFFFAOYSA-N 466.494 1.451 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@@H](C)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 15957165 RBPAMSGCBPOMDZ-GCCCQNKESA-N 455.898 1.650 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959237 NUECCNYFQWXVIR-IPROKWSXSA-N 453.926 1.992 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20030596 DNHJBVFNMIVVIA-UHFFFAOYSA-N 487.603 1.884 0 40 JDAB CCn1cc(C(=O)NCCCCCC(=O)NCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3 20591823 VWHMCTHNIVNEAQ-UHFFFAOYSA-N 486.569 1.489 0 40 JDAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(CC(=O)N3CCOCC3)CC2)o1 22309558 NFHHWPOUOAEOKT-UHFFFAOYSA-N 452.515 1.676 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccccc3)CC2)cc1 22923873 QZKBPDAFWNWGCT-VXKWHMMOSA-N 464.609 1.452 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cc1cccc(S(=O)(=O)N2CCOCC2)c1 24512063 UQANIEFDOCSSEI-UHFFFAOYSA-N 465.597 1.521 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN(C)Cc1c(C)nn([C@H]3CCS(=O)(=O)C3)c1C)OCO2 24988087 XJZSKTWYZAGVAL-INIZCTEOSA-N 476.555 1.861 0 40 JDAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCOCC2)cc1 25778345 AYUDVBAEWQFEND-HSZRJFAPSA-N 489.594 1.519 0 40 JDAB CCn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555770 UDMZESIRJVZWPE-UHFFFAOYSA-N 456.524 1.699 0 40 JDAB C[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCCO2 32747868 PDVAPZVTOINPST-RDTXWAMCSA-N 472.519 1.735 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 35363904 RABFXJCHUUYKPR-YBNXSDARSA-N 453.926 1.992 0 40 JDAB biogenic CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c3s2)C1 67226331 GLTWBPYBRRYQAH-AWEZNQCLSA-N 498.565 1.615 0 40 JDAB COc1ccccc1-n1nnnc1S[C@@H](C(=O)N1CCN(c2ncccn2)CC1)C(C)C 78253965 IHBXDEJDVIPEEG-GOSISDBHSA-N 454.560 1.926 0 40 JDAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96115333 LVKLHBBWXAMICE-DWRORGKVSA-N 457.556 1.908 0 40 JDAB biogenic CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccc(F)cc1 100889043 PZYRNOBHCDTBDQ-UHFFFAOYSA-N 462.474 1.879 0 40 JDAB CCOC(=O)c1sc(NC(=O)CSc2n[nH]c3nc(=O)ccn23)c(C(=O)OCC)c1C 223811817 BYHCOLVORBBURT-UHFFFAOYSA-N 465.513 1.872 0 40 JDAB CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 245227943 ZKWUHNRMXDBFIR-WOIUINJBSA-N 481.615 1.292 0 40 JDAB CCCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2 257321963 WEBZTHXZUPLMOZ-CJFMBICVSA-N 494.596 1.902 0 40 JDAB Cc1cn([C@H]2CN(C(=O)CCCn3c(C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(O)nc1=O 257322632 WGTNXIFZJZORHQ-YQOVMPOYSA-N 469.542 1.281 0 40 JDAB Cc1cc2nc(CCC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)[nH]c2cc1C 257334185 YEXIVFWSTXBOBJ-IQGLISFBSA-N 493.568 1.084 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1OC 408650803 CAIRJBFRPIPZKO-INIZCTEOSA-N 455.467 1.687 0 40 JDAB C[C@H]1CN(C(C)(C)CNC(=O)CSCC(=O)NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)C[C@@H](C)O1 534522577 QUZLZDNRMQYAGH-WTGUMLROSA-N 486.723 1.728 0 40 JDAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 2406060 FNTOWJRNPABEEB-QGZVFWFLSA-N 490.563 1.077 0 40 JDAB C[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2 3309431 NHWGISDEXOPVDA-CYBMUJFWSA-N 468.915 1.937 0 40 JDAB CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 5274041 BXFOFFBJRFZBQZ-UXCNUQEJSA-N 466.527 1.693 0 40 JDAB in-man COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(OC)c3)CC2)cc1 8687079 KMGZBMYOFIORRK-UHFFFAOYSA-N 456.524 1.962 0 40 JDAB Cn1c(=O)c2c(nc3n([C@@H]4CCS(=O)(=O)C4)c(-c4ccc5ccccc5c4)cn23)n(C)c1=O 9158999 MGBPJNFQKKRGJG-QGZVFWFLSA-N 463.519 1.866 0 40 JDAB C[C@@]1(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCS(=O)(=O)C1 9245062 OMNALWKDUBFTPV-OAQYLSRUSA-N 454.614 1.660 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCN2C(=O)c3ccccc3C2=O)CC1 9389715 FJNUCWAZMFQTTF-UHFFFAOYSA-N 486.502 1.671 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1 9576475 LZVPAYKRLZJTAX-NRFANRHFSA-N 475.567 1.298 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)cc1 9806626 HXSUJWMGWFQKJL-SFHVURJKSA-N 463.531 1.463 0 40 JDAB COCCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2Cl)sc(C(N)=O)c1C 10801877 NHEXPUJVSDGGKE-UHFFFAOYSA-N 455.876 1.803 0 40 JDAB CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C 11592812 PFOLLRNADZZWEX-ACDVHTNFSA-N 465.528 1.296 0 40 JDAB biogenic COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 12389191 NHBQGYJSJYDTNO-HIFRSBDPSA-N 454.574 1.796 0 40 JDAB CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4c(=O)n3CC(N)=O)nnc12 12528657 INOSHBYXPIWXRR-UHFFFAOYSA-N 475.534 1.942 0 40 JDAB COc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1 12622731 RWBDIRWTUWBIHZ-UHFFFAOYSA-N 458.496 1.677 0 40 JDAB Cc1c(NC(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(=O)n(-c2ccccc2)n1C 12990998 KYLRVWWOGIFLES-UHFFFAOYSA-N 483.550 1.528 0 40 JDAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 13128262 GCQRPIIACOLBLP-UHFFFAOYSA-N 474.514 1.142 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccc(F)cc3)CC2)cc1 13375885 ZGKZPINYEKECKP-VXKWHMMOSA-N 495.598 1.546 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15957653 QKFJHLVMRDNTRF-ZMHGRXQUSA-N 468.897 1.145 0 40 JDAB biogenic CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)NC(=O)NC1 18327873 JUYWALOYJMLVEW-UHFFFAOYSA-N 479.555 1.377 0 40 JDAB COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19973176 AMGBNDIEQUVLOV-QFIPXVFZSA-N 491.552 1.918 0 40 JDAB CCCCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 21131098 LKUBKCIJXQMWOL-UHFFFAOYSA-N 472.590 1.436 0 40 JDAB C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22372975 FOBIFNFPRXQPDY-AWEZNQCLSA-N 468.553 1.505 0 40 JDAB Cc1cc(CN2CCN(CC(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)no1 22803062 JQYZVKKXDLBKIJ-QHCPKHFHSA-N 454.531 1.075 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1 24716304 FAGFGMOUPLREEF-UHFFFAOYSA-N 468.373 1.935 0 40 JDAB C[C@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3ccccc3Br)CC1)CS2 24957463 IWNUAEASJBXZLF-KSSFIOAISA-N 488.429 1.736 0 40 JDAB O=C(Nc1snnc1C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ccccn2)CC1 25184219 LEHKYMXKFSBQPC-UHFFFAOYSA-N 480.558 1.040 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(=O)OC)c(=O)c3s2)C1 33141212 GJKHJNHPPSPTGZ-AWEZNQCLSA-N 498.565 1.631 0 40 JDAB O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12 33932020 BUAUQSRAMCNOPK-YNWKUBOOSA-N 479.279 1.401 0 40 JDAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c(=O)oc12 35535526 WJJVQNIFFIFZGF-UHFFFAOYSA-N 457.508 1.990 0 40 JDAB CN(C)c1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1 90611965 ICRLMPOJWQWCMM-FQEVSTJZSA-N 460.556 1.253 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1 101391490 RYBMSGIWMOKXAT-ISJRUSPKSA-N 457.435 1.553 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1OC 139086458 QLUVFBCFNUOQOL-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223798144 LONZXGTWRMNPEH-MRXNPFEDSA-N 493.557 1.916 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1 224209561 WARJQUHIPQRJRO-UHFFFAOYSA-N 473.548 1.037 0 40 JDAB CNc1ncnc2c1ncn2[C@H]1CC[C@H](NC(=O)CCCCNC(=O)OC(C)(C)C)[C@H](O)[C@H]1O 257204264 ATTISFUUCIJITE-USJZOSNVSA-N 477.566 1.105 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 408647421 SOHPUDQISOUCSW-UHFFFAOYSA-N 461.496 1.949 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1 408654612 KMNNVHLEOBTKDM-CQSZACIVSA-N 459.430 1.518 0 40 JDAB COc1ccc(CN2[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@@H]3OCCS2(=O)=O)cc1 1534639857 MEIOAKQFOBWFGC-UXHICEINSA-N 470.544 1.438 0 40 JDAB CC[C@H](C)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)[C@H](C)O)[C@@H](C)CC 2356096493 LGIMTMVYELFFPP-LQTKSXFJSA-N 470.655 1.486 0 40 JDAB COCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2303221 PZAYPBHJYDCTHM-UHFFFAOYSA-N 454.512 1.570 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)c1cccn1C 3441790 JDOUKPLAKULLGO-GFUIURDCSA-N 468.919 1.056 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 8696081 KNKMXGWHUQIJKO-QHCPKHFHSA-N 470.551 1.967 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nc(SCc3ccccc3)ns2)n(C)c1=O 9222423 RXCPWJAFMLPTJX-UHFFFAOYSA-N 471.568 1.996 0 40 JDAB COc1ccccc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9285685 AMLKOOAGXMCENK-UHFFFAOYSA-N 475.567 1.734 0 40 JDAB CCCCn1c(=O)n(CC(=O)Nc2cccc(S(C)(=O)=O)c2)c(=O)c2c1ncn2Cc1ccco1 9367146 CGYJMXWORFASAC-UHFFFAOYSA-N 499.549 1.843 0 40 JDAB O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCN(C(=O)c2cccs2)CC1 9466210 LPNPPUCZWQVRSB-QGZVFWFLSA-N 463.581 1.804 0 40 JDAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 9501339 BQXXUVOXHWQOJT-HSZRJFAPSA-N 477.481 1.207 0 40 JDAB CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@H]1CCS(=O)(=O)C1 9510053 BSDPKIQTWUVMTF-NSHDSACASA-N 458.945 1.473 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9577017 FPEXGRPWFSHVSX-OAQYLSRUSA-N 489.594 1.790 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 9764216 RUBVBSIECQWIDD-HSZRJFAPSA-N 487.578 1.614 0 40 JDAB C[C@@H]1CCCCN1CCCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C 12556666 VUICGMKPSIHIEH-LJQANCHMSA-N 491.658 1.908 0 40 JDAB COc1cc(SC)ccc1C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12774633 BOEQTGIKXDZWAF-UHFFFAOYSA-N 452.558 1.001 0 40 JDAB C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12776597 MEPRMQDEDBPHHC-CYBMUJFWSA-N 454.936 1.078 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 13072742 RSZJUKPWVBVZCM-UHFFFAOYSA-N 450.542 1.441 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)c1 14095161 FROBIVBIHOVJPD-MWTRTKDXSA-N 490.582 1.223 0 40 JDAB CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 14200787 DKKNOLPSRMZMMU-UHFFFAOYSA-N 457.604 1.644 0 40 JDAB COc1ccc(CC(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1OC 20724418 QHESPCIOYAYVOM-IBGZPJMESA-N 451.523 1.970 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCc1cccs1 20822368 RNXLCJUIPCZIQC-QLJPJBMISA-N 481.379 1.942 0 40 JDAB CCOC(=O)N1CCC(NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2cccc(C)c2)CC1 25804258 RIEDQDHJSNODJQ-GOSISDBHSA-N 453.561 1.265 0 40 JDAB CC(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 31773010 QMEBSLGMTWWRNG-GOSISDBHSA-N 457.551 1.651 0 40 JDAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1 32800682 LZDNMHRVHLRIHJ-UHFFFAOYSA-N 466.494 1.082 0 40 JDAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)Nc1ccc(F)cc1 62734793 IKMMKHQRHABIGT-UHFFFAOYSA-N 490.557 1.243 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222603211 XXFSPNOERSXQKM-OAHLLOKOSA-N 481.546 1.772 0 40 JDAB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1N(C)S(C)(=O)=O 224260621 KSZVPPHFYNLZAO-UHFFFAOYSA-N 469.585 1.450 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225679971 FNPBEZKUFJOZLS-UHFFFAOYSA-N 453.567 1.602 0 40 JDAB Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)cc2[nH]1 257337811 YUMUXIXOQVVTRT-AVRDEDQJSA-N 453.499 1.521 0 40 JDAB COc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408616821 ABNVEAZEMGEQCX-UHFFFAOYSA-N 493.582 1.356 0 40 JDAB Cn1cnc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1 643577931 IRHBXAYLTCCRPD-XZOQPEGZSA-N 499.612 1.379 0 40 JDAB COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2c(C)nc3ccccn23)C1 1565555506 BXNPENSLRSLXLM-HSZRJFAPSA-N 451.531 1.479 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NC(=O)NCc1ccco1 3310881 TUXKHHYEQKCIMR-UHFFFAOYSA-N 457.892 1.359 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4cccs4)n3N)CC2)c(C)c1 3449015 LHKUJPGMJKSRRZ-UHFFFAOYSA-N 492.652 1.962 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)OCCCNC2=NS(=O)(=O)c3ccccc32)cc1 3651195 FOXBQJXKWAWBTE-UHFFFAOYSA-N 451.526 1.223 0 40 JDAB COc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 6232671 XCUYVNNGSQRJGV-LYYGHALDSA-N 450.488 1.537 0 40 JDAB O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O 9329585 GNKAGZAEWFXPAB-VXKWHMMOSA-N 473.485 1.991 0 40 JDAB biogenic C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCCn1c(=O)[nH]c2ccccc21 9461905 OOOLWBFVYCVEBE-SCLBCKFNSA-N 467.931 1.644 0 40 JDAB CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1 9713954 BGTYIEXLPRLXKQ-KRWDZBQOSA-N 454.545 1.174 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N1CCN(C(=O)c2cccs2)CC1 9949282 FTKYTQAELPISDA-JOCHJYFZSA-N 454.508 1.262 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC1 10666053 WUJLAGRRSXCLSK-MRXNPFEDSA-N 456.565 1.771 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 11997560 OWXLHSSYVZICOA-FQEVSTJZSA-N 463.581 1.869 0 40 JDAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)cc1 12601290 SUNQFEAPQHSMLP-GGAORHGYSA-N 494.702 1.979 0 40 JDAB Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2ccccc21 12734955 FXXLRIJPCIKUDW-UHFFFAOYSA-N 450.467 1.151 0 40 JDAB CN(CC(=O)N1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)OCCO2 12780282 QGGFCHUARODHLC-UHFFFAOYSA-N 459.524 1.063 0 40 JDAB O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc2nc(N3CCOCC3)sc2c1 12818909 PFQYAZPEDSYNHY-SUMDDJOVSA-N 493.611 1.479 0 40 JDAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2OC)n1N)[C@@H]1CCS(=O)(=O)C1 13069416 HCUWXTAUAKCANF-UONOGXRCSA-N 453.590 1.574 0 40 JDAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13120826 GPDDDAZTLRCQTM-GDBMZVCRSA-N 485.609 1.359 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O 16091150 GSLADTYYJIPPJX-QFIPXVFZSA-N 492.410 1.397 0 40 JDAB COc1ccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1 20142116 UICHNHBTLHCJAM-NRFANRHFSA-N 456.572 1.758 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)COc3ccc(Cl)cc3)CC2)cc1 22732989 GSDAJCBERJICLA-UHFFFAOYSA-N 467.975 1.850 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 23681553 MMZJJBMAHDUQAE-KXBFYZLASA-N 455.558 1.109 0 40 JDAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23873100 YJWOVSFVTBOQQS-FQEVSTJZSA-N 487.578 1.831 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2Br)C1 31808379 ZQXCOVXWMMQTPY-NSHDSACASA-N 471.333 1.174 0 40 JDAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 32768364 SALOKWRGHAGPNU-UHFFFAOYSA-N 456.524 1.900 0 40 JDAB COCCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1 67336149 GFTXXKJQRRULAB-UHFFFAOYSA-N 490.630 1.290 0 40 JDAB O=S(=O)(NC[C@]1(O)CCc2ccccc2C1)c1ccc(N2CCCCS2(=O)=O)cc1 90611578 MKZVJWOFHWXXCR-NRFANRHFSA-N 450.582 1.815 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)s1 101112933 VBDZBSRSOPTZAL-HOTGVXAUSA-N 453.586 1.455 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)ccc1Cl 101453166 PSFUCQBYNSURMM-DXEZIKHYSA-N 463.826 1.392 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2cc(O)ccc24)c1 107169699 QNECBBMBNLEURK-JFIYKMOQSA-N 482.470 1.665 0 40 JDAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2 195530426 RLWPIYAZFZZMRN-KYHPRHEASA-N 468.572 1.999 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]2O)CC1 257282367 OTLXWPQRJRGTSF-VXKWHMMOSA-N 460.619 1.338 0 40 JDAB COc1ccc(NC(SCC(=O)NC[C@@H]2CCCO2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377468 ILTKNELNBREJHK-HNNXBMFYSA-N 462.528 1.398 0 40 JDAB O=C1O[C@](c2ccc(O)cc2)(c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21 584578381 FXJYOZKDDSONLX-NINLBKSHSA-N 494.452 1.126 0 40 JDAB biogenic COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1nnn(C)n1 1268691 GQEYIZUUXLORGJ-UHFFFAOYSA-N 450.116 1.871 0 40 JDAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1ccc(F)cc1 3303680 CZDJAAQYIJCLTP-SFHVURJKSA-N 475.498 1.235 0 40 JDAB O=S(=O)(O)c1cc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)o2)co1 8737711 VUNYZSIAQRRINR-UHFFFAOYSA-N 450.410 1.947 0 40 JDAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8769370 IFBKQBFQURRLMN-MRXNPFEDSA-N 489.525 1.483 0 40 JDAB O=C(Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O)NC[C@H]1CCCO1 9219561 QNGVCXIGKABDOY-GOSISDBHSA-N 463.494 1.345 0 40 JDAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)ccc21 9313868 GYOUSNHMCOOWIW-IRXDYDNUSA-N 489.571 1.872 0 40 JDAB CCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)cc1 9388163 RYKLYOGZKVHKGR-TYILLQQXSA-N 452.504 1.986 0 40 JDAB Cc1c(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(=O)oc2cc(O)cc(O)c12 9410533 CMWDOWPBQKTNEP-NRFANRHFSA-N 480.473 1.566 0 40 JDAB O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 9486920 FGCQQSFWAVNJSF-NZQNYPKQSA-N 455.417 1.750 0 40 JDAB C[C@@H](C(=O)Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12)N1C(=O)c2ccccc2C1=O 9510780 RHEDHATWKCTBTA-AWEZNQCLSA-N 456.462 1.826 0 40 JDAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(CN2CCOCC2)cc1 9789107 WQLOOYJEDJHCDF-UHFFFAOYSA-N 490.601 1.993 0 40 JDAB COC(=O)c1ccc2c(=O)n(CC(=O)NCCN3CCc4ccccc4C3)c(S)nc2c1 12415802 XTPCWGKAZCXJSN-UHFFFAOYSA-N 452.536 1.646 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccncc2)CC1 12606149 VQANGMGFDFKACC-QHCPKHFHSA-N 488.610 1.890 0 40 JDAB CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 12889525 RTQJCROYODRZBK-ILCGBQQYSA-N 454.614 1.853 0 40 JDAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCN4CCOCC4)nnc23)cc1 20378208 SXZBURKMWARTJZ-UHFFFAOYSA-N 474.565 1.782 0 40 JDAB COCCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc(C(N)=O)c1C 21822280 OZAGFIHXYOGBLE-UHFFFAOYSA-N 474.583 1.715 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)CC2)cc1C 24527604 OIRJOSQOLVHOSE-HXUWFJFHSA-N 471.535 1.640 0 40 JDAB CC(C)n1ncc2cc(C(=O)N3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)cnc21 24962677 GFUNAHPJACYCPD-UHFFFAOYSA-N 499.597 1.391 0 40 JDAB COC(=O)[C@H](C)C[C@H](C)C(=O)N1CCOCCN(C(=O)[C@@H](C)C[C@@H](C)C(=O)OC)CCOCC1 39988580 INJFOBFBXSSBCT-VNTMZGSJSA-N 486.606 1.361 0 40 JDAB O=C(Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 62022956 JZNCUHPRCHXXCU-QGZVFWFLSA-N 497.533 1.863 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 105379209 JJMPDQAERXSDPT-PXLNBCAGSA-N 463.490 1.279 0 40 JDAB biogenic COC(=O)COc1ccc(CCC(=O)N[C@@H](Cc2ccc(OCC(=O)OC)cc2)C(=O)OC)cc1 117335203 LPXQMOXPABDDLG-NRFANRHFSA-N 487.505 1.623 0 40 JDAB CN([C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O 223436827 GXEVKALQVXMYNF-LJQANCHMSA-N 467.569 1.279 0 40 JDAB CCc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 224253393 MRGLONRVPKFVCH-KRWDZBQOSA-N 497.639 1.849 0 40 JDAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)s1 224990804 NWAOJHWPDCYXDP-GFCCVEGCSA-N 453.546 1.842 0 40 JDAB CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 225399742 BWWPEMRBJNWRSF-TZIWHRDSSA-N 452.504 1.924 0 40 JDAB biogenic,in-vitro CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)c4)cc3cc2C[C@@H]1O 253599234 OHVJCFZJKPEJRL-DEKCZCQOSA-N 458.463 1.698 0 40 JDAB biogenic Cn1c(=O)c2c(ncn2CCC(=O)N2CCCC[C@@H]2CCNC(=O)c2ccccc2)n(C)c1=O 257208577 BMTBFVYYZJZEOI-GOSISDBHSA-N 466.542 1.025 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(Cc1nccn1C)C2 1549166631 HAABJFIRMRPYDP-JOCHJYFZSA-N 450.587 1.397 0 40 JDAB CNC(=O)c1cc(Oc2cccc(NC(=O)N3CCC4(CC3)C[C@@H](O)CNC4=O)c2)ccn1 1671929589 YTRRWIJYFMYMSH-MRXNPFEDSA-N 453.499 1.728 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C[C@@H]1CCCO1)C[C@@H]1CCCO1)OCCO3 1373820 JCPDMYVJMWXHGZ-OALUTQOASA-N 482.541 1.646 0 40 JDAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N1CCN(c2ccccn2)CC1 8710642 UNHUENIBEVJRSA-UHFFFAOYSA-N 465.583 1.940 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 8774302 ZLSOOCASCIDCAH-UHFFFAOYSA-N 463.468 1.176 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 8790597 LERNXAHDJSRORW-GPNHVJLWSA-N 491.500 1.818 0 40 JDAB biogenic COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 8824923 UXFZIYARPGZWML-UHFFFAOYSA-N 478.523 1.198 0 40 JDAB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCOC[C@@H]43)C2=O)cc1OC 9009785 VIVTYDAVBLUEPY-PXDATVDWSA-N 465.506 1.773 0 40 JDAB biogenic CCN(C(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@H]1CCS(=O)(=O)C1 9509969 GUGMXXCZCMGITL-KRWDZBQOSA-N 470.503 1.680 0 40 JDAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9631618 BQECEZIKSCJBFX-UYAOXDASSA-N 465.959 1.939 0 40 JDAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc3c(cc21)OCCO3 12080588 MYOKRRLRTIKXGN-QURGRASLSA-N 475.548 1.773 0 40 JDAB Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1 12543385 SJJIQKBYKYTCAF-UHFFFAOYSA-N 489.594 1.661 0 40 JDAB CC(C)C[C@@H](C(=O)N[C@H](CC(N)=O)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12876764 ZLEALXAMZLVLPX-KCYKTTMJSA-N 483.525 1.063 0 40 JDAB biogenic CC(=O)N[C@H]1[C@H](Oc2ccc3c(c2)CC[C@H]2[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)O[C@H](CO)[C@@H](O)[C@@H]1O 12881082 GUDKVGOOQSWBLK-BBNZSKQYSA-N 473.566 1.434 0 40 JDAB biogenic Cc1cc(=O)oc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12993188 XCONIEYGDLIBHZ-HNNXBMFYSA-N 464.496 1.462 0 40 JDAB O=C(O)c1cc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)ccc1Cl 13093544 SKRDIZWJDCSXGT-UHFFFAOYSA-N 497.334 1.647 0 40 JDAB CSCC[C@@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 13569428 KQOFFOBKIXVTCK-LJQANCHMSA-N 459.591 1.993 0 40 JDAB biogenic O=S(=O)(NCCN(CCO)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16429140 WHPQEPUPHNHKFS-UHFFFAOYSA-N 453.369 1.955 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(F)cc2)cc1 19797312 MQLVNVSPSAKYSO-PMACEKPBSA-N 454.545 1.556 0 40 JDAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12 19822731 DYACEWAHBGGRCN-UHFFFAOYSA-N 487.670 1.568 0 40 JDAB CN(C)S(=O)(=O)N1CCN(C[C@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1 19920670 HZGZFPSYPKFVKC-FQEVSTJZSA-N 482.002 1.735 0 40 JDAB O=C(CN1CCN(C(=O)CSc2nncn2Cc2ccco2)CC1)Nc1ccc(F)cc1 22977113 CXVHZRRCCCRZSA-UHFFFAOYSA-N 458.519 1.934 0 40 JDAB O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc2sccn12 23732689 ATBCTNBGGMCVKZ-UHFFFAOYSA-N 462.553 1.424 0 40 JDAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23872948 LBGLWHMJMKNXTF-GOSISDBHSA-N 452.536 1.331 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC[C@@H]2CCCC[C@H]2C1 35392940 HVTNNPSKCGBUPV-OALUTQOASA-N 463.600 1.803 0 40 JDAB CC(C)C[C@@H](C(=O)N1CCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O 39988390 RNHHRGSWBLAUBR-NRFANRHFSA-N 462.543 1.606 0 40 JDAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 40164488 CLQMBSSRTBUNDV-CPKOJWPQSA-N 466.571 1.876 0 40 JDAB endogenous,world CCOCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C 57010943 FROSGWYWCKPZKI-UHFFFAOYSA-N 460.966 1.446 0 40 JDAB O=C(CN1CCCC1=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2-c1ccccc1 101435488 RESHXFQXYUJWEP-SFHVURJKSA-N 467.429 1.343 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C 239310113 ICWOBLRWDHMGJE-CPAPFFTJSA-N 571.675 1.462 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1 8775071 VFNMMCDDQYFADF-OAHLLOKOSA-N 459.934 1.915 0 40 JDAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@@H](C)CO 8877587 WPBDFYDJMZEATF-DKIXSGTJSA-N 451.614 1.770 0 40 JDAB biogenic Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc31)CCO2 9410148 LYLMDSQXFQWRGJ-UHFFFAOYSA-N 482.562 1.971 0 40 JDAB COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 9519757 NVHNZENAEIPCHX-UHFFFAOYSA-N 471.535 1.921 0 40 JDAB Cc1ccc(-n2nnnc2CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 9570329 FQRCEGQEOZJNJI-UHFFFAOYSA-N 456.528 1.230 0 40 JDAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 9577633 HLPRXPBCFMYIEK-MRXNPFEDSA-N 455.533 1.099 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9619098 KDPBMQGBIDNPRO-UHFFFAOYSA-N 496.563 1.314 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 9665675 NHMKFJCREAWILV-INIZCTEOSA-N 457.556 1.888 0 40 JDAB CC(C)(C)n1ncc2c(=O)n(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cnc21 10250950 HQZXMPWNAWAESX-UHFFFAOYSA-N 458.544 1.907 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)C1=O 12600632 ZMALVRBAJGOKAL-BJKOFHAPSA-N 461.478 1.268 0 40 JDAB CC(C)CNc1nn(CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(=S)s1 12821883 NSLGXXPROVSNDI-UHFFFAOYSA-N 473.650 1.143 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2C)CC1 13119461 DKYLPOXZTGQLHM-UHFFFAOYSA-N 468.553 1.705 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C[C@H]3CCCO3)CC2)c1 13163712 DHMPXZAFPHCTES-QGZVFWFLSA-N 480.616 1.094 0 40 JDAB O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 14121934 XMGSPBMRZFKWNZ-OAQYLSRUSA-N 480.590 1.879 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 14248324 FYGLNKCYLSAGBA-CABCVRRESA-N 487.534 1.928 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cccc(C)c3)CC2)c1 20638832 SFWKDAIQLZLGNG-HSZRJFAPSA-N 479.581 1.481 0 40 JDAB Cc1sc2nc(CN3CCN(CC(=O)NCc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C 22246955 LQMWOUJGEUFPLK-UHFFFAOYSA-N 469.567 1.764 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc(C(=O)OC)c1 22610322 GEOMRQPEONWNLD-MRXNPFEDSA-N 497.508 1.644 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCCC2)CC1)Nc1cccc(I)c1 22913973 FBPVFKXOWXRPSU-UHFFFAOYSA-N 470.355 1.860 0 40 JDAB CN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(O)cc1 22923236 MTFXAAYYWDZTMZ-SYVJQLTCSA-N 492.624 1.289 0 40 JDAB biogenic,in-vitro C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1 22928340 UTRQKKDVTIQOPZ-NRFANRHFSA-N 450.583 1.757 0 40 JDAB CC(C)CN(C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23074806 HTMJFPJUVTWQSR-MRXNPFEDSA-N 489.532 1.841 0 40 JDAB Cn1cc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2)cc1C(N)=O 32777871 BOJBVRIIOMJKPK-UHFFFAOYSA-N 455.496 1.057 0 40 JDAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 32957476 JLNFYBABOXMFKU-AWEZNQCLSA-N 484.534 1.777 0 40 JDAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(-n2cncn2)cc1 35301323 OBTSLWCTCMENDS-QGZVFWFLSA-N 454.556 1.694 0 40 JDAB CCOC(=O)[C@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 67287733 OMKWZJONINOCTO-YWZLYKJASA-N 461.515 1.760 0 40 JDAB COc1ccc(-c2noc(CCCC(=O)N[C@H]3CS(=O)(=O)C[C@H]3N3CCCCC3)n2)cc1 71892639 JXXLGEAWIAFMJL-RBUKOAKNSA-N 462.572 1.836 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 105377204 WDHLJWGPWDLVFW-YKQJPAJJSA-N 455.898 1.650 0 40 JDAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@H]4CCCO4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245230318 PDUZQRJSVCSRKJ-FPWRHSEXSA-N 472.542 1.556 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 247808756 BJZQPCNUIPWTJI-SMOZNVCYSA-N 451.454 1.420 0 40 JDAB Cc1cc2nc(CCC(=O)N3CCC[C@]4(CC3)Cc3c(n(C)c(=O)n(C)c3=O)O4)[nH]c2cc1C 257242401 ICHTVZVIIDTJDF-VWLOTQADSA-N 465.554 1.896 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1c1ccccc1 257257316 KPAKNYRVAAEKCI-FIXSFTCYSA-N 468.529 1.879 0 40 JDAB CCS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)Oc2ccccc21 260897258 KGRBRTFWENZQAN-JOCHJYFZSA-N 459.568 1.752 0 40 JDAB Cc1cccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1 1347193 ASSPATDEYNRJLW-LJQANCHMSA-N 454.556 1.730 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cn(C)nc4C)[C@@H]3SC2)s1 2782650 OKZBUYHYBIHDNS-NHYWBVRUSA-N 466.570 1.033 0 40 JDAB COc1cc(-c2nc3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n3n2)cc(OC)c1OC 3637446 GMLQOYMHZJJFDR-VLGSPTGOSA-N 450.476 1.738 0 40 JDAB O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12)c1ccccc1 4259830 GVEOCRFZEOOZIF-VNTMZGSJSA-N 460.454 1.183 0 40 JDAB biogenic,in-vitro COc1ccc(CNC(=O)CN(C[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 4388693 UPKJQTGLLWJNOC-OAQYLSRUSA-N 489.594 1.606 0 40 JDAB CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@H](O)c1ccccc1 6002481 AUSGNBBHNZCEMP-BHYGNILZSA-N 452.504 1.915 0 40 JDAB C[C@]12CC[C@H]3[C@@H](CC[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@@]43C)[C@@H]1CCC2=O 8234384 VFUIRAVTUVCQTF-BSOWLZGZSA-N 466.571 1.876 0 40 JDAB endogenous,world COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 8861478 NBHHJWCTKXUDCJ-CYFREDJKSA-N 485.562 1.769 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1N(C)S(C)(=O)=O 8870937 NFUCLTISAUEDPB-UHFFFAOYSA-N 455.558 1.076 0 40 JDAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)cc1OC 9290135 JTAWPFVKKUVQDI-UHFFFAOYSA-N 459.480 1.612 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=S)Nc2ccccc2)cc(C(=O)OC)c1 9383793 XRMVCNGKCRZGBG-GOSISDBHSA-N 484.534 1.786 0 40 JDAB Cn1cnc2c1c(=O)n(CC(=O)N(C[C@@H]1CCCO1)c1nc3ccccc3s1)c(=O)n2C 9468019 LOGOXCMVSCQQHR-ZDUSSCGKSA-N 454.512 1.256 0 40 JDAB O=C1CCC(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)=NN1c1c(F)c(F)cc(F)c1F 9491102 LCSDDVUFLYJXMB-NEPJUHHUSA-N 491.463 1.921 0 40 JDAB CCn1c(CCC(N)=O)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9796750 CKTXVTMEVJIYRE-UHFFFAOYSA-N 466.589 1.231 0 40 JDAB O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCCN1CCCC1=O 9860479 NWDZHNIYQBLVOL-IAGOWNOFSA-N 450.586 1.038 0 40 JDAB Cc1cc(C)n(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(=O)c1C(N)=O 12446027 ALDJMUGZZNYNSY-ZXPDZVFASA-N 489.374 1.984 0 40 JDAB O=C([C@H](c1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)N1CCOCC1 12785673 GYWZKWOIQQINSL-PKTZIBPZSA-N 451.523 1.571 0 40 JDAB CCCCn1c(=O)n(CCS(=O)(=O)Oc2ccccc2)c(=O)c2c1ncn2CCOC 12805246 XIDFFMMKRKGNSS-UHFFFAOYSA-N 450.517 1.215 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1 12818899 JBIQNKDOIMAJRY-INIZCTEOSA-N 465.528 1.734 0 40 JDAB Cc1ccc(-c2nnc(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)n2N)cc1 12855545 BBBLOGAHIJPQSE-HXUWFJFHSA-N 494.577 1.570 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)C[C@@H](C)O1 13097972 LWZPPFFNWXHBJB-GASCZTMLSA-N 467.569 1.062 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 13114799 AEZQJDIBTZDVGP-NRFANRHFSA-N 464.544 1.529 0 40 JDAB CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)Nc1ccc2ccccc2c1 13524150 YENLRELPTNVUIB-HJOGWXRNSA-N 492.576 1.672 0 40 JDAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14171521 MFPLGBVYRUJCAX-UHFFFAOYSA-N 468.491 1.790 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935377 LJMWXEDBWPSVCD-UHFFFAOYSA-N 473.960 1.789 0 40 JDAB CCN1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 20080695 MSLDKMRCUAEXAL-HTAPYJJXSA-N 483.573 1.438 0 40 JDAB CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1 22908874 AFZDRSOAYAXZSD-UHFFFAOYSA-N 456.568 1.998 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 23078032 JOZPEJTXXGVDOF-LLVKDONJSA-N 462.899 1.673 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)OCC(=O)c3ccc(OC)c(OC)c3)C2=O)cc1 23845293 UUQTXNHLCHZKKK-QHCPKHFHSA-N 456.451 1.906 0 40 JDAB O=C(CSc1nccn1-c1cccc(Cl)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 24923162 BCNJZEMEMSOHDI-KRWDZBQOSA-N 455.005 1.949 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 31806832 JRQMFXVMFYHXOK-NSHDSACASA-N 460.434 1.430 0 40 JDAB CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1 32811077 UUSFHMQTJJWLTJ-JOCHJYFZSA-N 474.539 1.741 0 40 JDAB CCOC(=O)C1=C(CN2CCC[C@@H]2C(=O)OC)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 36626119 JKEXNNYXSDSBNZ-XLIONFOSSA-N 461.515 1.650 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)n(C)c1=O 38518946 WFGQULAZZTURPX-UHFFFAOYSA-N 467.461 1.029 0 40 JDAB COc1cccc(CNC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)c1OC 40478220 FTLVWSFIBBOUFW-UHFFFAOYSA-N 452.446 1.509 0 40 JDAB Cn1c(CN2CCSCC2)cc(=O)c(O)c1CN1CCN(CCOc2ccccc2)CC1 95474870 MBSXLVOGHZSGTB-UHFFFAOYSA-N 458.628 1.836 0 40 JDAB CCOC(=O)/C=c1/s/c(=C/c2sccc2C)c(=O)n1CC(=O)NCc1ccc(F)cc1 96794305 WCCSVYFYHTZNHQ-BFLVDURVSA-N 460.552 1.908 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 102382953 AAPSGPVCHJCNKF-SFTDATJTSA-N 471.579 1.350 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1 224215287 GAMDBLMKEXAHDV-UHFFFAOYSA-N 473.548 1.037 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 225193850 YUWAMACUUOHFIE-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB CS(=O)(=O)N1CCN(Cc2ccnc(N3CCCC3)n2)C[C@@H](COCc2ccccc2)C1 257224604 FCNAYSAGUVJQNT-OAQYLSRUSA-N 459.616 1.987 0 40 JDAB Cn1cnc2cc(C(=O)N3CCC4(CC3)C[C@H](n3cnc5c(N)nc(N)nc53)[C@@](C)(O)CO4)ccc21 257267657 MIGFIWPMSLZQAW-SBUREZEXSA-N 491.556 1.265 0 40 JDAB COc1ccc(OC)c(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccccc2)c1 408621257 OXGFKWLVLBDTLD-UHFFFAOYSA-N 477.583 1.738 0 40 JDAB COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)COc2cc(F)ccc2F)C1 1565556495 KIWYCRALMZHKPA-JOCHJYFZSA-N 463.485 1.567 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12 2654423 YQVDRYICYOABNQ-UHFFFAOYSA-N 474.491 1.030 0 40 JDAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2 3245978 HGTGWUUBYYTVOL-UHFFFAOYSA-N 490.534 1.593 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=O)Cc4cccs4)CC3)n2Cc2ccccc2)n(C)c1=O 8775427 XDVKFFXTMOLTIO-UHFFFAOYSA-N 478.578 1.435 0 40 JDAB Cn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2ccccc21 10824011 ZOQYNHGAJZPGPN-UHFFFAOYSA-N 464.494 1.541 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 11859341 SMMDEDZLVPIDPZ-UHFFFAOYSA-N 465.553 1.273 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 12490805 GLJHWJRWSCKWEZ-KRWDZBQOSA-N 484.538 1.878 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(NS(C)(=O)=O)c3)CC2)cc1 12630997 SZFLRZJGENTUQD-UHFFFAOYSA-N 479.580 1.716 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12865028 DCIRTALUPNXYOX-RUZDIDTESA-N 496.589 1.693 0 40 JDAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1 12899360 AWEYHRXXPQVDNI-KRWDZBQOSA-N 464.588 1.422 0 40 JDAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13127287 SGZRPVDVDNWSKK-UHFFFAOYSA-N 474.568 1.134 0 40 JDAB CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565722 GSNGIXPYFJFOOW-OAQYLSRUSA-N 465.533 1.585 0 40 JDAB Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CSc2nnc3nc(C)cc(C)n23)c1 19819742 YEJMCUXOZVKEDZ-QGZVFWFLSA-N 467.555 1.497 0 40 JDAB CC1CCN(c2nnc(S[C@@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2Cc2ccco2)CC1 21692244 QOUXDVAEKVQHJI-AWEZNQCLSA-N 487.586 1.499 0 40 JDAB O=C(CSc1cccc[n+]1[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 24136733 HRADNOBYHSAKCA-UHFFFAOYSA-N 465.553 1.107 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(Cc2cccnc2)CC1 24528142 XVMQQZGWUFQPHY-QFIPXVFZSA-N 474.583 1.500 0 40 JDAB CC[C@@H](C)N(C(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 24820967 XIKYRBPULOBSIG-AEFFLSMTSA-N 467.588 1.532 0 40 JDAB CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C 34967244 ZEMIJUDPLILVNQ-ZXFNITATSA-N 463.556 1.324 0 40 JDAB world COc1ccc(NC(=O)c2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2N)cc1 67336537 NLZLKRHVWODRRC-UHFFFAOYSA-N 453.547 1.630 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCc3cccnc3)CC2)cc1 101477387 OCVCBLHZMBSBHH-IZAXUBKRSA-N 474.583 1.608 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 225592051 KKLBHRJGZGSDCK-UHFFFAOYSA-N 497.595 1.748 0 40 JDAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3)CCN2C(C)=O)c1 257303531 SHPHWNLHQKFSPK-QFIPXVFZSA-N 451.527 1.849 0 40 JDAB C[C@@H](Oc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)C(=O)NC1CCCCC1 408611954 XNVCBMAMLPGQSW-GOSISDBHSA-N 453.605 1.903 0 40 JDAB O=C(NCc1ccc(F)cc1)c1nnc2n1CCN1CCN(C(=O)Cc3ccc(F)cn3)C[C@H]21 585109899 IZZFNZCQGFLZNQ-LJQANCHMSA-N 467.480 1.323 0 40 JDAB CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)Cn2cncn2)CC1 643560156 NEBDEQVFFVOUOF-UHFFFAOYSA-N 469.011 1.840 0 40 JDAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)COc3cc(C)nc4c(C)cccc34)[C@H]2O)CC1 1615075718 BXYXUEDRICUZFE-DNRQZRRGSA-N 454.571 1.793 0 40 JDAB CCN1CCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccc(C(C)(C)C)cc2)CC1=O 1632572828 VISVSTDPCGKZNT-GOSISDBHSA-N 451.589 1.208 0 40 JDAB CCCn1c(SCC(=O)Nc2ccc(NC(=O)CC)cc2)nc2c1c(=O)n(C)c(=O)n2C 930429 FAOPSRPNLJBOMJ-UHFFFAOYSA-N 458.544 1.923 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H](C)C(C)C)n2N)c1 3343051 DWUJBHXEXXXAMU-AWEZNQCLSA-N 454.622 1.942 0 40 JDAB CCNC(=O)NC(=O)COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OCC 3573352 CVQYVNDCHQMPFI-UHFFFAOYSA-N 453.451 1.884 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O 8918691 DHCQXRSNJMYDIO-JOCHJYFZSA-N 473.507 1.657 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(C(=O)NC3CC3)c1)c(=O)n2Cc1ccccc1 9314744 JYOQKXWKDPMRFO-UHFFFAOYSA-N 486.532 1.959 0 40 JDAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9367493 LRRSLIBSXPJFGP-UHFFFAOYSA-N 459.402 1.387 0 40 JDAB O=c1c(C(c2ccncc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 9375571 VXMFNJJHPHEJFV-UHFFFAOYSA-N 457.537 1.778 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)n2C 9466845 QUVJWMXIRRHITD-UHFFFAOYSA-N 497.499 1.928 0 40 JDAB CCN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9666352 VIQKPIJHCPVAKO-UHFFFAOYSA-N 468.495 1.955 0 40 JDAB CN(CC(=O)N1CCCC1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9789151 ZPGBQPRSEPQZEB-UHFFFAOYSA-N 465.572 1.329 0 40 JDAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 11442547 JLFCZJMFHAWRNU-HNNXBMFYSA-N 495.579 1.693 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12 12783060 HOHWMKIUYYKZIM-LBPRGKRZSA-N 475.914 1.645 0 40 JDAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12785769 ORZWICJDEPXEIW-QGZVFWFLSA-N 470.507 1.466 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCn1nc(-c2cccs2)oc1=O 12860068 JLZDWEQBWQKXNK-UHFFFAOYSA-N 478.552 1.923 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2c[nH]c3ccccc23)c(=O)[nH]c1=O 12924702 MBXOZGMQLLRCON-UHFFFAOYSA-N 457.487 1.237 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)s1 16694656 CYDJARUSRDLSHS-LJQANCHMSA-N 477.524 1.362 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1C 20031932 RVYQSIUGSKFDQY-KRWDZBQOSA-N 481.596 1.368 0 40 JDAB COc1c2c(cc3c1[C@@H](c1c(O)n(CCc4ccc(F)cc4)c(=O)[nH]c1=O)N(C)CC3)OCO2 20111558 GJKPDDXTZLKRGY-IBGZPJMESA-N 469.469 1.939 0 40 JDAB biogenic Cc1ccn2c(=O)c(Cc3nnc(SCC(=O)Nc4nnc(C)s4)n3C)c(C)nc2c1 21805213 KUDBLMTYQIEXTM-UHFFFAOYSA-N 456.557 1.921 0 40 JDAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1 23995321 BOZWDNYVRYGBGP-FGZHOGPDSA-N 455.580 1.359 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCCOCCOCC2)cc1 27528309 YEZRHXHJVICPDC-QHCPKHFHSA-N 476.595 1.777 0 40 JDAB C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(OC(F)F)cc1 32669966 CYJSUHQSFUUGGT-WCQYABFASA-N 473.454 1.324 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(CC(=O)NC4CC4)CC3)CC2)c1C 35362512 SBWKZYXTVMJZHA-UHFFFAOYSA-N 490.670 1.744 0 40 JDAB Cc1c(S(=O)(=O)N2CCN(CC(=O)Nc3nn(Cc4ccccc4)cc3Cl)CC2)cnn1C 36008074 ZPDSDESPUOZKCU-UHFFFAOYSA-N 492.005 1.572 0 40 JDAB COc1ccc2c(c1)O[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCN(C(C)=O)CC3)CC1)CC2=O 57773386 LBORTBFZAZDMKZ-FYSMJZIKSA-N 457.527 1.491 0 40 JDAB Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(CC(N)=O)nc23)cc1 64581290 CZEURRBODKWUCC-UHFFFAOYSA-N 462.510 1.039 0 40 JDAB CC(=O)O[C@@H]1C[C@]2(O)[C@@H](O)[C@]3(C(=O)[C@@H]2C)[C@H](O)C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]13 95100272 VBDLQDDQOOVLBG-PPMORQCTSA-N 452.544 1.374 0 40 JDAB COc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)N1CCOCC1 106751782 IYWJPKAOTLMGCG-WQRHYEAKSA-N 478.523 1.921 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 223414985 GHNJDJMWAUMBCI-SNVBAGLBSA-N 490.585 1.614 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(F)cc2)cc1 225943175 HAQYZYHUECWBMA-GOSISDBHSA-N 457.549 1.209 0 40 JDAB CCCN1CCN(C(=O)CN2C(=O)COCC2=O)[C@@H](Cc2ccccc2-c2ccccc2OC)C1=O 257274091 NJNABGVIZUBPBP-QFIPXVFZSA-N 493.560 1.740 0 40 JDAB C[C@]1(c2cccc(NC(=O)[C@H]3CCN(c4ccc5c(c4)OCCO5)C3=O)c2)NC(=O)NC1=O 500067639 SLLKKVDJHDHTCB-WAIKUNEKSA-N 450.451 1.504 0 40 JDAB CCn1cc(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc3cccc2c3)c(C)n1 2037972540 ADXNOQRDPFOUJF-ZGFBMJKBSA-N 477.602 1.631 0 40 JDAB CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 1355406 CTFMESNWGCYFPM-JOCHJYFZSA-N 461.570 1.754 0 40 JDAB CCOC(=O)Cc1nnc(NC(=O)[C@H](CC)OC(=O)CN2C(=O)C(=O)c3ccccc32)s1 2746170 VOVSLKDBIAQBLP-ZDUSSCGKSA-N 460.468 1.134 0 40 JDAB O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577580 YRHFJMZRZVEJMM-SFHVURJKSA-N 451.932 1.510 0 40 JDAB COCCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(CC(C)C)c3ccccc31)C(C(=O)OC)=C(N)O2 9742857 LLRPMXYYBROMQA-VWLOTQADSA-N 467.522 1.828 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 9764214 WZEVXQKNRAJXRG-OAQYLSRUSA-N 477.970 1.869 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)CC2)cc1C(N)=O 9912745 RIDNAICBFLUZIN-FQEVSTJZSA-N 491.614 1.461 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN(c3nc4ccsc4c(=O)s3)C2)cc1 9938766 IBAMPXZHSNQDGY-AWEZNQCLSA-N 478.621 1.941 0 40 JDAB COc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 9974849 RPHXBVOPPUTUES-UQVNRYHBSA-N 454.428 1.157 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(O)c(OC)c2)n2nnnc2N1 10232374 CDXWCIITXBCRNY-IBGZPJMESA-N 467.438 1.729 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)CC1 12322029 WSNYEYPIPBCDRN-NSHDSACASA-N 479.324 1.843 0 40 JDAB C[C@H](OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12989030 PRTNOZOGOXCCEA-DLBZAZTESA-N 493.582 1.369 0 40 JDAB C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14129393 PSXBVIBNMKEYOA-GDBMZVCRSA-N 466.589 1.756 0 40 JDAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)c1ccccc1 16035798 UESHAKFQKCZZEM-QFIPXVFZSA-N 488.562 1.888 0 40 JDAB COC(=O)c1sccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1 16189896 LDZUWWXUXQMSIS-UHFFFAOYSA-N 494.594 1.078 0 40 JDAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 22282861 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CNC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)C1 257318935 VPZSJOXQUVQRTA-VWLOTQADSA-N 450.587 1.552 0 40 JDAB CN1CCCN(C(=O)c2nnc3n2CCN(C)C32CCN(Cc3ccc(F)cc3)CC2)CC1 306128656 HHOKFRURZGWFNG-UHFFFAOYSA-N 455.582 1.632 0 40 JDAB Cc1cccc(S(=O)(=O)N[C@H]2CCOC[C@@]23CC(C(=O)NCCc2ccccc2)=NO3)c1 306137362 QUDYEMCWBMFFOK-GMAHTHKFSA-N 457.552 1.936 0 40 JDAB NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 408532103 NGJRPJGNYXDPBL-UHFFFAOYSA-N 457.552 1.931 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 408673189 ZJBYTEXASOKCTD-HNNXBMFYSA-N 471.466 1.388 0 40 JDAB C[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703768 GXADGJURVSCYGH-MRXNPFEDSA-N 489.550 1.723 0 40 JDAB COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404582 DXUKQUUECSYLLD-QGZVFWFLSA-N 465.510 1.714 0 40 JDAB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C 3448688 KLOTVTKVUOSCHS-IHVVCDCBSA-N 460.940 1.243 0 40 JDAB O=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 5159215 UDRPYXIYNYCGKE-IJXRJRJASA-N 454.410 1.855 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9086707 VWCVUHYRRHONCE-WVXKDWSHSA-N 485.873 1.153 0 40 JDAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CCc3nc(C)no3)c(=O)c3ccccc32)c1 9319903 DAGBTCDPXPSCHS-UHFFFAOYSA-N 465.466 1.753 0 40 JDAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1 9336989 LFQZRSVKNUEWKD-UHFFFAOYSA-N 466.589 1.579 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9592237 PLWVGIQOXJMZGF-JAZQRGJZSA-N 458.847 1.802 0 40 JDAB COc1ccc([C@@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)N(C)C)cc1 11997784 YPKRZRWATMXXPP-LJQANCHMSA-N 481.596 1.651 0 40 JDAB CCn1c(CN2CCC(C(=O)OC)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12548203 DBTJKIYNRRMFSH-UHFFFAOYSA-N 450.561 1.462 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 18119976 KBTHXHBHGYTKMM-OAHLLOKOSA-N 462.524 1.978 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 20033426 HTRXVQBQIJDOOJ-UHFFFAOYSA-N 456.542 1.203 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 20611747 LMJXVWGYBDCADS-PNOLHXSVSA-N 476.533 1.498 0 40 JDAB biogenic COc1ccc(CCNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(C)CC2)cc1OC 22784905 VQDKGVXWIPNKQB-JTSKRJEESA-N 474.627 1.917 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1OC 22798237 PXTAWKASGMTVTD-SFHVURJKSA-N 463.556 1.700 0 40 JDAB COc1ccc([C@@H](NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc2)cc1 22798978 GZCZBNYBJKHXDE-SANMLTNESA-N 466.582 1.377 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 22851269 YTJIMWRBGSXBJP-NRFANRHFSA-N 468.554 1.188 0 40 JDAB COC(=O)c1sc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2F)c(C(=O)OC)c1C 23593543 DERYSPHGVMCPGJ-UHFFFAOYSA-N 488.471 1.212 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@H](C)c1ccc3c(c1)OCCO3)C2=O 23701192 PAMURIIWYRJGHS-UVOCGCJZSA-N 459.499 1.679 0 40 JDAB Cc1cc(N2CCN(CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)nc(C(C)C)n1 24881159 PEWBULGVQWLYJI-UHFFFAOYSA-N 457.579 1.706 0 40 JDAB CC(C)[C@@H](c1ccccc1)N(Cc1nc(N)nc(N(C)C)n1)Cc1nc(N)nc(N(C)C)n1 32913496 SFFGSZFHFJFYMM-SFHVURJKSA-N 451.583 1.753 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1[C@@]1(C)NC(=O)NC1=O 32926351 LLIMGNHJPLIYHP-OAQYLSRUSA-N 458.496 1.443 0 40 JDAB Cc1csc(CC(=O)N2CCN(CC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)n1 37181182 OGVULJVXNXTNJS-LJQANCHMSA-N 482.672 1.487 0 40 JDAB O=S1(=O)CC[C@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 48325606 VLYKLJHIVYMPEG-HNNXBMFYSA-N 486.534 1.485 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@H](c3nnc(-c4ccccc4F)s3)C2)n(C)c1=O 77177483 OHJVTYTXZNAGTD-CYBMUJFWSA-N 483.529 1.498 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)c1 107571099 YBHSYWBMXALPRY-UHFFFAOYSA-N 461.949 1.692 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 138957651 ADHSVQHBVZDAGA-SFHVURJKSA-N 467.478 1.847 0 40 JDAB COc1ccc(NS(=O)(=O)c2nnc(NC(C)=O)s2)cc1S(=O)(=O)N1CCCCC1 224134402 KZBFYVXQEXEXNG-UHFFFAOYSA-N 475.574 1.481 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 247808758 BJZQPCNUIPWTJI-ZSTWQFLISA-N 451.454 1.420 0 40 JDAB CC(C)c1nc2cc(C(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)ccc2[nH]1 257318833 VPOLLKYJOUPSSB-UYFSRDTQSA-N 464.530 1.607 0 40 JDAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)CCC(=O)N3CCNC(=O)C3(C)C)CC2)cn1 257342026 ZMTXTJDXIZQLDN-OAQYLSRUSA-N 498.628 1.536 0 40 JDAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 408598401 ZVUKWRXDVLNWBD-UHFFFAOYSA-N 453.904 1.477 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408630203 PIEOEEWFSSXDFY-UHFFFAOYSA-N 462.480 1.867 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@@H]12 408917839 BULSXQMQOGZROT-GPINWOSQSA-N 497.241 1.557 0 40 JDAB COc1ccc(Br)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 409275662 LBZOWHJPSAARHA-IHSNIMORSA-N 480.267 1.723 0 40 JDAB COC(=O)c1ccccc1C(=O)N1CCOCCN(C(=O)c2ccccc2C(=O)OC)CCOCC1 859391 FHIWMHYWQYGJKR-UHFFFAOYSA-N 498.532 1.891 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 1361819 HYKBOVCTOCQLFQ-UHFFFAOYSA-N 470.511 1.108 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccco2)(C(F)(F)F)C(=O)N3)cc1 2192360 AHKICMZGJAPAQM-SFHVURJKSA-N 450.329 1.267 0 40 JDAB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1 2330261 GOXYWLDFYQNRMR-INIZCTEOSA-N 494.577 1.966 0 40 JDAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1 2618534 TWSSOHYETVHEQR-UHFFFAOYSA-N 481.335 1.840 0 40 JDAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3304113 TWRAESLPTPGCSG-GFCCVEGCSA-N 492.533 1.158 0 40 JDAB CC(C)[C@H](OC(=O)[C@@H](C)NC(=O)[C@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)O 5957035 IPICFSFUAKDZEI-TUVASFSCSA-N 460.524 1.625 0 40 JDAB CCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C 6546891 OVRUIXQNIAAVBF-ROUUACIJSA-N 497.614 1.745 0 40 JDAB biogenic CCc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1 8604880 YADRXEKTNUFSMT-UHFFFAOYSA-N 458.540 1.437 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 8861047 HGQCJLYKJKDBTO-CVDCTZTESA-N 455.536 1.982 0 40 JDAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1 9506860 PKABCOIJPXDSEP-HNNXBMFYSA-N 467.569 1.154 0 40 JDAB O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 9512459 AZAWZDKXDGYZMW-UHFFFAOYSA-N 489.550 1.436 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCCc1ccccc1 9577706 VKOKYBRPXDYXRY-FQEVSTJZSA-N 463.531 1.346 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)c1 9577800 PBCTZLVCGCUMCW-NRFANRHFSA-N 459.568 1.516 0 40 JDAB O=C(NCc1nnc2ccccn12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 9671504 BLXBFYJOMBEZLE-LJQANCHMSA-N 493.545 1.707 0 40 JDAB CC(C)(C)c1ccc(C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC[C@@H]2CCCO2)cc1 9910611 SJFHGFFQXQUCHZ-ROUUACIJSA-N 461.584 1.912 0 40 JDAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c1 9961605 GMGCBZQCVNCEEJ-UHFFFAOYSA-N 499.954 1.354 0 40 JDAB COc1ccccc1C(=O)NCCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11449664 ZTXPDQGAMLGPNN-UHFFFAOYSA-N 451.570 1.846 0 40 JDAB CSc1nc2nc(C)c(CC(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)c(C)n2n1 12813983 CQUMTTMQICHQEX-UHFFFAOYSA-N 493.615 1.534 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 12996046 GMIFMFXGNBFGFP-QZTJIDSGSA-N 452.529 1.424 0 40 JDAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 13109331 MWTZHWVUJQBLPH-LJQANCHMSA-N 451.321 1.875 0 40 JDAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13128006 WJWCOLHOOXXWMA-UHFFFAOYSA-N 471.535 1.731 0 40 JDAB Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1 13163544 FNPJESBSZSYRGG-UHFFFAOYSA-N 492.579 1.083 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O 14669991 SFHHEOAISGKYHH-UHFFFAOYSA-N 479.603 1.537 0 40 JDAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1 14694271 BSNLYDNWQXTADK-UHFFFAOYSA-N 498.554 1.294 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC 15996253 RNIBMFVSUPEMBA-SQGPQFPESA-N 481.615 1.604 0 40 JDAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN4S(C)(=O)=O)c(Cl)cc21 16033177 NMMRHMKEFVNNJH-UHFFFAOYSA-N 457.917 1.908 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 20032526 JQJQPAABYDFXQT-UHFFFAOYSA-N 475.548 1.830 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N(C)C)nc1 22420732 PYIUFYPKZTXPHP-INIZCTEOSA-N 466.585 1.958 0 40 JDAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cn1cnc2ccc(F)cc2c1=O 23112745 BOCUNZROEACAAD-UHFFFAOYSA-N 467.501 1.859 0 40 JDAB Cc1ccc(N2C[C@H](C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)CC2=O)cc1F 32706232 SGDHPIKWEMIISQ-HXUWFJFHSA-N 489.569 1.965 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 40161432 ZMANEDTYZILTJE-UHFFFAOYSA-N 468.626 1.640 0 40 JDAB CCCN1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 67337183 DYCLSHNULZGCGL-UHFFFAOYSA-N 495.049 1.752 0 40 JDAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3)CCN2C(C)=O)c1 257303530 SHPHWNLHQKFSPK-JOCHJYFZSA-N 451.527 1.849 0 40 JDAB Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)c2ccc(OCCN3CCCC3=O)cc2)[C@@H]1O 257326787 WYOLRCIQVOQFFU-WFXMLNOXSA-N 479.541 1.294 0 40 JDAB C[C@]1(C(=O)N2CCOCC2)CN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)CCO1 257327687 XCGUHHZVDLVXNQ-JOCHJYFZSA-N 462.547 1.761 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(C(=O)COc3cc(C)nc4c(C)cccc34)CC[C@@H]2O)CC1 257330914 XQOUAXSVSJWCJM-VXKWHMMOSA-N 454.571 1.746 0 40 JDAB O=C1N[C@@H]2CN[C@@H](C2)C(=O)NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc31)CC[C@@H]2O 514287459 DJPZOGKXTIYGHF-LPVXIZACSA-N 465.550 1.621 0 40 JDAB O=S1(=O)C[C@H](O)[C@@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(Br)cc2)C1 575420559 CSZJUCGBOZUIGN-HOTGVXAUSA-N 462.343 1.508 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2C(=O)C(Cl)(Cl)Cl)c1 575425975 JVWPRMXZOSNIME-CBAPKCEASA-N 499.177 1.669 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5cccnc5F)ccc4OC[C@H]3C2)cn1 1772594486 FIDPCCDRFWXJCK-MRXNPFEDSA-N 486.529 1.327 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1)C2=O 3378311 JVKAQGZYMPHOHK-QKVFXAPYSA-N 467.425 1.588 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 3439943 RDISZFSROKZLBI-QGZVFWFLSA-N 452.554 1.894 0 40 JDAB CC[C@@H](c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)N(C)C 3551781 GIQMOMHXMXDOAT-HNNXBMFYSA-N 471.587 1.294 0 40 JDAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 9054092 PFOBVZKPICNSBX-GOSISDBHSA-N 475.542 1.876 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3OC)CC2=O)c1 9525906 IBMYOSXKMAQKMV-HNNXBMFYSA-N 471.466 1.388 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 9540388 NGGGRCIZLYDFTH-NYHFZMIOSA-N 494.570 1.155 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 9576579 XRMGIJYSSPWSFF-LJQANCHMSA-N 481.958 1.518 0 40 JDAB CC(C)CCn1c(CN2CCC[C@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 9731473 ISHQLNCXKDDYAM-SFHVURJKSA-N 452.559 1.678 0 40 JDAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1S(=O)(=O)NC1CC1 9783152 CFRIBVHPYXJMKP-UHFFFAOYSA-N 485.609 1.344 0 40 JDAB O=C(Cn1nnc(COc2ccccc2)n1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9831823 MLSWGIKNEYVHDI-UHFFFAOYSA-N 466.483 1.482 0 40 JDAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12538218 DLZPUCDGCMDBQB-UHFFFAOYSA-N 475.523 1.391 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 12562642 ZKLHUSZTHJNUTH-UHFFFAOYSA-N 499.636 1.808 0 40 JDAB Cc1cccc(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 13039135 BHFRIVPRXOFIFK-UHFFFAOYSA-N 473.574 1.610 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 15879779 NRYZZAFNMMUPPA-UHFFFAOYSA-N 452.558 1.474 0 40 JDAB COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 17333279 IPUUNYQWLZUQLF-UHFFFAOYSA-N 473.595 1.998 0 40 JDAB CC(C)CNC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 19940529 WXGOLVXQFLUVJF-UHFFFAOYSA-N 460.600 1.964 0 40 JDAB COc1ccc2sc(N3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)NCCN4CCOCC4)[C@@H]5C3=O)nc2c1 20621988 ZHGXIFFJNWUJCY-DYVMYPEFSA-N 470.551 1.040 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 22928279 OSIGTTDLVGIISD-NRFANRHFSA-N 471.579 1.753 0 40 JDAB Cc1cccc(N2CCN(CCNC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 23194319 RYSCRWCDIZCGJM-JXMROGBWSA-N 498.649 1.968 0 40 JDAB COCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(C)c(Br)c2)c1=O 32810224 KYTMIPSSFOQSIS-UHFFFAOYSA-N 494.390 1.939 0 40 JDAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(CC(=O)N2CCCCCC2)CC1 36369738 RDHFBGWNHMEKII-UHFFFAOYSA-N 467.570 1.268 0 40 JDAB biogenic O=S(=O)(NC[C@@H]1CCCO1)c1cccc2c(S(=O)(=O)NC[C@H]3CCCO3)cccc12 38711153 YIZYSVPDIYXLRV-IYBDPMFKSA-N 454.570 1.754 0 40 JDAB CN(c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1)S(C)(=O)=O 38856636 UDOLAPNFMKMABB-QGZVFWFLSA-N 473.960 1.902 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(C)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 100253333 YJFZFCJZWKCSLL-SRCYTUNASA-N 461.518 1.898 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222802299 MSNYZSRXPUFGSW-INIZCTEOSA-N 463.556 1.633 0 40 JDAB CN1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3 253399296 IVDTXNDFLSMUNS-ALJFMCDRSA-N 479.577 1.917 0 40 JDAB O=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@H]1C(=O)OCc1cccnc1)[C@@H](C(=O)O)[C@@H]2C(=O)OCc1cccnc1 254505141 UKHOJWHYTHWJTO-UEDNIHKISA-N 466.446 1.713 0 40 JDAB CN1CCN([C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]2O)CC1 257313430 USIRMJRDBWHNJI-DQEYMECFSA-N 482.625 1.702 0 40 JDAB CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1 989369 UICKFOSHJDTVKD-QHCPKHFHSA-N 458.467 1.799 0 40 JDAB biogenic CC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 1365425 WPVMHLNLTHVAEM-QGZVFWFLSA-N 454.512 1.904 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCC2)c(C)c1 3017124 WKAJDECBIBSMPQ-LJQANCHMSA-N 451.589 1.914 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 4388417 HQJYBEJZCHGQLI-QFIPXVFZSA-N 463.542 1.503 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1 8693839 BOSQPBFTYGFYOJ-KBXCAEBGSA-N 475.976 1.526 0 40 JDAB C[C@@H]1Oc2ccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)cc2NC1=O 9494681 NZDUDEVZICLCQN-NSHDSACASA-N 453.484 1.913 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2C)cc1OC 9577265 YYPYEJSABPMGOA-OAQYLSRUSA-N 491.566 1.182 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 9885322 PIMFCWLYLHPEMW-FQEVSTJZSA-N 457.552 1.742 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc3ccccc3c2)cc1 10000178 SFCXJMCYMZXKLD-UHFFFAOYSA-N 454.504 1.969 0 40 JDAB O=C(NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cc(=O)c2ccccc2o1 12163345 GZPREIBOIIZELN-UHFFFAOYSA-N 456.524 1.460 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)F)cc3)CC2)cc1C(N)=O 12798480 LHDHFHRHOXSSTB-UHFFFAOYSA-N 456.471 1.765 0 40 JDAB CCCCCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 12898861 HIPCFDOXSJAFBS-HGJKNBTDSA-N 450.561 1.387 0 40 JDAB biogenic Cc1ccccc1OCC(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13039134 UZHJEKWREYFRSQ-UHFFFAOYSA-N 473.574 1.610 0 40 JDAB CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565554 MDTFLBJOLGVLCP-JOCHJYFZSA-N 461.570 1.754 0 40 JDAB CCCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=O 14234960 VEQLVOJNCLXIQB-ZDUSSCGKSA-N 455.562 1.122 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)CCNC(=O)CCC(=O)c1cccs1)[C@H]1CCS(=O)(=O)C1 21732124 STBUPWSVTAKGKW-CABCVRRESA-N 472.585 1.185 0 40 JDAB Cc1ccc(Cn2c(=O)c3c(nc4n(CCN5CCOCC5)c(C)c(C)n34)n(C)c2=O)cc1 22409208 RPXLJWPTXLZONK-UHFFFAOYSA-N 450.543 1.455 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@@H]1CCCN1C(=O)c1cccs1 23041384 VBYIWQSXHXFTMW-KRWDZBQOSA-N 463.581 1.690 0 40 JDAB COc1cc(Cn2c(=O)c3c(N4CCN(C(=O)C5CC5)CC4)ccnc3n(C)c2=O)cc(OC)c1 23108510 VPGMJAIWTAXAPF-UHFFFAOYSA-N 479.537 1.219 0 40 JDAB COc1ccc(Nc2nc(COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cs2)cc1 23515468 ZNUGKWXXONTUNK-UHFFFAOYSA-N 456.484 1.386 0 40 JDAB C[C@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C[C@H](C)O1 25571982 FPLFGQZHLGUBDH-ROUUACIJSA-N 466.604 1.355 0 40 JDAB CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)OC(=O)[C@H]3O[C@]321 31499957 DZWMSKKYNYZQTC-BAVACYCRSA-N 486.517 1.761 0 40 JDAB biogenic COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccccc21 100876262 NRWCTFUNTKHBJV-DQRAZIAOSA-N 475.548 1.638 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC[C@@H]3CCCO3)CC2)cc1 101468819 HNFKLBINOPWSCS-SCTDSRPQSA-N 467.588 1.191 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222624358 WCEAPEOBHAQRSF-HNNXBMFYSA-N 468.526 1.741 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1 225360567 RLHWPDVMQDWDPU-JTQLQIEISA-N 462.600 1.904 0 40 JDAB O=S1(=O)NC[C@H](O)CN(Cc2ccccc2Cl)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 253403225 PPHMZJAZYVBVCE-YPIYEQTHSA-N 497.013 1.376 0 40 JDAB CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)Nc1ncc(Cc3ccc(F)cc3)s1)C[C@@H]2O 257339602 ZCKVQUQJTVTPQF-RXVVDRJESA-N 482.603 1.672 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@@H]12 408917838 BULSXQMQOGZROT-GJRWTSMGSA-N 497.241 1.557 0 40 JDAB Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(I)cc1 409200163 GUOMJGOCHCVGDY-UHFFFAOYSA-N 473.340 1.983 0 40 JDAB CCCCNS(=O)(=O)c1cccc(NC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1 514358663 JUAQVZMTXYMKNC-UHFFFAOYSA-N 465.620 1.927 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c(C)c1 575425176 PSZOMNAWVQUGSV-GHMZBOCLSA-N 463.792 1.234 0 40 JDAB Cc1ccccc1-c1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 8598726 BKSXSIPUNPGVCC-AWEZNQCLSA-N 455.540 1.390 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 9052984 QNFRBDNOJMQHGE-UHFFFAOYSA-N 478.571 1.905 0 40 JDAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc3ccccc3c2)CC1 9088993 RKCCHEKUKKOBIS-IBGZPJMESA-N 478.553 1.158 0 40 JDAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC12CC3CC(CC(C3)C1)C2 9138407 CMZGJUUQLYOULL-UHFFFAOYSA-N 482.624 1.940 0 40 JDAB CNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1 9208931 XNWVTSSYVIEPJB-UHFFFAOYSA-N 498.656 1.932 0 40 JDAB CCOC(=O)N1CCN(C(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 9860550 NDZHZRXFTONPSB-DLBZAZTESA-N 466.585 1.210 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccc([C@@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9884581 OVGXWYZWVIUDPN-YLJYHZDGSA-N 495.580 1.995 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 10188038 CYASNYGPDSFPMG-UHFFFAOYSA-N 473.492 1.061 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 12140283 DHSRKHRNYPKJHO-GOSISDBHSA-N 476.580 1.442 0 40 JDAB C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)C1 12289095 RBUDXNXLESLDQU-GDBMZVCRSA-N 461.950 1.763 0 40 JDAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)N1CCN(CC(=O)N2CCCC2)CC1 12690349 OWMANBHJGRXYLB-UHFFFAOYSA-N 499.519 1.420 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN3C(=O)NC4(CCCCC4)C3=O)C2)cc1 12795803 YYIGRLIHJSRNKT-HNNXBMFYSA-N 464.544 1.382 0 40 JDAB CC(C)[C@H](OC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)C(=O)NC(N)=O 12908091 BRHUFESZNCKVMP-AEFFLSMTSA-N 465.503 1.478 0 40 JDAB O=C1Nc2ccccc2O[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12975461 CIZASELTPQYEDG-FQEVSTJZSA-N 473.507 1.081 0 40 JDAB CCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13056556 CVMRFXOQYTXRFT-UHFFFAOYSA-N 484.534 1.788 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)c1 13100846 BLYGDCQHVBRVCU-UHFFFAOYSA-N 485.584 1.895 0 40 JDAB COC(=O)c1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 13557459 ZRMJIKUZPAYFKO-UHFFFAOYSA-N 486.531 1.389 0 40 JDAB COc1ccccc1CNC(=O)Cn1c(=O)c2sccc2n(CC(=O)N2CCCC2)c1=O 13607814 LVYDQOAUWJBQPO-UHFFFAOYSA-N 456.524 1.172 0 40 JDAB COc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccccc2)cc1Cl 13674125 WMUCNBWNDFLPEC-UHFFFAOYSA-N 451.932 1.845 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(c3ccc(CC)cc3)C2)c(=O)[nH]c1=O 14624360 ULXOXYKDHJZMNB-KRWDZBQOSA-N 471.558 1.514 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 20032594 FUXJAOXFRJAKKX-UHFFFAOYSA-N 493.538 1.969 0 40 JDAB Cc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)N2CCOCC2)o1 25399565 CLCYGGUXVULAGY-PZJWPPBQSA-N 477.583 1.849 0 40 JDAB CS(=O)(=O)c1ncc(Br)c(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)n1 27745443 XTQFDWPXNWDUBO-SNVBAGLBSA-N 478.346 1.065 0 40 JDAB COc1ccc(C(=O)NCCN2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NC(C)C 32809969 AQWZEPXVDPCLCE-UHFFFAOYSA-N 460.600 1.934 0 40 JDAB CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCN(C(=O)c4ccc5[nH]cnc5c4)CC3)cc(C(C)C)nc21 62577243 ZDYQIPPXCKUXOH-UHFFFAOYSA-N 489.536 1.703 0 40 JDAB COc1ccccc1N1CCN(C(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)CC1 95479590 UZXPCZAQCQTZDG-UHFFFAOYSA-N 456.543 1.047 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)nc(O)n3-c2ccccc2)cc1 95483856 QQFCYVYDRISIAF-LJQANCHMSA-N 480.424 1.935 0 40 JDAB CO[C@@]1(c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 147650626 YIVKIDWTTVMRBY-JZTXWIGVSA-N 480.941 1.372 0 40 JDAB in-vitro COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 408594002 RKFVVJHXDSMFEQ-UHFFFAOYSA-N 480.495 1.202 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 408693331 ONMNLESFIHNEMX-UHFFFAOYSA-N 494.522 1.772 0 40 JDAB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cc4c(=O)n(C)c(=O)n(C)c4nc3C[C@H]1C)C2=O 604404936 MENVDBAUYXSQTP-WBNWAKSLSA-N 485.880 1.692 0 40 JDAB biogenic CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccccc1 2144415 PHFSXCSUCQEIDH-NZCCEVMUSA-N 476.554 1.940 0 40 JDAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCN1C(=O)CSC1=O 4001728 SRQBRMYXWYTJQV-UHFFFAOYSA-N 477.520 1.456 0 40 JDAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 4162958 ZSQRVCOFFRLBDJ-UHFFFAOYSA-N 489.550 1.596 0 40 JDAB CC(=O)N[C@H]1[C@@H](O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O 4758389 BZGOJWNJJOAGMM-ZLILOBPGSA-N 463.530 1.939 0 40 JDAB C[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O 5706994 JQKDLXRWIRSXRG-YZVOILCLSA-N 457.483 1.324 0 40 JDAB CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccccc2OCC)c(=O)c3=O)cc1 8849414 CJTMWCZOFATDNK-UHFFFAOYSA-N 451.483 1.993 0 40 JDAB CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nnnn1-c1ccccc1 9015409 OOYACPMKHHWMRN-UHFFFAOYSA-N 489.565 1.828 0 40 JDAB Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 9324586 JGOMVRSOIMUTKI-UHFFFAOYSA-N 465.341 1.491 0 40 JDAB CCN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@H]1CCS(=O)(=O)C1 9510107 ZYBYXGIPPJETCC-LBPRGKRZSA-N 472.972 1.863 0 40 JDAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9576400 WAUOXBFAMMGQKS-LJQANCHMSA-N 483.949 1.691 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9580933 LKSQKIGMEJTXBL-UHFFFAOYSA-N 481.571 1.902 0 40 JDAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)[C@H]1COc2ccccc2O1 9642202 FAHIBVWPJACITH-OAQYLSRUSA-N 471.469 1.965 0 40 JDAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9981302 PXUKCKMDPAKFSS-GOSISDBHSA-N 465.506 1.703 0 40 JDAB COc1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C 10873554 GSDKHUOHJBIKTF-WMLDXEAASA-N 479.555 1.307 0 40 JDAB O=C(COc1ccccc1)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21 11666005 KAVPSKDGOSTWGT-UHFFFAOYSA-N 459.514 1.138 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)c1=O 12727395 YIOCWPDEVIBOHL-UHFFFAOYSA-N 466.336 1.240 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(=O)[nH]c1=O 13042114 RZTKKUMFZPFTDY-RUZDIDTESA-N 498.584 1.765 0 40 JDAB COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)c1 13564877 GFJGSUVDKGGBHQ-OAQYLSRUSA-N 455.559 1.943 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)cc1 14242341 UEFQSRDXPCNLGG-FQEVSTJZSA-N 459.524 1.569 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 14898992 DDGLLCFAZCRXPM-UHFFFAOYSA-N 453.425 1.834 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 16024681 DGURENURTFDDPW-CHASEMBWSA-N 499.951 1.701 0 40 JDAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 17063742 HQCJYWKQCGJVHZ-UHFFFAOYSA-N 480.340 1.890 0 40 JDAB O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 17190801 VRYMBZNALYMWCW-UHFFFAOYSA-N 455.536 1.434 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)NCCc2ccccc2)CC(=O)N3)C1 19821462 AVSUBFDOBAGCCF-IAGOWNOFSA-N 467.526 1.334 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc(C(=O)OC)c1 20245396 GHRKEDLZQOGUEV-UHFFFAOYSA-N 467.475 1.650 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1 20676622 JXUFHHUKKNJUQC-OAQYLSRUSA-N 453.518 1.304 0 40 JDAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 22405909 XEWZLJUNHALKTO-JKSUJKDBSA-N 464.613 1.588 0 40 JDAB O=C(CN1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)CC1)NCc1ccccc1 22600465 PJFADUKXKAXAGO-IPJJNNNSSA-N 459.616 1.173 0 40 JDAB COCCN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24764844 QZNIMDFMXJQTSY-UHFFFAOYSA-N 458.515 1.029 0 40 JDAB CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2N)c1 32957287 YWRJRRLWGUZGQE-UHFFFAOYSA-N 468.511 1.918 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)N1CCO[C@@H](C)C1 40024247 JOCVXMONFBZPRH-SUMWQHHRSA-N 477.377 1.543 0 40 JDAB C[C@@H](C(=O)NC(=O)NC1CCCCC1)N(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 48260308 YSADSXDFEZQTLC-INIZCTEOSA-N 453.584 1.545 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 57607820 GRSZPNRTLXEAFG-SFHVURJKSA-N 456.503 1.268 0 40 JDAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(C(=O)c4ccco4)CC3)=C2C(=O)OC)ccc1O 67285762 WIJYAMAMPCPUAJ-OAQYLSRUSA-N 484.509 1.623 0 40 JDAB CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)c1ccc2c(c1)CCO2 90607300 XMUAYSSJAGGRCI-NRFANRHFSA-N 486.594 1.691 0 40 JDAB CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14 103930570 XTLROSDJDZHIIK-VJDXUYDLSA-N 479.614 1.291 0 40 JDAB O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 170591494 BUAUQSRAMCNOPK-LELZANKISA-N 479.279 1.401 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222564114 PXAPTRBTNPRGMV-CQSZACIVSA-N 481.958 1.998 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccccc2)cc1OC 408617192 ILNNTANSRZXDFY-UHFFFAOYSA-N 463.556 1.348 0 40 JDAB C[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704512 OTJXXNYSEXBYCN-CQSZACIVSA-N 483.568 1.647 0 40 JDAB NC(=O)C1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 409173170 LOZHDRNZPDBJTL-UHFFFAOYSA-N 477.514 1.516 0 40 JDAB CNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCN4CCOCC4)c(OC)c3)C2)ncn1 585272423 KUXGMCGGYJTNNJ-RUZDIDTESA-N 486.617 1.359 0 40 JDAB CN1CCC(NC(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)CC1 643576230 YLUVVKVYVMQWDA-UHFFFAOYSA-N 467.570 1.851 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(S(=O)(=O)C1CCOCC1)C2 1549167816 RREKSYHUZKYFNO-NRFANRHFSA-N 491.610 1.056 0 40 JDAB CN(C)Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 2037836214 TZDNREBLYFWDIF-MRXNPFEDSA-N 463.589 1.839 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCOCCOCC2)c2ccccc2)cc1 859437 ADAIKZKWDUFAGY-QFIPXVFZSA-N 462.568 1.907 0 40 JDAB C[C@@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 3318837 LCCQEXWNPNMFON-OAHLLOKOSA-N 450.488 1.881 0 40 JDAB Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1-c1cccs1 3356117 QBLADEIDOOJGLR-UHFFFAOYSA-N 499.043 1.999 0 40 JDAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](Oc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4726353 ZMDAFLOBPVBFSZ-LAAXVVMPSA-N 496.465 1.080 0 40 JDAB O=C(NCCCCCCNC(=O)NS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 4945963 VXHROGRVQMJGNU-UHFFFAOYSA-N 482.584 1.923 0 40 JDAB COC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 5575065 UXKXOAYJNUSFRF-RBUKOAKNSA-N 473.551 1.748 0 40 JDAB NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1 8860878 PCRXHFXGCKHRNZ-UHFFFAOYSA-N 491.570 1.731 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)n(C)c1=O 9058183 POXVOFOHYBSIIX-UHFFFAOYSA-N 467.507 1.500 0 40 JDAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9510004 DTIQJNFWUAHBPG-UHFFFAOYSA-N 489.550 1.782 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1 9634918 LZGMUUZHAOMMEL-UHFFFAOYSA-N 483.955 1.989 0 40 JDAB CN(C(=O)CNc1ccccc1N1CCOCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9882445 KDLZMVVKYZZDQD-UHFFFAOYSA-N 464.526 1.079 0 40 JDAB Cc1ccc(OC[C@@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10386143 UAJSCXVBSHMMJT-SFHVURJKSA-N 455.559 1.727 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccccc2F)CC1)S(=O)(=O)c1ccccc1)c1ccco1 12374394 FJSAYDWALSRBEF-JOCHJYFZSA-N 499.520 1.933 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 12548123 MLNUXUZUBISEGS-UHFFFAOYSA-N 484.534 1.933 0 40 JDAB O=S1(=O)CC[C@@H](c2nn(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c(=S)o2)C1 12889207 ALXRSDNJGWPOCX-CYBMUJFWSA-N 476.577 1.211 0 40 JDAB O=C(NC1CC1)[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12975630 NERCEUSPYLXMML-QFIPXVFZSA-N 470.595 1.416 0 40 JDAB COCCN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13002491 CLJUDQAIMMVMFM-UHFFFAOYSA-N 492.532 1.422 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1C 14016278 DDIRJMJMHZOQHP-MRXNPFEDSA-N 453.586 1.551 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cccc(Br)c1 14115155 KGYKGFGPNLEYQY-UHFFFAOYSA-N 480.384 1.853 0 40 JDAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 14142256 JEFCAWPYQZSXAA-XOBRGWDASA-N 487.534 1.727 0 40 JDAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)C(=O)NC(N)=O 22240301 VDHFTDRSARAFTA-HNNXBMFYSA-N 463.585 1.264 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O 23955669 OLTDOAMHQLHNEW-UHFFFAOYSA-N 472.549 1.368 0 40 JDAB CCCCOc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc1 34867700 QSLOSEKWXKFANW-UHFFFAOYSA-N 457.531 1.675 0 40 JDAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c[nH]c2c1 36359363 KRRDAVFDTWAJSE-HSZRJFAPSA-N 484.601 1.280 0 40 JDAB Cn1c(=O)n(C)n(-c2ccc(C(=O)NC3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)c1=O 40150398 YKISDGXJRRDNLN-UHFFFAOYSA-N 476.459 1.687 0 40 JDAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCC(C(N)=O)(N3CCCCC3)CC2)=C1C(=O)OC 67689710 DNDYQSLRQSZQSO-JOCHJYFZSA-N 499.612 1.672 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 217368771 ZNSJKSGSZMLRQF-HKNOCEQDSA-N 486.473 1.238 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225084912 VSQGRVBAIASMOA-UHFFFAOYSA-N 463.537 1.342 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccc3oc(C)cc3c2)CCCCOC[C@H](O)[C@@H]1O 643584992 NGGNKLSCGRMYJQ-XWGVYQGASA-N 476.570 1.969 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(=O)n(C)c1=O 3311783 IZAAKMGZXUPGIS-UHFFFAOYSA-N 463.519 1.399 0 40 JDAB CCOC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)OCC)[C@H]1OC(=O)OCC 5431609 RAUMNXABQQIEJC-UVPYHEFZSA-N 480.419 1.463 0 40 JDAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N1CCNC1=O 9167255 UKTONDUYTZCJED-UHFFFAOYSA-N 451.530 1.555 0 40 JDAB Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCCO5)c(-c4ccc5c(c4)OCO5)cn23)n(C)c1=O 9307686 RAXGWUKONMUABO-UHFFFAOYSA-N 473.445 1.843 0 40 JDAB COCCNC(=O)CSc1ccccc1C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 9508188 LYHXZJNFJPLVRQ-CQSZACIVSA-N 451.570 1.680 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)c(C)c1 9576975 RLOIONDYEKMHFA-FQEVSTJZSA-N 477.558 1.921 0 40 JDAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9883784 ZQRNFEGYDDDFMI-UHFFFAOYSA-N 472.475 1.609 0 40 JDAB NC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 12604725 GQXWJJGNVXPDQP-CQSZACIVSA-N 469.523 1.904 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 13031999 GOPQNNZVOSZDSK-UHFFFAOYSA-N 486.594 1.412 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1C 13041619 LBVKEYQIUFXOAW-ZDUSSCGKSA-N 499.973 1.802 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 17052616 OXCKPJGOIGAMCY-UHFFFAOYSA-N 483.637 1.682 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccccn2)CC1 19077483 NHCXJOZNXGLZQQ-GOSISDBHSA-N 460.585 1.738 0 40 JDAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 20020644 IDPVUPRBIPUVAD-UHFFFAOYSA-N 450.513 1.420 0 40 JDAB COc1ccc(C)cc1CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 22282844 DLDVURXNNVSCOL-UHFFFAOYSA-N 474.583 1.311 0 40 JDAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC1CC1 22851617 PCDODIQVWFHNCJ-HXUWFJFHSA-N 454.502 1.813 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)cc1 28417948 HMRFNDIJTXJDNH-UHFFFAOYSA-N 460.430 1.634 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 30064506 IRYBPGWXGBXZGQ-MRXNPFEDSA-N 483.637 1.988 0 40 JDAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 35355407 VHJRJMPKTVWRKT-FQEVSTJZSA-N 476.986 1.975 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(S(N)(=O)=O)ccc21 100876695 ZOCKKOPSWXMFCV-UZYVYHOESA-N 469.928 1.683 0 40 JDAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@H]34)[C@@H]21 101273473 XNRLJPMDYCDMFV-OONHABJZSA-N 477.608 1.304 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222841947 UAYTVZOAGVKPLD-MRXNPFEDSA-N 493.582 1.642 0 40 JDAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223468125 NRPROLGWERJPJO-OAQYLSRUSA-N 465.547 1.550 0 40 JDAB O=C(c1cnc[nH]1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578389 VCEUKNFFUPDPTG-XZOQPEGZSA-N 484.597 1.973 0 40 JDAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCc2ccccc21 3365065 RTUDPPGHNODMOE-DJJJIMSYSA-N 452.916 1.500 0 40 JDAB CN(CC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)C1=NS(=O)(=O)c2ccccc21 8704895 LJAOWGHTWLAGTN-FQEVSTJZSA-N 482.562 1.874 0 40 JDAB Cc1c(C)c2c(OCC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)cc3c(c2oc1=O)CCC(C)(C)O3 8765146 QDOIFKYYMQIJMM-LSDHHAIUSA-N 465.524 1.166 0 40 JDAB biogenic COc1cc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C 9055983 YTBJTQOOCXPHJH-UHFFFAOYSA-N 450.513 1.646 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 9376370 LZKQEOXXTPOPDU-UHFFFAOYSA-N 455.514 1.172 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2nc3nc(C)cc(C)n3n2)c1 9509860 QJUWIEIQKJWOON-UHFFFAOYSA-N 487.586 1.861 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 11555275 BFEOKEGTJKFQKA-HNNXBMFYSA-N 469.585 1.621 0 40 JDAB COCCN(C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)[C@@H]1CCS(=O)(=O)C1 11990889 YXEBFXDPQZBHGF-CYBMUJFWSA-N 473.345 1.097 0 40 JDAB C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCC(F)(F)F 12789026 PSZXIFDPOBGRDX-DGCLKSJQSA-N 466.434 1.221 0 40 JDAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 12805016 AXNULQHEHNRBHN-HUUCEWRRSA-N 476.580 1.974 0 40 JDAB Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc21 12914059 OYUONZCQIWSDRL-UHFFFAOYSA-N 493.383 1.636 0 40 JDAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 12926934 BMRYHWSFTXKYRK-UHFFFAOYSA-N 469.560 1.659 0 40 JDAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2)CC1 13128857 GBYZOJFOQKSVHI-UHFFFAOYSA-N 492.623 1.660 0 40 JDAB COC(=O)c1cccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1 13505899 SZJYIAWVMQPETH-GOSISDBHSA-N 472.498 1.817 0 40 JDAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(c2cc(C)nc3ncnn23)CC1 13565674 WTEZATIAXFQQDQ-IBGZPJMESA-N 451.531 1.274 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1csc(N2CCCC2=O)n1 15092126 DDGVAOUCBOBISI-UHFFFAOYSA-N 464.569 1.780 0 40 JDAB Cn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)c2ccccc2c1=O 17192041 MCHHDHMDSUHJHK-MRXNPFEDSA-N 455.474 1.901 0 40 JDAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 20032720 VABHKAXRLVCROY-UHFFFAOYSA-N 495.623 1.949 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 21265504 QZZWOEGJQBBLGL-UHFFFAOYSA-N 486.594 1.956 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(Br)c1 22228901 KUZQYWVAFGBRTK-UHFFFAOYSA-N 482.356 1.725 0 40 JDAB Cc1sc2nc(CN3CCN(CC(=O)N4CC(=O)Nc5ccccc54)CC3)[nH]c(=O)c2c1C 22247258 QVRYXBYUUOLWPT-UHFFFAOYSA-N 466.567 1.704 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cn2c(C)csc2=O)c1 22559545 WGYUXRWQGIQDFD-UHFFFAOYSA-N 468.601 1.724 0 40 JDAB C[C@@H](OC(=O)CCn1cnc2ccccc2c1=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32850585 UMBUNUHHWBGHMX-GOSISDBHSA-N 498.561 1.251 0 40 JDAB CCn1c(CN2Cc3ccccc3C[C@H]2C(N)=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 35489039 PLUXSDKPDVXWMW-QFIPXVFZSA-N 483.594 1.489 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3nn(Cc4ccccc4)cc3Cl)CC2)cn1 36007529 AIWYECKXYCHAFI-UHFFFAOYSA-N 477.978 1.263 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C1=O)CC2 65562962 RFNHNVPEONEFRF-XMMPIXPASA-N 466.494 1.155 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@H](C)N3C[C@@H](C)O[C@H](C)C3)c2c1 65594760 MVDDUEDJYQUFAW-GVDBMIGSSA-N 478.615 1.786 0 40 JDAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 108964342 WYQKVUNRNHVFKX-ROUUACIJSA-N 462.641 1.807 0 40 JDAB CCCC[Sn](CCCC)(OC(=O)[C@H]1CCC(=O)N1)OC(=O)[C@H]1CCC(=O)N1 195998402 MPDSKQBYIDMGJJ-AGJQGWBYSA-L 489.157 1.672 0 40 JDAB COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1 222891941 NYEHMDXZWNLUOF-OAQYLSRUSA-N 474.535 1.607 0 40 JDAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 224338885 ZUKLPMYTCBKEKK-QGZVFWFLSA-N 473.617 1.028 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(C(=O)Cn3c(=O)cc(C)c4cccc(C)c43)CC[C@@H]2O)CC1 257274432 NLBAUYWPLYOSIF-VXKWHMMOSA-N 454.571 1.134 0 40 JDAB C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703767 GXADGJURVSCYGH-INIZCTEOSA-N 489.550 1.723 0 40 JDAB COCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](/C=C\COc3ccccc3C1)C2 514287457 DGIWXOHTKOBISP-BQNLEMKZSA-N 498.624 1.239 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)c3ccnn3C)CCO2)ccc1Cl 585283501 FOQDVJMRSBWTOV-QHCPKHFHSA-N 476.961 1.921 0 40 JDAB NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 2633381 LREIZVPNWHFRTC-UHFFFAOYSA-N 455.895 1.632 0 40 JDAB COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1 6973596 HFNSJRGSEPDTNR-UHFFFAOYSA-N 457.487 1.935 0 40 JDAB CC(C)Cn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1N1CCOCC1 8746076 FTTIOQOIVZDJGC-UHFFFAOYSA-N 464.592 1.051 0 40 JDAB COc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 8881039 SJDHUTQZLXDDKB-UHFFFAOYSA-N 477.539 1.515 0 40 JDAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9216846 GBOMEMCVABCFMW-UHFFFAOYSA-N 454.512 1.984 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9605880 PFMKKAUJTJZOQO-LSDHHAIUSA-N 493.655 1.968 0 40 JDAB C[C@@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)NCc1ccc2c(c1)OCO2 9671120 GQSMYHCQILRWQF-OAHLLOKOSA-N 499.545 1.824 0 40 JDAB C[C@@]1(NC(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)CCS(=O)(=O)C1 9683184 XQGMKZIZSLRUPJ-HOYKHHGWSA-N 486.546 1.979 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC(=O)Nc1c(C)nn(C)c1C 9952738 VKIUADWUJATXQU-UHFFFAOYSA-N 477.587 1.979 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 11317387 OCWPTMMGELBIDH-QHCPKHFHSA-N 452.467 1.565 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 12884720 HCLOSYLWBIWBTE-UHFFFAOYSA-N 464.544 1.576 0 40 JDAB Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c(=O)n(-c2ccccc2)n1C 13148267 RLFNNLXISIFFRV-DLBZAZTESA-N 466.494 1.996 0 40 JDAB CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O 13152098 YAAZDVWYKQUGLX-PUEAKQSFSA-N 481.785 1.705 0 40 JDAB biogenic COc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503167 KXOODNRMOPEZDW-KRWDZBQOSA-N 479.530 1.441 0 40 JDAB COc1cccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1 13503258 PBTOOYJPHVVIBB-IBGZPJMESA-N 495.985 1.955 0 40 JDAB COc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl 13858128 ATQJLCVEJLREMI-UHFFFAOYSA-N 467.975 1.992 0 40 JDAB CN(C)C(=O)[C@H]1CN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2O1 15201829 HKDLNASHCIEWDG-HXUWFJFHSA-N 482.562 1.730 0 40 JDAB O=C(CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)N1CCNC1=O 22805285 UEYCVXDQFJVUQV-UHFFFAOYSA-N 458.569 1.383 0 40 JDAB COc1cc2nc(N3CCN(C(=O)[C@@H]4CO[C@@H]5CCCC[C@@H]5O4)CC3)nc(N)c2cc1OC 26891960 RXUYNJOXYUSQEV-UWVAXJGDSA-N 457.531 1.604 0 40 JDAB COc1cc(C(=O)N2CCC[C@@H](S(N)(=O)=O)C2)ccc1OCC(=O)Nc1ccc(F)cc1 32912037 KPMQVAZHTKLURL-QGZVFWFLSA-N 465.503 1.745 0 40 JDAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 33675275 IIMYUJKTZYIXGP-CQSZACIVSA-N 462.557 1.957 0 40 JDAB CC[C@@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 34896570 IVJOFDDTLYRPFG-IVZHQMGZSA-N 451.545 1.276 0 40 JDAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)OCO2 37185718 CLZKHLOTBZRPPL-INIZCTEOSA-N 489.550 1.370 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@H]1CCCN1C(=O)c1ccccc1 40058943 IGAGBZSFWLJJOI-HXUWFJFHSA-N 457.552 1.629 0 40 JDAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ncccn3)CC2)=C1C(=O)OC 57415781 LCDNXIYGONENDC-FQEVSTJZSA-N 452.515 1.479 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)N4CCCC4)CC3)CC2)o1 62566677 KSHIVDUBGCPTJD-UHFFFAOYSA-N 495.598 1.718 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222849725 MFABQQYULQLORR-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 222880780 DEOHXRXBMHSQCT-UHFFFAOYSA-N 453.586 1.273 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222890925 RILOKNXEUZCGHH-SFHVURJKSA-N 461.584 1.975 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O 223041756 QAIKBJRTFDAFJG-NRFANRHFSA-N 461.584 1.017 0 40 JDAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1OC 223613190 UBCCJXQSRQGLAK-UHFFFAOYSA-N 467.525 1.978 0 40 JDAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1 224461367 CULXQKWSCMTBPB-UHFFFAOYSA-N 475.567 1.353 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@H]4CCCCN4)CC3)n2)[nH]n1 257315544 VBWWGLIQSHLTSV-HXUWFJFHSA-N 481.649 1.927 0 40 JDAB CS(=O)(=O)c1ccc(CN2CC3(C2)CN(C(=O)c2ccccc2)C[C@@H]2C[C@@H](O)CN23)cc1 514290420 YVKTUBNIRNWPHW-LEWJYISDSA-N 455.580 1.236 0 40 JDAB biogenic,in-vitro COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)C2=O)cc1 524731126 KWVYRAROAXPTLT-LCLWPZTBSA-N 454.527 1.365 0 40 JDAB biogenic O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575424580 BLGVQSCHRXYCHE-HOTGVXAUSA-N 459.929 1.387 0 40 JDAB COc1cc(OC)c(S(=O)(=O)n2nc(C)cc2C)cc1S(=O)(=O)n1nc(C)cc1C 1615547676 UZRQOSFDZJTFGF-UHFFFAOYSA-N 454.530 1.804 0 40 JDAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCCO)C(=O)c2snc(C(N)=O)c2N)cc1 7059531 MIPGFKUWGNYMRD-GOSISDBHSA-N 475.571 1.458 0 40 JDAB Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](CO)NC(=O)c1ccccc1 9594220 GHUQLDHXHFAQCQ-INIZCTEOSA-N 455.496 1.708 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9613049 COUWFVFMLAUVRO-NRFANRHFSA-N 493.607 1.423 0 40 JDAB COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1 9613145 AKDGDGPDLFJFOU-UHFFFAOYSA-N 492.550 1.839 0 40 JDAB CCCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)[C@H]1CCS(=O)(=O)C1 12748415 XVFPSTJJYWEORJ-SJORKVTESA-N 458.602 1.522 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3OC)CC2)cc1 13608362 OXVWWDYYNQHNIL-KRWDZBQOSA-N 489.594 1.926 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)c1 14607027 PEHHYGPQGWWIJX-IBGZPJMESA-N 455.490 1.848 0 40 JDAB Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1[C@H]1CCS(=O)(=O)C1 15279079 NGMUISFEYZRKMA-KRWDZBQOSA-N 468.553 1.876 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC 15321652 IMLDTLAADAGHEZ-UHFFFAOYSA-N 481.527 1.800 0 40 JDAB Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)c1 20101159 HGKRLCVUWFVURM-HSZRJFAPSA-N 463.582 1.468 0 40 JDAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@H]2[C@@H]1C 20466749 SCMVAECNQQOIMJ-JEQZQPOGSA-N 453.624 1.025 0 40 JDAB biogenic,in-vitro COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 20611493 WRKDYLMLFCNVHJ-XQNUDUSMSA-N 468.897 1.145 0 40 JDAB biogenic Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1C 20802910 PNIHVPMWVDOSGD-HXUWFJFHSA-N 481.553 1.010 0 40 JDAB Cn1c(=O)c2c(ncn2CCOC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)n(C)c1=O 21840121 QWGAPNWMHQTYTA-UHFFFAOYSA-N 454.483 1.260 0 40 JDAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccc2c(c1)OCCCO2 22790211 GJLILXDUVXFVQI-UHFFFAOYSA-N 455.540 1.674 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)NCC1(N2CCOCC2)CCCCC1 23718644 JRTQCWKFLJXJGA-UHFFFAOYSA-N 499.077 1.798 0 40 JDAB O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c[nH]c2c1 31818371 MONMAHLZYKIINR-QHCPKHFHSA-N 485.541 1.337 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCNC3=O)ccc2Cl)C[C@@H](C)O1 32776125 SLYJOJJQQVAOOV-XQQFMLRXSA-N 473.935 1.235 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222625456 ZGHOJVFOYZEWSW-HNNXBMFYSA-N 461.515 1.914 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 409318423 WMDANWZCSZWXGO-UHFFFAOYSA-N 480.495 1.682 0 40 JDAB COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C4CCC4)CC3)c3c1OCO3)CCN(C)C2 524730009 RAZSKFXDIOLZGJ-UHFFFAOYSA-N 451.545 1.045 0 40 JDAB biogenic COCCC(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 585285810 MQLFYQYMGRYCMD-HSZRJFAPSA-N 467.994 1.825 0 40 JDAB CC(=O)Nc1cc(NC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)ccc1C 596354264 JUJVDOSFLXEQTO-UHFFFAOYSA-N 487.538 1.823 0 40 JDAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CN2CCC(C(N)=O)CC2)Cc2ccccc21 643564992 AWXRQYPSFWSXGB-UHFFFAOYSA-N 487.645 1.306 0 40 JDAB COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2cn(C)nn2)Cc2ccccc21 643566313 WRZUJVDNGDXRLA-UHFFFAOYSA-N 470.574 1.322 0 40 JDAB CCCn1nccc1C(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2 643566441 QNXZJTZSOCVEDI-LEWJYISDSA-N 470.570 1.379 0 40 JDAB COCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](C=CCOc3ccccc3C1)C2 958317914 ZMKKBUFVZWXZOK-JAXLGGSGSA-N 485.581 1.058 0 40 JDAB COC(=O)c1ccc(/C=C/C(=O)N(CCCO)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 3428018 VPTLKOJZDWTFET-JLHYYAGUSA-N 478.505 1.383 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2N)c1 3445656 ZPOXNAKPSVAKSI-UHFFFAOYSA-N 465.561 1.717 0 40 JDAB CC1=NN(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3nccnc3N)cc2)C(C)(C)C1 5461038 TWUNBDFYJDVGCF-UHFFFAOYSA-N 459.532 1.290 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1c(C)nc2ncnn2c1C 8749750 WHYBDHYUUWARKH-UHFFFAOYSA-N 458.544 1.642 0 40 JDAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CSc1nn(C)c(=O)n(C)c1=O 8880061 LVHVBKYZKRBXOI-UHFFFAOYSA-N 467.500 1.845 0 40 JDAB COC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C2)CC1 9048051 WFTUADBOOKBPFB-KRWDZBQOSA-N 451.545 1.457 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1-c1ccc(O)cc1 9056814 IGSRVVMCWGJUQH-UHFFFAOYSA-N 490.567 1.428 0 40 JDAB CCCCCN(C(=O)CCC(=O)OCC(=O)NC(C)(C)C)c1c(N)n(CCCC)c(=O)[nH]c1=O 9544642 KBQJZUBTWTWQDA-UHFFFAOYSA-N 481.594 1.680 0 40 JDAB COc1ccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 9641940 SGELDASMIFCTLD-HXUWFJFHSA-N 459.568 1.720 0 40 JDAB CCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O 9662782 YZZSUSBKKYWUPV-UHFFFAOYSA-N 455.562 1.042 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)N[C@@](C)(CCc3ccccc3)C1=O)C2=O 11266086 JBZGEBQJBRVVPB-UJRRCDGMSA-N 455.515 1.462 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 12080762 HUJLHQDYNONSEY-GOSISDBHSA-N 451.932 1.428 0 40 JDAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(N3CCSCC3)nc(N3CCSCC3)n2)C1 12375252 GVHJEPXIVNDBHV-DLBZAZTESA-N 471.656 1.763 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 12529198 DJQKNSPKQICWJP-UHFFFAOYSA-N 479.580 1.744 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 12538255 VQQCKICFUBFRKA-UHFFFAOYSA-N 477.505 1.569 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H]2CCCN(c3cnccn3)C2)c(=O)[nH]c1=O 12897946 AHQAQIVYYUNLDL-GOSISDBHSA-N 479.541 1.005 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)cc1C(N)=O 12993175 QXAIOCZAUYWLEN-KBAYOESNSA-N 450.605 2.000 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 13057302 KOIXMACGNBMHRF-UHFFFAOYSA-N 485.566 1.474 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC(C)(C)C)C(C)C)cc1 13503004 CYNMUCMXXLRECC-NQIIRXRSSA-N 483.631 1.920 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 15613538 FAYCRQUBEQZGJG-QGZVFWFLSA-N 457.599 1.050 0 40 JDAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16021328 HORZZVNURILUKR-ZHNFZGJGSA-N 450.470 1.054 0 40 JDAB CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC 20033244 ODXPFCVZQUJNPR-UHFFFAOYSA-N 481.596 1.708 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 22788307 QXCXLHIQVIWTTE-NRFANRHFSA-N 477.627 1.881 0 40 JDAB COc1ccc([C@@H](CNC(=O)CN(c2ccccc2C)S(C)(=O)=O)N2CCOCC2)cc1 23864692 LXNZHCIXCWCJOF-JOCHJYFZSA-N 461.584 1.959 0 40 JDAB C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1 27324916 OCRQHYWKVZGKOU-CQSZACIVSA-N 483.568 1.041 0 40 JDAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(N2CCOCC2)nc1 32882637 HREYIDXGPRLVNK-HXUWFJFHSA-N 457.556 1.298 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 38772198 KPKCGOUEMGAAJC-AWEZNQCLSA-N 450.513 1.946 0 40 JDAB Cn1c(=O)c2[nH]c(N3CCN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)nc2n(C)c1=O 59544417 PKSOAHGPFCDRPL-UHFFFAOYSA-N 489.536 1.513 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1Cc1ccc(C(=O)OC)cc1 96794345 JNYZPZNHPZMGMC-MGAWAESESA-N 481.526 1.688 0 40 JDAB C[C@H](C(=O)NCCO)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222782155 WXFOQYAHKKZBKM-QGZVFWFLSA-N 482.002 1.627 0 40 JDAB CC(C)c1nc2ccccc2n1CCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1 257264364 LUBHTPIFFUDACB-IRXDYDNUSA-N 463.546 1.688 0 40 JDAB CC(=O)N[C@@]12CN(CC(=O)NCCOc3ccccc3)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257285940 PJMPJOPFBDWSCY-ZRJLEYOISA-N 478.593 1.982 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O 575424505 ASJXWEWIHGAPSW-QZTJIDSGSA-N 468.553 1.002 0 40 JDAB O=C(COc1ccc(-n2cnnn2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2652748 DKXVYSMOVMSTBU-UHFFFAOYSA-N 478.534 1.727 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1CC 8735306 HZCMYHDTFNPGSI-AEFFLSMTSA-N 479.555 1.682 0 40 JDAB CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 9213793 XGMPVBXKDAHORN-GQQYVUOLSA-N 478.513 1.762 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 9764135 XZNDCXDCPJCZAB-QFIPXVFZSA-N 457.552 1.524 0 40 JDAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C 12311462 XCTJLXPYJUFAQI-UHFFFAOYSA-N 467.569 1.519 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)c1C 12692646 YPOCQKOBJREFOX-AVRWGWEMSA-N 469.586 1.887 0 40 JDAB O=C(COc1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12799666 MOISAGGJVIUWBP-UHFFFAOYSA-N 450.488 1.899 0 40 JDAB COc1cc(/C=C/C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc2c1OCCO2 12812941 YGTRFBMVZKIVNN-XYXUZSOXSA-N 466.490 1.990 0 40 JDAB CCCn1nc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c2ccccc2c1=O 14112899 XWGLYQMJHZPLFU-UHFFFAOYSA-N 477.564 1.999 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)ccc1OC 14226896 AJFRGNGVUJYSOE-GOSISDBHSA-N 451.520 1.546 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 14231298 RLBOTYYFSPAWQV-UHFFFAOYSA-N 478.615 1.955 0 40 JDAB Cc1cccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)c1 19819097 CJIOIMAOICWNBU-NRFANRHFSA-N 457.552 1.865 0 40 JDAB C[C@@H](C(=O)Nc1ccc(F)cc1F)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 21392300 KWGFASSQXZCLOW-INIZCTEOSA-N 495.552 1.530 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc(=O)n2cc(C)ccc2n1 21763275 IYHMLWBTTTWHQA-UHFFFAOYSA-N 469.494 1.940 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)c1C 22919707 XKQYRTPZOFAAGH-UHFFFAOYSA-N 469.567 1.870 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COCc3ccc4c(c3)OCO4)CC2)c(C)c1 23387652 BUDKCEWVJPSSGY-HXUWFJFHSA-N 462.568 1.916 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 36625544 IFRMNPUTNZOZOA-JOCHJYFZSA-N 481.530 1.794 0 40 JDAB C[C@@]1(C(=O)NCCS(=O)(=O)N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)CC1(Cl)Cl 40156118 HQGGCSFTFHEFCZ-KBPBESRZSA-N 495.256 1.744 0 40 JDAB COc1cccc(CNC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)c1OC 57520659 XFJGOHARIOQMII-UHFFFAOYSA-N 459.528 1.091 0 40 JDAB O=C(NC1CC1)[C@@H]1CCCN(C(=O)c2cccc(C(=O)N3CCC[C@@H](C(=O)NC4CC4)C3)n2)C1 58166558 ZDTBIZZSCLXQSS-IAGOWNOFSA-N 467.570 1.343 0 40 JDAB NC(=O)NCCC[C@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)O 256028009 NWKXGJPCFKOALD-SFHVURJKSA-N 453.451 1.857 0 40 JDAB O=C1CN([C@@H]2CCC[C@@H](NC(=O)CCCn3c(C(F)(F)F)nc4ccccc43)[C@H]2O)CCN1 257329340 XJLZAAABBOKJMF-WRWLIDTKSA-N 467.492 1.665 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)CC1 408601325 FPGABBJHTIDMNR-IBGZPJMESA-N 489.594 1.832 0 40 JDAB COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O 409379377 WNPIERNSTKMLKQ-OQLLNIDSSA-N 499.339 1.896 0 40 JDAB O=S1(=O)CC[C@H](N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 575423995 IXRHGCGKVKHYET-QWRGUYRKSA-N 462.398 1.358 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1 3429412 GQYGPUPXCZUYIM-UHFFFAOYSA-N 479.502 1.380 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@@H](C(=O)NC3CCCCC3)c3ccncc3)n2)o1 6281172 HXRQUXXQZZTVPQ-OAQYLSRUSA-N 467.530 1.648 0 40 JDAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)N1CCOCC1 9063833 ZPMICGBYGVCQPF-UHFFFAOYSA-N 463.531 1.818 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(C(C)=O)c1)c(=O)n2Cc1ccccc1 9119945 CJZBMPGUPVCYHQ-UHFFFAOYSA-N 475.505 1.896 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)c1 9577817 XOOHHNAPZDYRPV-NRFANRHFSA-N 459.568 1.782 0 40 JDAB CN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9634640 HRLLXWWRQSDRII-BUHFOSPRSA-N 485.500 1.935 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)NCCN1C(=O)CSC1=O 9716890 GMVMVKUNJRNMOH-UHFFFAOYSA-N 458.587 1.160 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(OC)cc2OC)n2nnnc2N1 10232247 SDFGTWJFXXMVCS-GOSISDBHSA-N 466.410 1.923 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1 11906395 NJYCBDQDANYRCU-UHFFFAOYSA-N 499.592 1.402 0 40 JDAB O=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1 12374624 VREDZDAKGMHMQO-UHFFFAOYSA-N 467.255 1.141 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1 12702687 PIRQZYYLRMTLCX-NRFANRHFSA-N 468.514 1.568 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)[C@H]1CCS(=O)(=O)C1 12746614 XJFVITPLUPJXSL-KXBFYZLASA-N 468.547 1.645 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 12851442 XIOMUSXGWQZKCW-AWEZNQCLSA-N 471.539 1.392 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)[nH]c1=O 12913406 NQYRICPXGACFAL-INIZCTEOSA-N 499.568 1.732 0 40 JDAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCO)c(=O)c2cc3c(cc21)OCO3 13609367 YLYXIHDGJPIAQD-SFHVURJKSA-N 451.479 1.200 0 40 JDAB CCc1ccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4sc(=O)[nH]c4C)CC3)CC2=O)cc1 14182445 DKFWAOPTILFCEK-MRXNPFEDSA-N 478.596 1.193 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1 15098234 HDDUKTPLRJLDPL-UHFFFAOYSA-N 458.540 1.427 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20031315 YLPBORNRKDQNDY-ZDUSSCGKSA-N 459.977 1.574 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23157109 FSIJBARXAQXTCP-VWLOTQADSA-N 462.506 1.453 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O 23486623 DXNXIUFZOXCVTJ-OAQYLSRUSA-N 464.494 1.696 0 40 JDAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(CC(=O)N2CCCC2)CC1 35362645 LNMGQKWAJBFYPQ-UHFFFAOYSA-N 493.033 1.906 0 40 JDAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 38784358 ZZXQDKCLNOTOOB-HSZRJFAPSA-N 492.580 1.123 0 40 JDAB NC(=O)c1ccc(CN(C(=O)CSCCOc2ccc(S(N)(=O)=O)cc2)C2CC2)cc1 40152804 AARZUCVOULKLKT-UHFFFAOYSA-N 463.581 1.736 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(C)CC(=O)Nc3cc(C)on3)CC2=O)cc1 48261094 JNVAMVDORJRWKU-MRXNPFEDSA-N 491.570 1.464 0 40 JDAB COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C4CCN(S(C)(=O)=O)CC4)CC3)C2=O)cc1 100226890 ORKRBIPUHYROLV-HXUWFJFHSA-N 477.583 1.489 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 100251656 RYBMSGIWMOKXAT-YWNPBTLJSA-N 457.435 1.553 0 40 JDAB CC1(C)OC[C@@]23[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]2(O)C[C@H](O)C[C@H]3O1 118939829 ALLLSYCOTDNEKE-QWMBDUAASA-N 478.582 1.432 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224032437 ADVIFLXVMKAJHY-INIZCTEOSA-N 491.566 1.743 0 40 JDAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)Oc2ccccc21 260408793 MNBFGGGTQLHNFI-FOIQADDNSA-N 459.524 1.761 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)cc1 408660738 VEADJQMFPTWODF-MRXNPFEDSA-N 483.477 1.547 0 40 JDAB COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524730069 UIYUKARHEFMIFG-KRWDZBQOSA-N 490.509 1.340 0 40 JDAB biogenic O=C(O)c1ccc(Cl)c(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575426574 WJOKAKZTKFSUEI-HUUCEWRRSA-N 461.901 1.097 0 40 JDAB COc1cc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCCN1CCOCC1 585273594 QTVWCGVDLHUSFN-PMACEKPBSA-N 455.546 1.682 0 40 JDAB Cc1cnn(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)c1 585285793 UAEMAOUIXNGBAV-HSZRJFAPSA-N 460.506 1.256 0 40 JDAB O=C(N[C@H]1CCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 1338960 SPGHGNRTCMAGBC-NRFANRHFSA-N 452.540 1.867 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 4257539 ZNSJKSGSZMLRQF-WQPRPRDESA-N 486.473 1.238 0 40 JDAB CCOC(=O)[C@H](O[C@H]1O[C@@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1 4683260 SFCJVYCHLCQORS-ROBYGWFISA-N 496.465 1.000 0 40 JDAB CCCCNc1ccc(S(N)(=O)=O)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 9097268 KMMRBQKTIITADT-UHFFFAOYSA-N 496.611 1.819 0 40 JDAB O=C(NCc1ccccc1F)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9577214 SRORNCHQJJCLGY-GOSISDBHSA-N 453.467 1.135 0 40 JDAB CCOC(=O)CNC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1 9578720 AAJVJIMFAIANSV-UHFFFAOYSA-N 460.491 1.007 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(S(=O)(=O)NCc3ccco3)cc1)C2=O 9609779 WGAORLDWVCHUCQ-UHFFFAOYSA-N 460.512 1.904 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3Cl)CC2)cc1C(N)=O 12928395 QELIDBWNQUAMEI-UHFFFAOYSA-N 489.779 1.687 0 40 JDAB CC[C@@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 13783878 CXBGOBGJHGGWIE-GYYXJGOXSA-N 456.539 1.641 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 15925085 NVRRJTUCHGZWHA-UHFFFAOYSA-N 491.635 1.929 0 40 JDAB Cc1cc(C)c2c(c1)[C@@]1(N[C@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15969192 ZOBOOOFWKKFYKT-DLDXPYNYSA-N 463.490 1.334 0 40 JDAB COc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(OC)cc2)cc1 18240412 XBNQOMZJTRUSDE-UHFFFAOYSA-N 458.467 1.340 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O 22798803 CHJUAODRSSXQHB-UHFFFAOYSA-N 457.531 1.065 0 40 JDAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1 24527824 RSBKCDYBQUXTFR-NVQXNPDNSA-N 494.523 1.578 0 40 JDAB CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 90506109 KYKIODXBTGBUEE-KTTQOTAHSA-N 493.592 1.916 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(C)ccc21 100876021 RXUXBHGZFHLVSB-FCQUAONHSA-N 489.575 1.946 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 107913782 IIMWOQANWNZMRW-SMOZNVCYSA-N 467.909 1.934 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCCC2=O)cc1OC 223041746 ZEIOVAOUKRJFNI-UHFFFAOYSA-N 475.567 1.763 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1C(=O)NC(C)C 224233134 JKRBWAUUPODTDU-UHFFFAOYSA-N 499.611 1.441 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1OC 225274046 UWSJCBVFEKPBQX-GOEBONIOSA-N 450.513 1.815 0 40 JDAB CC(=O)NC1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCN4CCCC4=O)cc3)C2)CC1 257256623 KMGHXCGYJQIPMC-VWLOTQADSA-N 458.603 1.225 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccccc2)cc1OC 408625053 WQFWUIMOYRHUKV-UHFFFAOYSA-N 477.583 1.343 0 40 JDAB COC(=O)CNC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCN([C@@H](C)c3ccccc3)C2)cc1 506398001 WTZLJADOGOZGIO-OXJNMPFZSA-N 452.511 1.480 0 40 JDAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCn2cncn2)CC(=O)N1 643559153 OETWBWDVCRPMIX-MRXNPFEDSA-N 476.965 1.648 0 40 JDAB CC(=O)N1CCC2(CC=CC[C@H]3CN(C(=O)c4ncoc4C)CC[C@H]3NC(=O)CNC2=O)CC1 2037818721 UEIHTNQGEWVOGN-RBUKOAKNSA-N 471.558 1.025 0 40 JDAB CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 1618703 FSIRXIHZBIXHKT-ABAIWWIYSA-N 467.486 1.368 0 40 JDAB biogenic,in-man Cc1nnc(SCCn2c(N3CCc4ccccc4C3)nc3c2c(=O)[nH]c(=O)n3C)s1 1854628 WCAHJRBTNWEEFM-UHFFFAOYSA-N 455.569 1.938 0 40 JDAB COc1cc2cc(CN(CCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1OC 6239404 WPSRCKPJYPVJNG-UHFFFAOYSA-N 476.536 1.733 0 40 JDAB COC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@@H]1CCCO1 8983842 GRMFRCOQFMXSGJ-RIGUMSLJSA-N 482.558 1.149 0 40 JDAB O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9119208 KARXLKSKLGIQSL-UHFFFAOYSA-N 490.307 1.571 0 40 JDAB CN(C(=O)CSc1nnc(Cc2cccs2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9125987 IIBQQVGXYQTYQS-UHFFFAOYSA-N 497.606 1.703 0 40 JDAB CCn1cc(C(=O)N[C@H](C(=O)N2CCC(C(=O)OC)CC2)C(C)C)c(=O)c2cc3c(cc21)OCO3 9340382 HEAKALRHIHHYHR-NRFANRHFSA-N 485.537 1.916 0 40 JDAB CC(C)CN(C(=O)COC(=O)c1nn(C(C)C)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1 9439435 WPSAOCOGPAYNKB-INIZCTEOSA-N 463.556 1.806 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577969 DJEFIULOKWSKRX-IBGZPJMESA-N 481.958 1.518 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccc2c(c1)OCCO2 9583574 HKKOKYLJCGHXNC-XBXARRHUSA-N 458.536 1.851 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9634820 JGOPUYOMWSZEHC-XMMPIXPASA-N 498.561 1.430 0 40 JDAB COc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1 9717038 PDICTQOLNNCZDI-UHFFFAOYSA-N 488.566 1.894 0 40 JDAB C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 12520325 MEVIYJOTLZNFKT-QWRGUYRKSA-N 482.324 1.550 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)n(C)c1=O 12535626 YHFPJNADNZHKGY-UHFFFAOYSA-N 488.350 1.063 0 40 JDAB CN1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 12552062 YJKLCVDPQYOAME-UHFFFAOYSA-N 478.518 1.905 0 40 JDAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 12638941 AZMCGVZAZQXOKC-HOTGVXAUSA-N 479.530 1.900 0 40 JDAB CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1 12746081 PZHCFCMVPRUTII-HSZRJFAPSA-N 461.482 1.907 0 40 JDAB O=C(Nc1cccc(I)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12747582 BIONHFPCZLBRRI-LBPRGKRZSA-N 461.281 1.395 0 40 JDAB CCOC(=O)N1CCC[C@H](C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[nH]c2=O)C1 12982186 SDTSASLIQGSXEF-KRWDZBQOSA-N 473.530 1.167 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O 13112386 WWGCGYKHIQMLFS-QFIPXVFZSA-N 474.514 1.725 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c(OC)c1 13692860 NMEJGNSPLIJVJH-GFCCVEGCSA-N 470.525 1.826 0 40 JDAB C[C@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc23)C[C@H](C)O1 16837412 JQJJKGOMUZUBIV-RDGPPVDQSA-N 491.610 1.687 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 19353160 OLOBQTHSRCDJCR-KRWDZBQOSA-N 457.414 1.086 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1cccc2ccccc12 19961719 IWQUVZGNKXKIED-QHCPKHFHSA-N 486.576 1.713 0 40 JDAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(OC)c3)c2N)c(OC)c1 20575002 WWZQBPPBSJWXJI-UHFFFAOYSA-N 456.459 1.786 0 40 JDAB Cc1cc(Cl)ccc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228958 DJWKRAPWDMKVAK-UHFFFAOYSA-N 451.932 1.924 0 40 JDAB COc1ccc(OCCN2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1 22919227 VBMLQQQXAQKCFR-UHFFFAOYSA-N 470.526 1.811 0 40 JDAB Cc1ccc(NC(=O)Cn2c(=O)c3c(N4CCN(C(=O)C5CC5)CC4)ccnc3n(C)c2=O)cc1 23108461 LMKBWOVFXHHRAL-UHFFFAOYSA-N 476.537 1.101 0 40 JDAB Cn1c(=O)n(CCc2ccccc2)c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc21 23108550 KBBUWHXEDMURSC-UHFFFAOYSA-N 459.506 1.893 0 40 JDAB O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O 31161516 QQDLPJHEFJKVHT-MJRVOHGCSA-N 454.431 1.703 0 40 JDAB biogenic,in-vitro CCCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952375 HVHXUCZJNALLDU-UHFFFAOYSA-N 461.364 1.918 0 40 JDAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57641345 RIFOIRXKTIILDP-AZUAARDMSA-N 484.557 1.801 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O 95948008 HXFRVIQJLSGMCV-CALCHBBNSA-N 473.574 1.639 0 40 JDAB O=C(NCC(=O)N1CCC(C(=O)N2C[C@@H]3C[C@H](Cc4cccc(=O)n43)C2)CC1)c1ccccc1 100787418 OUZPJPDPGSAIIE-AVRDEDQJSA-N 462.550 1.463 0 40 JDAB biogenic COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(N)=O)cc3)CC2)c1 226078601 BBHMOBSBBSAKQL-UHFFFAOYSA-N 461.540 1.771 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1 408654555 KFSPQJNOGYCKOU-CQSZACIVSA-N 473.869 1.802 0 40 JDAB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1)C(Cl)(Cl)Cl 575423294 PCVLRTMKUBAGSC-KBPBESRZSA-N 485.798 1.770 0 40 JDAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 590419547 VHFJXERZEQYWBV-ABSDTBQOSA-N 455.577 1.647 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)Nc4ccc(OC)cc4)[C@@H](O)[C@H]3O2)cc1 604381728 LRKBGNYUHBMYJT-CNSORXHKSA-N 485.537 1.818 0 40 JDAB biogenic,in-vitro O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccc(F)cc1 2192526 MSGLVIZXBZHAOZ-IBGZPJMESA-N 466.322 1.944 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1N1CCOCC1 2622284 ZSBMIEVPHXWTPU-UHFFFAOYSA-N 451.570 1.787 0 40 JDAB Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O 3341439 DEUYBDAVAYPNBM-UHFFFAOYSA-N 463.519 1.649 0 40 JDAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O 3373734 VVONWOKEBXBMKU-IBGZPJMESA-N 468.438 1.341 0 40 JDAB COc1nc(OC)nc(N2CCC(NC(=O)[C@H](Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)n1 4383599 AXANBTWKMCEHNE-FQEVSTJZSA-N 470.574 1.845 0 40 JDAB COc1cc(C(=O)O[C@H]2C[C@]34CCN[C@@]35C[C@H](O[C@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O 4972873 BTDVYOKUHWMJJD-NBYRPLIXSA-N 497.500 1.907 0 40 JDAB CN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)[C@H]1CCS(=O)(=O)C1 9449926 KZHDTVRGDKGTCI-INIZCTEOSA-N 490.921 1.943 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9600369 FTNQVXIFIXSEQC-NRFANRHFSA-N 489.594 1.443 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9872509 ORIPUIIHVOBSAQ-IBGZPJMESA-N 463.519 1.803 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CCOC)CC1 10245324 CNVOKGGHGAFXEE-UHFFFAOYSA-N 473.555 1.917 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031101 PTYVAGLVMBXNEI-AWEZNQCLSA-N 455.485 1.445 0 40 JDAB COC(=O)[C@@]1(C(F)(F)F)N=C(c2cc(OC)c(OC)c(OC)c2)OC(N2CCOCC2)=N1 12418595 HDXJRFJQOKMMEB-GOSISDBHSA-N 461.393 1.609 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(O)c(C(=O)O)c3)CC2)cc1C 13197261 LPSGVBGLVAKKAI-UHFFFAOYSA-N 454.526 1.402 0 40 JDAB Cc1cccc(NC(=O)CNC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)c1C 14251298 XLOTZTOOSXJONL-UHFFFAOYSA-N 453.528 1.926 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 20031029 MBMVNNSFEMXBHG-UHFFFAOYSA-N 474.004 1.917 0 40 JDAB COc1cc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=O)N(C)C2=O)ccc1O 20111146 CYGAFVNTYRSCPJ-MSOLQXFVSA-N 494.548 1.261 0 40 JDAB biogenic COc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1 20142113 UICHNHBTLHCJAM-OAQYLSRUSA-N 456.572 1.758 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C)cc3)CC2)c1 20638767 CILYKMKDBTTZHI-HSZRJFAPSA-N 479.581 1.481 0 40 JDAB CCOC(=O)c1sc(NC(=O)COC(=O)CN2CSCC2=O)c(C(=O)OCC)c1C 21370620 BGLLGBVLGKUPAY-UHFFFAOYSA-N 458.514 1.425 0 40 JDAB CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(=O)n3C)CC1 23108446 RSRZNAACYUCHMD-UHFFFAOYSA-N 470.917 1.056 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 30868526 RSCRIWVOXHWCMT-MRXNPFEDSA-N 488.632 1.327 0 40 JDAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O 40153177 PMEYDRZQWOEJBZ-UHFFFAOYSA-N 465.553 1.219 0 40 JDAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1 62592069 IHHLJVIQBBCIEX-UHFFFAOYSA-N 495.517 1.694 0 40 JDAB Cn1cc(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337171 RVXAEXOHOYYCTH-UHFFFAOYSA-N 453.952 1.057 0 40 JDAB CCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 72260162 PTCWEGBTQDQRRQ-UHFFFAOYSA-N 465.341 1.837 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NCc3ccccn3)CC2)cc1 101487558 AGBGMOLWVBTMGI-GBESFXJTSA-N 488.610 1.996 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc5c(c4)OCO5)no3)C2=O)c1 101893295 CACMUKRZGVWWMV-MOPGFXCFSA-N 478.421 1.976 0 40 JDAB CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]2[C@H](O)[C@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14 103930564 XTLROSDJDZHIIK-OGYDENIUSA-N 479.614 1.291 0 40 JDAB COC(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)c2ccccc2O1 226068970 GCSNEIOMKJZYJZ-QGZVFWFLSA-N 452.460 1.422 0 40 JDAB NC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 257307052 SWZWXFLEPBPXNT-XMMPIXPASA-N 485.610 1.714 0 40 JDAB O=C(O)CCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575424907 CDRLQZLJGUVELO-CYBMUJFWSA-N 467.949 1.861 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(Cc1nccn1C)C2 1549166632 HAABJFIRMRPYDP-QFIPXVFZSA-N 450.587 1.397 0 40 JDAB CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 1618704 FSIRXIHZBIXHKT-XHDPSFHLSA-N 467.486 1.368 0 40 JDAB biogenic,in-man O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 8684548 YVGHBKYNSXKMFG-FQEVSTJZSA-N 490.969 1.643 0 40 JDAB aggregator COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)cc1 8908194 AHWACOCCGUWVDM-XJKSGUPXSA-N 491.595 1.926 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2-c2ccccc2)C1=O 8987318 BPLYDVNOVLQHTK-NRFANRHFSA-N 451.512 1.729 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9086708 VWCVUHYRRHONCE-VDRZXAFZSA-N 485.873 1.153 0 40 JDAB Cc1cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C)n1C 9165538 RUURSWUPYKAZSV-UHFFFAOYSA-N 450.513 1.898 0 40 JDAB CCN(C(=O)CSc1nnnn1C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9730510 LOEZYQKGEXAWIT-UHFFFAOYSA-N 470.559 1.414 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9834326 AIGCDPHSAGOMHX-AUSIDOKSSA-N 461.584 1.888 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1 12409926 ARWJZBZKLZPROH-HNNXBMFYSA-N 464.887 1.549 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C1=O)OCO2 12821990 LPALCDQISHIBCK-HSZRJFAPSA-N 467.434 1.795 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)NC(=O)NC1 12882335 XRJVRXFGCYCNNQ-UHFFFAOYSA-N 465.528 1.069 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc(C)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13102302 UHVHTJICRJOTIZ-ZSYZGHEHSA-N 451.472 1.338 0 40 JDAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc3C2=O)c1 13129766 ANHUXDDMXVCHLN-INIZCTEOSA-N 470.503 1.564 0 40 JDAB O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 13150973 IVIPNSQOMNLXJP-LJQANCHMSA-N 463.531 1.428 0 40 JDAB C[C@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(S(N)(=O)=O)cc1 14162968 SJAYTWQOTVJSBC-INIZCTEOSA-N 498.602 1.047 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)s1 14245631 VBDZBSRSOPTZAL-HZPDHXFCSA-N 453.586 1.455 0 40 JDAB O=C1NC[C@@H](CCC(=O)N2CCCC2)N2C[C@@H](NC(=S)Nc3ccc(Cl)cc3)C[C@@H]12 15707546 MEOGTXDQVOTWNY-KSZLIROESA-N 450.008 1.970 0 40 JDAB biogenic,in-vitro COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1cc(OC)ccc1OC 16188035 GOAQAIPFXNKVSM-UHFFFAOYSA-N 482.511 1.767 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)NC(=O)N[C@H]1C 16684574 SSLSROVAXGBDMW-HNNXBMFYSA-N 479.555 1.457 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NCCc3ccccc3)nc(-c3ccco3)nc2n(C)c1=O 16837223 UNGBYHJMHBKELU-UHFFFAOYSA-N 451.508 1.738 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1cc(C)ccc1OC 20031107 LJTLTCASPFHJCY-UHFFFAOYSA-N 483.612 1.581 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)C1 20032009 ZNJIADFLLYHHEM-QGZVFWFLSA-N 481.596 1.368 0 40 JDAB Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c12 20081617 VIILEWNVONDTQW-JOCHJYFZSA-N 481.601 1.727 0 40 JDAB COCCN(CCOC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COC)[C@@H](C)[C@@H]2[C@H]1O 20466763 WZICEKXXGAYGTR-ZXPGAGIVSA-N 456.624 1.698 0 40 JDAB biogenic,in-vitro O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccccc1 20503898 IABOLMVBWJIZQT-FDFHNCONSA-N 455.628 1.893 0 40 JDAB biogenic,in-vitro Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1C 20802878 YXUFDHCMFBPEGQ-QHCPKHFHSA-N 463.582 1.781 0 40 JDAB CNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)s1 24173178 DVACARNATBSHNN-UHFFFAOYSA-N 485.613 1.366 0 40 JDAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccc(OC)c(OC)c4)cnc32)c1 40478169 VOPFXCFCPLNUMD-UHFFFAOYSA-N 464.482 1.379 0 40 JDAB O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1C(c1ccccn1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O 59417370 BWGDTJYCQQNEJJ-UHFFFAOYSA-N 497.467 1.351 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21 100877661 NKGFSQWVJAIKIP-XDOYNYLZSA-N 462.553 1.720 0 40 JDAB O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31 100902011 UEKYUIWOLDXTBV-MSXXSLDFSA-N 457.533 1.779 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1F 223144429 OAAXHMXRGVHWHP-UHFFFAOYSA-N 485.559 1.247 0 40 JDAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223468321 DWTBYASWNISECT-QFIPXVFZSA-N 479.574 1.940 0 40 JDAB CC(=O)N[C@@]12CCN(CC(=O)N3CC(=O)Nc4ccccc43)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257200296 ACUASHWJTGGFSV-SACAOSOOSA-N 489.576 1.772 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)CC1 408559598 MSVCWBGMQUQLLF-INIZCTEOSA-N 469.560 1.405 0 40 JDAB CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 1618702 FSIRXIHZBIXHKT-NHYWBVRUSA-N 467.486 1.368 0 40 JDAB biogenic,in-man O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3317735 ISKIDEMSBJBEBJ-UHFFFAOYSA-N 484.328 1.661 0 40 JDAB O=C(COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)NC(=O)NC1CCCC1 8945758 NCBBMLSKQBNTOE-AWEZNQCLSA-N 462.528 1.159 0 40 JDAB COc1cc(CCC(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 9508489 RNGWMUDLCDREDI-QGZVFWFLSA-N 471.572 1.860 0 40 JDAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 12563241 NGFHXGCPIKJNNR-MRXNPFEDSA-N 491.566 1.966 0 40 JDAB O=C(CSc1nnc2[nH]c3ccccc3n12)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12605932 ZJSUWJZECVMJHK-UHFFFAOYSA-N 474.543 1.975 0 40 JDAB C[C@@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 12810682 FKTMTUQGOFAIDH-AEFFLSMTSA-N 486.612 1.029 0 40 JDAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 13108143 YVMOOAGLOBRCTR-UHFFFAOYSA-N 499.545 1.940 0 40 JDAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 20020609 NEJGQJTYZHIEBG-MRXNPFEDSA-N 464.540 1.981 0 40 JDAB CCOc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=O)N(C)C2=O)cc1 20111213 PWNCOATXLAOFTP-UXHICEINSA-N 492.576 1.946 0 40 JDAB biogenic COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 20610845 VRQNZLXFCFAANY-SYSFZUQMSA-N 482.924 1.535 0 40 JDAB biogenic NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)cc1 20729315 IJBCCBYNORZLPQ-UHFFFAOYSA-N 475.958 1.853 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3cccc(OC)c3OC)CC2)cc1 21233784 QGSKRPBBWBTGAK-UHFFFAOYSA-N 463.556 1.449 0 40 JDAB Cc1cc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)no1 26192600 KEGGMKZSXZKHJC-LVCYWYKZSA-N 477.587 1.634 0 40 JDAB COCCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 32868736 FFDUYJRUJALKOV-UHFFFAOYSA-N 451.888 1.630 0 40 JDAB O=C(Cn1cnc2nc(N3CCC[C@H](C(=O)NC4CC4)C3)sc2c1=O)Nc1ccc2c(c1)OCO2 33141494 JLKAGOCPXQKFEV-ZDUSSCGKSA-N 496.549 1.715 0 40 JDAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1 33784489 UPZXUGNVCWICAD-UHFFFAOYSA-N 494.577 1.948 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1 35307812 KKHAURKLOBOJQG-UHFFFAOYSA-N 471.023 1.555 0 40 JDAB CS(=O)(=O)N1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1 36359684 QQVBHGMPVRXHKD-KRWDZBQOSA-N 488.360 1.581 0 40 JDAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(N)=O)nc12 38486834 NMMSUQRINLPGOV-UHFFFAOYSA-N 454.531 1.405 0 40 JDAB CC(C)CN(C(=O)COC(=O)C1CCN(C(=O)NCc2ccco2)CC1)[C@H]1CCS(=O)(=O)C1 40127325 OJMPNVZPMHPIMV-SFHVURJKSA-N 483.587 1.416 0 40 JDAB Cc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 56992071 GGQJGPCPSPBMKG-UHFFFAOYSA-N 492.609 1.636 0 40 JDAB CCCS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 58394331 QXBTYVVRPQCOCN-DZGCQCFKSA-N 458.378 1.732 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccncc1 101509142 VYZIXNCARQJSIM-MAEOIBBWSA-N 462.547 1.738 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 222631281 CRXSGWPASPSGRS-UHFFFAOYSA-N 469.585 1.155 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 225428651 PWRJLYYVVCHSJN-OAHLLOKOSA-N 463.531 1.958 0 40 JDAB O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCNC[C@@H]13)CC[C@@H]2O 253399023 HYRMAZYVJBMXGF-NRTAZHGZSA-N 465.550 1.575 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cccc(Cc4ccccc4)n3)CC2)C[C@@H]1NS(C)(=O)=O 257273975 NJAAFGVSMYOZLR-GMAHTHKFSA-N 473.595 1.736 0 40 JDAB COc1ccc(CCC(=O)N2CCN(C(=O)C(=O)Nc3cc(S(C)(=O)=O)ccc3C)CC2)cc1 520667645 NLQTVMKSOCNFJA-UHFFFAOYSA-N 487.578 1.649 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C3\C(=O)Nc4ccccc43)C2=O)cc1 2552149 BPYQWXNUGHBRFL-NXVVXOECSA-N 458.477 1.331 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cn1nc2c(Cl)cc(Cl)cn2c1=S 3307572 UTKGLMRSZBRZHO-NSHDSACASA-N 452.389 1.755 0 40 JDAB COC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 5575066 UXKXOAYJNUSFRF-OALUTQOASA-N 473.551 1.748 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1 8900533 DNXCJDKDRNBFKI-XOBRGWDASA-N 453.586 1.503 0 40 JDAB CC[C@@H]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)cc2C1 9514524 NILXWCKBPTZSDD-CQSZACIVSA-N 464.613 1.847 0 40 JDAB O=C(NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCCCC1 9577333 YTVKIJACUDJXKF-GOSISDBHSA-N 459.515 1.657 0 40 JDAB O=C(NCc1ccccc1F)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577374 PEWHOVSKAYNTLG-GOSISDBHSA-N 471.457 1.274 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1C 9577410 OXNPPUKYKZMKOY-HXUWFJFHSA-N 495.985 1.827 0 40 JDAB CNS(=O)(=O)c1ccc(C2=C[C@](C)(c3ccc(S(=O)(=O)NC)cc3)Nc3ncnn32)cc1 9683015 GDCLISGUGQXSOF-HXUWFJFHSA-N 474.568 1.324 0 40 JDAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9739546 BVWWERUXCGUWJY-CQSZACIVSA-N 494.624 1.923 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2 12599512 IAGOAYHPIRBFES-UHFFFAOYSA-N 476.507 1.583 0 40 JDAB CCOc1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1 12676887 JQXJOJIMWPJZLO-UHFFFAOYSA-N 486.550 1.902 0 40 JDAB COCCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 13510453 UXLPVNUBGDBQLL-UHFFFAOYSA-N 473.548 1.352 0 40 JDAB C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1 17851403 FLMFECHWSNKVMQ-GFCCVEGCSA-N 490.401 1.642 0 40 JDAB CCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21946010 JTBPSDDARNDTDI-UHFFFAOYSA-N 466.450 1.106 0 40 JDAB CCOc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)CC2)cc1 23023232 GQAIVMCMUVJDTM-UHFFFAOYSA-N 486.594 1.164 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3[nH]c2=O)NC(=O)N[C@H]1c1ccco1 24045451 WEKPXJWCJXYIPH-FQEVSTJZSA-N 466.450 1.863 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 35325842 FVBHFVLFCJZMJG-UHFFFAOYSA-N 476.643 1.560 0 40 JDAB COCCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3OC)CC2)c1=O 44840931 SERREBDNKFHJIB-UHFFFAOYSA-N 466.538 1.557 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@H](C(=O)Nc3cccc(C)n3)C2)c1 84773560 KAWVHRCNHYEERM-SFHVURJKSA-N 489.598 1.460 0 40 JDAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3ccccc3n(C)c2=O)o1 96221865 JMOBJYZJAPEJGM-KRWDZBQOSA-N 454.479 1.725 0 40 JDAB biogenic NC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)c3ccc(OCCN4CCOCC4)cc3)ccnc12 257231735 GHZKFSVZDNSNSJ-NRFANRHFSA-N 478.553 1.907 0 40 JDAB CN([C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O 260741145 GXEVKALQVXMYNF-IBGZPJMESA-N 467.569 1.279 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)CC1 585285971 GBPUNGQBIILOKN-RXVVDRJESA-N 460.930 1.639 0 40 JDAB C[C@](O)(CNC(=O)Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1)c1ccc(F)cc1 1660585586 ODMLARKRBPJFBN-QFIPXVFZSA-N 457.462 1.735 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(=O)OC)cc4)CC3)nc21 2347525 UFKDJDJWDZMNEY-UHFFFAOYSA-N 496.549 1.815 0 40 JDAB C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9376697 JPJISUXIPSVCJF-INIZCTEOSA-N 471.583 1.361 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1 9442113 OAZQHQZXWIFESK-UHFFFAOYSA-N 455.536 1.939 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577368 GTDLLLGMLHNISR-GOSISDBHSA-N 487.912 1.788 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)N1CCc3ccccc31)c(=O)n2Cc1ccccc1 9669346 JDHDZQGBGYRLJD-UHFFFAOYSA-N 459.506 1.644 0 40 JDAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9728924 XVROLIQEOIDQDR-UHFFFAOYSA-N 460.535 1.736 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1 10025001 FWHQNRFHBZERAC-HNNXBMFYSA-N 494.035 1.136 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)sc2c1CC[C@@H](C)C2 10044891 INJSVORYYCCKIC-BUUCAEBMSA-N 489.550 1.642 0 40 JDAB CN1CCN(n2c3c(c(SCC(=O)Nc4nc5ccccc5s4)nc2=O)CCC3)CC1 10255123 REYNKLPJQAPFIK-UHFFFAOYSA-N 456.597 1.956 0 40 JDAB CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(C)c(C)c1 10385055 NSXNTMAWUANMPA-GOSISDBHSA-N 472.590 1.244 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC)[C@H]1CCS(=O)(=O)C1 12548296 ZLMHLAZQXFTVMD-STQMWFEESA-N 474.630 1.220 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)OCO2 12681697 FRNQYMNDDUKVFP-UHFFFAOYSA-N 471.535 1.167 0 40 JDAB CN(C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)[C@@H]1CCS(=O)(=O)C1 12805793 PLZHBJYZHUFYES-MSOLQXFVSA-N 492.623 1.758 0 40 JDAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O 13118140 ABICQTLEVFWSOX-YJYMSZOUSA-N 474.366 1.939 0 40 JDAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 13128693 WSTHLNSXVGJBLQ-GOSISDBHSA-N 491.591 1.460 0 40 JDAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)NCc1ccc2c(c1)OCO2 13129126 ASPZLUHWLWQYLZ-INIZCTEOSA-N 464.471 1.567 0 40 JDAB COc1cc(C2(CNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CCCC2)ccc1OC(F)F 14101180 DGXQAFGAKNLTIU-UHFFFAOYSA-N 473.498 1.484 0 40 JDAB CCOP(=O)(OCC)[C@H]1OC[C@@H](O)[C@@H]([C@@H]2O[C@@H](P(=O)(OCC)OCC)OC[C@@H]2O)O1 17124689 FTEWMJLNVMEBBK-XFHWEBQZSA-N 478.368 1.638 0 40 JDAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)s1 23141901 HXAUHCSNTHNLOX-UHFFFAOYSA-N 470.020 1.938 0 40 JDAB COc1cc(C(=O)N2CCC(C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc(Cl)c1OCC(N)=O 27177379 FAMYJJLSWYDZOP-KBPBESRZSA-N 467.950 1.701 0 40 JDAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 30758698 UECXVHPPHHZBIQ-KRWDZBQOSA-N 483.637 1.682 0 40 JDAB C[C@H](Oc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 32774527 WYKKYJHHQBQJBK-GOEBONIOSA-N 470.544 1.721 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318334 DMFVPGPHONLGCL-NRFANRHFSA-N 469.586 1.582 0 40 JDAB Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4C[C@@H]5C[C@@H](C4)Cn4c5cccc4=O)cc3c21 100993938 YJUGYPCBONTDGO-KBPBESRZSA-N 452.492 1.649 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2)c1 108586320 XNXCSIWAFKHZHJ-UHFFFAOYSA-N 475.567 1.619 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1 216479121 BYWNKEHMBFCLNM-ZDUSSCGKSA-N 473.602 1.401 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCCCOC(C)C)cc1 222969964 KRYYTDLCNKKKAA-KRWDZBQOSA-N 457.593 1.235 0 40 JDAB CNC(=O)c1cccc([C@H]2CN(CC(=O)N3CCN(c4ccccc4F)CC3)CCN2C(C)=O)c1 257279309 OGADPQIOJLYUNT-XMMPIXPASA-N 481.572 1.739 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1C 408594223 PEJLVMWETYGTBF-UHFFFAOYSA-N 453.605 1.633 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cc(C)cc(C)c2)cc1OC 408627336 ZHXYIUHQDYCFJP-UHFFFAOYSA-N 491.610 1.964 0 40 JDAB CCC(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccc(OC)c(OC)c1 1874363 DEVKQXFULQVJCI-LJQANCHMSA-N 470.404 1.032 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6905101 BABWTMFIEKUXMY-SFHVURJKSA-N 469.523 1.681 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c(=O)n(C)c1=O 9540420 HVHVHFHYRQNBNW-ZDUSSCGKSA-N 495.565 1.560 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)CC1 9974590 XZOKDWNQYLNDDL-QGZVFWFLSA-N 453.561 1.705 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCc3nnc4ccccn34)CC2=O)cc1 12577126 KXGOEAKHDUJZDL-INIZCTEOSA-N 470.555 1.429 0 40 JDAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)cc1 12601287 SUNQFEAPQHSMLP-JTHBVZDNSA-N 494.702 1.979 0 40 JDAB Cc1cccc(NC(=O)CNC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 12809040 MCHAYVPQLXSOTO-RUZDIDTESA-N 480.521 1.987 0 40 JDAB O=C(CSCc1nnnn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12917148 JYWPRSLEXIVYPM-UHFFFAOYSA-N 476.559 1.568 0 40 JDAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1 13012348 FDSMJTMJBSBQFP-UHFFFAOYSA-N 458.540 1.135 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C 13109773 UDXMBDQYTKBGER-UHFFFAOYSA-N 467.573 1.453 0 40 JDAB COc1ccccc1-n1nnnc1SCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13114440 RAZQTRVXIDITAK-QGZVFWFLSA-N 473.580 1.979 0 40 JDAB CCOC(=O)C1CCN(CC(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)CC1 13365045 VEJQOWOEWHEIGR-UHFFFAOYSA-N 471.558 1.051 0 40 JDAB Cc1cc(N2CCN(C(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)CC2)nc(C(C)C)n1 16103332 UYJYQEDCYMMRPD-INIZCTEOSA-N 456.572 1.684 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1ccc(OC)cc1OC 19817863 DDMPJXIGSKOLFS-ZWKOTPCHSA-N 462.503 1.184 0 40 JDAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 78241504 VYOJXULEBGXBAL-HSZRJFAPSA-N 484.534 1.468 0 40 JDAB Cc1ccc(OC[C@@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 102916195 OGJWHYNHCCDTPN-QAPCUYQASA-N 455.559 1.727 0 40 JDAB COc1ccc2sc(N3C[C@]45C=C[C@@H](O4)[C@@H](C(=O)NCCN4CCOCC4)[C@@H]5C3=O)nc2c1 107077097 ZHGXIFFJNWUJCY-UYCVCSCRSA-N 470.551 1.040 0 40 JDAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222894474 JVKKMGRYSDLGFP-QGZVFWFLSA-N 479.574 1.802 0 40 JDAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224614780 WGOAECCGJHRSGF-LJQANCHMSA-N 457.552 1.817 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3I)C(=O)[C@H]12 408975883 ORELDGYNQDOLNM-QZNHQWIBSA-N 497.241 1.557 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)NC[C@H]1CCCO1 585145793 DSHJWHAVPUFTAP-GVWSZBRRSA-N 462.593 1.099 0 40 JDAB O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8719296 FOQXBOSZXYVPHH-UHFFFAOYSA-N 482.534 1.430 0 40 JDAB Cc1c(CC(=O)N2CCN(CC(=O)NCCN(C)C)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8764622 CVDNDFJEFXPHJQ-UHFFFAOYSA-N 498.624 1.570 0 40 JDAB biogenic CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 9124899 ISQJNZIFFMHYEP-OAHLLOKOSA-N 496.538 1.983 0 40 JDAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9645645 FGPOGPCIVFQKQZ-LBPRGKRZSA-N 493.036 1.192 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)CC1 10374652 HNMUOVIMYKGHSJ-UHFFFAOYSA-N 479.024 1.125 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)NN1C(=O)NC2(CCCCC2)C1=O 12543611 KWYKXSJTVXTEBZ-UHFFFAOYSA-N 481.600 1.634 0 40 JDAB CSCc1nc2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)c2c(=O)[nH]1 12844830 OMOHKRJVXKDPIB-UHFFFAOYSA-N 452.583 1.776 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 12872778 JIYSTGUHCGRENR-YVEFUNNKSA-N 455.558 1.725 0 40 JDAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1 13102515 HHQJVXMUNDOPGL-HSZRJFAPSA-N 454.552 1.734 0 40 JDAB CCOC(=O)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)CC1 13565516 DMLXGPNJIACULQ-UHFFFAOYSA-N 458.906 1.876 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C[C@H]2CCCO2)cc1 14094706 FILYAZURGDZMBF-OAHLLOKOSA-N 469.589 1.512 0 40 JDAB COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(NS(=O)(=O)c4ccccc4)CC3)C2=O)cc1 15022162 XXOYMFGKUYVXHH-HXUWFJFHSA-N 471.535 1.548 0 40 JDAB Cc1nc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nn1-c1ccc(F)cc1 18151780 KEEWCZRETWUQEF-UHFFFAOYSA-N 459.503 1.666 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@H]2N=C(NC(=N)Nc3ccccc3)NC2=O)cc(C(=O)OC)c1 20799104 UNSDCNOPHCUCOV-MRXNPFEDSA-N 466.454 1.079 0 40 JDAB CCCN(C(=O)CSc1nncn1Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22193618 XBFBDQCJIABOHL-UHFFFAOYSA-N 495.565 1.935 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 22901607 OXYKONJPZGLPSY-UHFFFAOYSA-N 479.559 1.950 0 40 JDAB COc1ccc(CN2CCN([C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 22926384 ZPUZTIVHVXVUHC-NRFANRHFSA-N 486.638 1.734 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 22928510 ZSMDFMGCDXPSBC-FQEVSTJZSA-N 491.658 1.428 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)cc1I 22929732 SRIZVAABZATTAJ-UHFFFAOYSA-N 456.328 1.434 0 40 JDAB CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@H]1CCS(=O)(=O)C1 31610384 MEWOPNPVNLCXQE-FQEVSTJZSA-N 495.598 1.596 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1N1CCN(c2ccccc2)CC1 36589782 QGNWAKDGLPKGCM-KNQAVFIVSA-N 464.609 1.765 0 40 JDAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 38757175 XXLJUGBPKNCCKD-UHFFFAOYSA-N 473.960 1.985 0 40 JDAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCC(C(N)=O)CC2)cc1 57671793 DFXKAIVZKVRQBW-HXUWFJFHSA-N 472.546 1.839 0 40 JDAB CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC 67287407 RUDOHPQVPQEQQW-IBGZPJMESA-N 451.545 1.932 0 40 JDAB CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O 89299968 LIRBYBFPHAHBDU-UHFFFAOYSA-N 467.501 1.553 0 40 JDAB Cc1ccc(Cn2ccc(NC(=O)[C@@H]3C[C@@H](c4cnn(C)c4C)NS(=O)(=O)N3C)n2)cc1 208531912 OVJQHCMRKIUYCW-OALUTQOASA-N 457.560 1.500 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c(Cl)c1 222835529 CXPDLNHGHNLTEM-LJQANCHMSA-N 498.941 1.611 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)COc2ccccc2OC)cc1OC 223425439 DIJGRIYQFQCHOU-OAHLLOKOSA-N 452.529 1.917 0 40 JDAB COc1cccc(OCCNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 224113719 YYUDADPDPGWXCO-HNNXBMFYSA-N 450.513 1.816 0 40 JDAB COCC(=O)N1CCc2c(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)OCc3ccccc3)cccc21 1567391860 BFSUHBHFMXXYQU-UTKZUKDTSA-N 453.495 1.933 0 40 JDAB Cc1nc(C)c(C(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)s1 2037977857 QMILRVZLDIBVNE-APIJFGDWSA-N 450.517 1.221 0 40 JDAB CSc1ccccc1NC(=O)CN(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 2650458 MJLKDXJJZANFID-UHFFFAOYSA-N 496.593 1.422 0 40 JDAB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1 5741607 CXFDFSHVNKWFIH-YRXWBPOGSA-N 462.300 1.308 0 40 JDAB Cc1c(C)c2c(OCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)cc3c(c2oc1=O)CCC(C)(C)O3 8765145 QDOIFKYYMQIJMM-HUUCEWRRSA-N 465.524 1.166 0 40 JDAB biogenic CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(C)=O)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 8844368 MZXXWNWABKHVLS-MNVIUDHYSA-N 482.438 1.057 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1 8848927 CMOMWHPJACIDJV-UHFFFAOYSA-N 453.430 1.511 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)C2=O 8966237 LPWYHLKMTQALAN-ORAYPTAESA-N 489.019 1.735 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 8992144 BZDCIORLSHSHTB-MOPGFXCFSA-N 468.514 1.022 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@@H]2SC1 9431448 UCPQCABXXSZFAV-PBHICJAKSA-N 488.444 1.081 0 40 JDAB COCCN(C(=O)CSc1ncnc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9477997 VEXDQKKYSYJIAF-UHFFFAOYSA-N 458.544 1.490 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cc(C)ccc1C 9807375 KMEAZTCEBJXZBB-LJQANCHMSA-N 459.568 1.898 0 40 JDAB COc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1 9851006 BSCSPCXJPUACCF-UHFFFAOYSA-N 475.509 1.955 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 10027813 OTRLXGDVZFIPBC-QHCPKHFHSA-N 499.589 1.986 0 40 JDAB C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 12916883 AVWYLUYGHXBJBH-WMLDXEAASA-N 451.545 1.100 0 40 JDAB CSCC[C@@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12974622 FEACGWFQYOTLSO-GOSISDBHSA-N 497.639 1.329 0 40 JDAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1 13028941 CGPIQQYDWLFAIA-UHFFFAOYSA-N 474.539 1.503 0 40 JDAB COCCCN(C(=O)COc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13040695 IOOCQXAJMNLMOU-UHFFFAOYSA-N 452.511 1.924 0 40 JDAB COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1OC 13371886 VDMPZDKBXIRVML-RXVVDRJESA-N 471.572 1.923 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NC[C@@H]1CCCO1)OCO3 13570836 YONVDNNWVPJINQ-SFHVURJKSA-N 474.583 1.445 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1 14189940 FREJIHMZHUCSCR-ROUUACIJSA-N 477.608 1.241 0 40 JDAB Cn1c(=O)c2ccccc2n2c(SCC(=O)N(CCC(N)=O)c3ccc(F)cc3)nnc12 15517158 WZJPZLBJNKHJRD-UHFFFAOYSA-N 454.487 1.721 0 40 JDAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1 16035711 RUQQFQQMPXBOBR-RDXCRGQUSA-N 463.556 1.676 0 40 JDAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCN2CCOCC2)cc1 20312431 VXNFTRXMLAXPRO-UHFFFAOYSA-N 452.515 1.084 0 40 JDAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)c2)S1 21328826 ZNTIFRFHRBXQRP-ROUUACIJSA-N 490.582 1.807 0 40 JDAB CC[C@H](C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1 21976344 HKWSMYOAURBOMG-SFHVURJKSA-N 450.495 1.867 0 40 JDAB Cc1cc(C)cc(OCCN(C)C(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1 30894182 KBWCIKMLWACBOH-LJQANCHMSA-N 480.608 1.920 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)c12 32719581 DOXXAKKPZBAFNV-QRWLVFNGSA-N 495.561 1.870 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(OC)cc4)c(=O)c3s2)C1 33141224 JVKKEKKKUYYARQ-AWEZNQCLSA-N 470.555 1.853 0 40 JDAB CN1C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)N(C)C1=S 33649629 GLRKLNBUKPDCJE-UHFFFAOYSA-N 482.356 1.285 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)CC1 35307904 ONIKPFQEFHVZLY-UHFFFAOYSA-N 499.593 1.118 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)O2 38856631 CNIVCFWUVWBQDH-SFHVURJKSA-N 453.542 1.557 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67689640 ATZHPBLEAMZSOE-HXUWFJFHSA-N 490.004 1.927 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@H]3C2=O)c1 79494737 QNECBBMBNLEURK-JZXOWHBKSA-N 482.470 1.665 0 40 JDAB Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 143354080 WKOWRGGREVLXSC-UHFFFAOYSA-N 453.567 1.295 0 40 JDAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCCN1CCOCC1 408597738 XSJMASDOPSSRPS-UHFFFAOYSA-N 473.595 1.964 0 40 JDAB COCCNC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1C 408626245 VHQSCOPSJPQXML-UHFFFAOYSA-N 466.512 1.976 0 40 JDAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 408662739 XPXDBAQZSWWXNE-INIZCTEOSA-N 485.493 1.778 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)c(OC)c1 408669761 OJSSWPFOWKUMOW-AWEZNQCLSA-N 471.466 1.388 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1 409312614 MSONEBBJIIWCQU-UHFFFAOYSA-N 480.495 1.682 0 40 JDAB CN(CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)c1cc[nH]n1 643560293 JOBUVDBIGDCHAY-FQEVSTJZSA-N 455.559 1.963 0 40 JDAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1OC[C@H](C)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O 2037879501 AASDDOHZXOLZQS-IWEFOYFVSA-N 465.938 1.356 0 40 JDAB COc1ccc(OC[C@@H](O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 2421966 LVUWOYOPMGLSJX-KRWDZBQOSA-N 465.510 1.934 0 40 JDAB CN(C(=O)CSc1nc(O)c2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 2626309 UUFQRGSPSGDKEF-UHFFFAOYSA-N 464.507 1.571 0 40 JDAB C[C@H](OC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1 3342990 XOALPWPRBHICKE-SUMWQHHRSA-N 485.356 1.336 0 40 JDAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 9376809 LMJNWIAFSPLWCL-XMMPIXPASA-N 468.510 1.516 0 40 JDAB Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)s1 9518679 NVZGERZSBLOYMV-UHFFFAOYSA-N 497.584 1.141 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)CC2)cc1C 9646235 OIRJOSQOLVHOSE-FQEVSTJZSA-N 471.535 1.640 0 40 JDAB CC(=O)N1CCc2cc(S(=O)(=O)NCCn3nc(-c4ccc(F)cc4)ccc3=O)ccc21 9844641 AGTQZPMCHAPCEP-UHFFFAOYSA-N 456.499 1.937 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10232227 QIAKLDWHSHGMGO-INIZCTEOSA-N 451.355 1.814 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)CC1 12410052 ZQEFRHXEGAAXIS-HNNXBMFYSA-N 457.462 1.753 0 40 JDAB CS(=O)(=O)c1ccc(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(S(C)(=O)=O)c1 12517360 BQPNKJSRZJHTGR-UHFFFAOYSA-N 490.600 1.534 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12568572 DMBDXGOPLSYJCQ-UHFFFAOYSA-N 453.524 1.789 0 40 JDAB Cc1c(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c(=O)n(-c2ccccc2)n1C 12749682 RSEFUJQRLWSCSU-HNNXBMFYSA-N 490.611 1.321 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1C 13041618 LBVKEYQIUFXOAW-CYBMUJFWSA-N 499.973 1.802 0 40 JDAB Cn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1[C@H]1CCS(=O)(=O)C1 13405552 KPWWZEUFQHZVJA-LRDDRELGSA-N 477.568 1.103 0 40 JDAB CCOc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 16752706 ORKXMTXFIQEFJL-CQSZACIVSA-N 487.987 1.762 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)C2=CC(c3cc(OC)ccc3OC)=NS(=O)(=O)N2C)C1 20609557 NYOOTTIEGPHYEB-AWEZNQCLSA-N 465.528 1.369 0 40 JDAB COc1cccc(N2CCN(C(=O)CC[C@@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)c1 20723012 DJRITVDTGGUTOF-FQEVSTJZSA-N 480.521 1.973 0 40 JDAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 20803007 GLYFJRGQFHFYNN-JOCHJYFZSA-N 483.544 1.312 0 40 JDAB CCN(C(=O)COC(=O)c1ccc2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21939971 KZETXMLIQTVECY-UHFFFAOYSA-N 473.489 1.925 0 40 JDAB COc1ccccc1-n1nnnc1SCC(=O)NCc1ccc(CN2CCOCC2)cc1 23908053 OVCRRZBVKOHEQL-UHFFFAOYSA-N 454.556 1.912 0 40 JDAB CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@H]3O[C@]321 31499954 DZWMSKKYNYZQTC-XTNPNODESA-N 486.517 1.761 0 40 JDAB biogenic CCCCN1C(=O)C[C@H](C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)[C@@H]1c1ccc(OC)cc1 32722669 HMHGBXJECAKNLD-DHLKQENFSA-N 486.613 1.388 0 40 JDAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4ccc(S(C)(=O)=O)cc4)c(=O)n3c2)cc1 44169910 SXGZWYLLNKUATM-UHFFFAOYSA-N 495.517 1.799 0 40 JDAB Cc1noc(CCn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccccc3F)c2=O)OCO4)n1 57354855 VGCFWZXPKAKUKG-UHFFFAOYSA-N 467.413 1.604 0 40 JDAB CC(C)N1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 67337521 FBKFQYFGLFYGOM-UHFFFAOYSA-N 495.049 1.751 0 40 JDAB CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1 67870862 LPQSHEIPQPGGRY-WPFOTENUSA-N 463.630 1.805 0 40 JDAB biogenic,in-vitro OCCOCCOCCOCCOCCOCCOCCOCCOCc1ccccc1 90411671 KFJXPXAFUAPRSZ-UHFFFAOYSA-N 460.564 1.312 0 40 JDAB CC(C)(C)c1cc(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n(-c2ccccc2)n1 95385649 FBXNTWHYXUWNHB-LJQANCHMSA-N 459.616 1.913 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222795590 JZWHRLKJEZPZTF-INIZCTEOSA-N 493.582 1.642 0 40 JDAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 225713631 WQJNKPXEHQEVHI-INIZCTEOSA-N 497.595 1.509 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)s1 225842797 ZDNIEAJOCULXPG-JTQLQIEISA-N 460.559 1.605 0 40 JDAB S=C(NCCN1CCOCC1)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225905059 LXPVXRXBQVCIEG-UHFFFAOYSA-N 487.640 1.978 0 40 JDAB COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524730070 UIYUKARHEFMIFG-QGZVFWFLSA-N 490.509 1.340 0 40 JDAB biogenic COc1cc(CN(C)C[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585270607 ADDUHCVVWLLPDS-DEOSSOPVSA-N 457.575 1.269 0 40 JDAB Cn1cc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)cn1 643578930 MAIDQTLRRHDFTA-XZOQPEGZSA-N 499.612 1.379 0 40 JDAB CN1C(=O)[C@](O)(c2c3c(c([C@@]4(O)C(=O)N(C)c5ccccc54)c4c2OCO4)OCO3)c2ccccc21 1612081 GPQGORGUIOJBFM-CLJLJLNGSA-N 488.452 1.569 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 3432778 FPVXCBZFRFPCJN-JOCHJYFZSA-N 491.635 1.605 0 40 JDAB O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(S(=O)(=O)c3ccccc3)C1)C2)c1cncnc1 5437988 SIPWWKWIRFWWLP-JKSUJKDBSA-N 451.508 1.699 0 40 JDAB biogenic,in-vitro N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 8761990 XHGIWCXAACQYGK-OALUTQOASA-N 455.515 1.357 0 40 JDAB biogenic Cc1c(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(=O)n(-c2ccccc2)n1C 8893706 GHPPQVSQJFFPRU-UHFFFAOYSA-N 471.539 1.069 0 40 JDAB CCCc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)cc1 8897800 BQPCGZRFXILSIU-QFIPXVFZSA-N 462.572 1.193 0 40 JDAB Cc1ccccc1-c1nc(SCC(=O)Nc2ccc(C(N)=O)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 9517492 WHGCPFDQKSRABK-UHFFFAOYSA-N 490.545 1.832 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9614071 VHLQLWJPEAMXPM-JOCHJYFZSA-N 485.562 1.596 0 40 JDAB O=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1sccc1S(=O)(=O)N1CCCCC1 10841283 XKEQURQIDLWUBS-OAHLLOKOSA-N 490.625 1.258 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)ccc1C 12765293 QXHDQQURBCXLLQ-MRXNPFEDSA-N 484.600 1.130 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1C 13128108 LLZUWSJFOAABDX-UHFFFAOYSA-N 491.592 1.943 0 40 JDAB O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)NC[C@H]1CCCO1 13502863 RDHKNQQEBIZRJO-GOSISDBHSA-N 465.959 1.947 0 40 JDAB O=C(NCCO)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 13729496 OXFIINFXTHFIOQ-NRFANRHFSA-N 463.538 1.355 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1 14184833 IQMLREUGSOKCCP-BRWVUGGUSA-N 468.572 1.953 0 40 JDAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCN2CCOCC2)c2cccs2)cc1 17043131 SROAZUJJTHCAFS-LJQANCHMSA-N 465.597 1.136 0 40 JDAB Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1C 20519520 XTDLCLQXOOJRFU-UHFFFAOYSA-N 450.543 1.704 0 40 JDAB CCc1oc2ccccc2c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 22023676 IUSSRVZXNWBSII-CMDGGOBGSA-N 470.551 1.979 0 40 JDAB C[C@H](NC(=O)Cn1c(=O)c(N2CCOCC2)nc2cc3c(cc21)OCCO3)c1ccccc1 24755495 SMGSAQRECHUHTK-INIZCTEOSA-N 450.495 1.882 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 24760523 JTPONJWRKWAJPV-MGPUTAFESA-N 459.524 1.907 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1)N1CCCC1 36386785 SHYCJEGTJALLBZ-UHFFFAOYSA-N 460.556 1.138 0 40 JDAB COc1ccc(CNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 38772201 KPKCGOUEMGAAJC-CQSZACIVSA-N 450.513 1.946 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)c2cc(N3CCCC3)ccc21 40122882 RSZDLSKAWWJEQR-UHFFFAOYSA-N 475.615 1.512 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 100253337 YJFZFCJZWKCSLL-QILISPFLSA-N 461.518 1.898 0 40 JDAB CCn1c(COC(=O)[C@H](C)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 108492462 MEKWGJIJLMDCIS-USXIJHARSA-N 490.582 1.913 0 40 JDAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)CN(C)C)cc2)cc1 257325791 WULCQGMQMMWZIH-RPWUZVMVSA-N 452.599 1.877 0 40 JDAB CC(C)c1nc2ccccc2n1CC(=O)N1CCC[C@@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2 257344833 ZYVBNYCJMVCZII-RUZDIDTESA-N 465.554 1.944 0 40 JDAB COC(=O)C[C@H](c1cccc(OCC(N)=O)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418634 OCBWUDZISPZOKK-GOSISDBHSA-N 454.483 1.387 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(CC1CCOCC1)C2 1549166799 ITPXCEAKVQSTCE-QHCPKHFHSA-N 454.615 1.889 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(CO)o1)C2 1549168673 XOMGUXUPIVFJIW-QFIPXVFZSA-N 453.539 1.833 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCc2ccccc21 3365072 RTUDPPGHNODMOE-BFUOFWGJSA-N 452.916 1.500 0 40 JDAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 4195267 WFYZBKIKWLFQCZ-CRAIPNDOSA-N 492.575 1.287 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)S(=O)(=O)c1ccc2c(c1)OCCO2)OCCO3 6445997 GUJVMBJEUACYOG-UHFFFAOYSA-N 488.518 1.644 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc3c(c2)CC[C@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O 8789972 GUDKVGOOQSWBLK-RQGFDSHMSA-N 473.566 1.434 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(OC)c3c(c1)OCCO3)n2CC 9367368 IZLWREGUTZTSLY-UHFFFAOYSA-N 458.471 1.843 0 40 JDAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccncc1 9410532 NCACMGOFGFNZSA-NRFANRHFSA-N 458.584 1.940 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(C)on2)C(C)C)c1 9441962 LHYKGRQQCVVCHB-FQEVSTJZSA-N 494.570 1.950 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)NC(=O)N[C@@H]1C 9441978 PPLJELVRVRPUCN-LLVKDONJSA-N 474.539 1.858 0 40 JDAB Cc1cccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 9466106 RELVDRZVKFXQMV-UHFFFAOYSA-N 489.550 1.236 0 40 JDAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)nnc1C1CC1 9609353 OFURKNNOTWAPGV-UHFFFAOYSA-N 481.600 1.936 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9614202 UTYXZNNHPQFNDK-ZDUSSCGKSA-N 461.382 1.380 0 40 JDAB O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9690161 IAPFIOIFLVPJPE-UHFFFAOYSA-N 459.568 1.328 0 40 JDAB Cc1ccc(OC[C@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10386142 UAJSCXVBSHMMJT-GOSISDBHSA-N 455.559 1.727 0 40 JDAB O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14157397 LZZIHCGMFPVQPM-UHFFFAOYSA-N 473.595 1.718 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 15552420 MGDPWGOPTLNDFR-UHFFFAOYSA-N 481.596 1.157 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010106 LFVQUYLHZNMUQF-WKVINZIJSA-N 464.497 1.629 0 40 JDAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 16705657 VLYXEUIDJLEFBL-UHFFFAOYSA-N 473.598 1.113 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 20674902 UPYNFRSIPVLWLR-ZWKOTPCHSA-N 462.503 1.271 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1S(=O)(=O)C(F)F 22060688 DKJKWRXSQAWISL-GOSISDBHSA-N 495.504 1.606 0 40 JDAB NC(=O)CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1C1CC1 22749438 DBINAVXUOFDPPR-UHFFFAOYSA-N 458.588 1.346 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)Nc3nc(OC)cc(OC)n3)n2c1 24835698 GSPBOAYDHFRTLR-UHFFFAOYSA-N 481.560 1.298 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)ccc1OC 25061856 CMVNZSCXPCNUFK-STQMWFEESA-N 454.574 1.921 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1 25376980 BKROVYGWSRNGEM-LAUBAEHRSA-N 481.596 1.150 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)Nc3nccs3)c(=O)c2cc1OC 32124169 ADFRWIASMPPSOQ-ZDUSSCGKSA-N 477.568 1.747 0 40 JDAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 35380270 CCRPARVZSZINTB-CQSZACIVSA-N 450.517 1.031 0 40 JDAB COC(=O)[C@@H](C)C[C@@H](C)C(=O)N1CCOCCN(C(=O)[C@@H](C)C[C@@H](C)C(=O)OC)CCOCC1 39988583 INJFOBFBXSSBCT-JVSBHGNQSA-N 486.606 1.361 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC 67287388 OUJWPJWDDCAEMN-HXUWFJFHSA-N 476.530 1.081 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 95385658 RSWXYQYNAVIUAN-IBGZPJMESA-N 456.568 1.682 0 40 JDAB COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 96220873 MQBCKUJCGFZIMN-NJAFHUGGSA-N 450.495 1.313 0 40 JDAB biogenic CCOC(=O)/C=c1\s/c(=C/c2ccc(OC)cc2)c(=O)n1CC(=O)NC(=O)NCc1ccccc1 96839113 WOZPJNWICZEZPE-IDIAMYQHSA-N 495.557 1.117 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100876659 LSDAZANVQLMMEC-VZCXRCSSSA-N 465.509 1.282 0 40 JDAB CC1(C)O[C@H]2C[C@H](C[C@@]3(O)CC[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]23CO)O1 123315593 NLEDTDHSTUAHAH-VRNZPNQQSA-N 478.582 1.432 0 40 JDAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223254471 GQUVTEONUKRXDN-NRFANRHFSA-N 461.584 1.663 0 40 JDAB COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc(C(=O)OC)c1 224108495 LWMMFMULIPQVAY-UHFFFAOYSA-N 456.502 1.897 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)c1 408663459 YIZQYTJBHHXBJQ-KRWDZBQOSA-N 483.477 1.582 0 40 JDAB O=C(O)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C(=O)O)cc5)c(=O)c4cc3c2=O)cc1 2054563 JEUBUSASBVASTK-UHFFFAOYSA-N 456.366 1.287 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 3450336 KEOQQOHUSFKAAC-NSPYISDASA-N 482.898 1.125 0 40 JDAB NC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1 9253598 CQGHROGBXLQVED-OSICKASQSA-N 457.508 1.000 0 40 JDAB COc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 9510823 BSFSGTOPYBBIRO-JOCHJYFZSA-N 491.548 1.942 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1 9539680 JXKUHCOKDFRDLE-LJQANCHMSA-N 469.523 1.520 0 40 JDAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577389 JSMXDGUJRASVIY-IBGZPJMESA-N 485.484 1.316 0 40 JDAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1 9612895 UNRJOMXMWTYNJL-QFIPXVFZSA-N 485.606 1.989 0 40 JDAB CCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 9714471 PVOPDUJITMLGOJ-UHFFFAOYSA-N 461.364 1.766 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccccc2)CC1 9764154 JVOMRRZOSGKIAR-JOCHJYFZSA-N 457.552 1.606 0 40 JDAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 9824294 DANRUWMORHWWOM-UHFFFAOYSA-N 454.464 1.400 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1cccs1 12376355 TZFDEDXULOHFLW-IBGZPJMESA-N 464.425 1.981 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(CCC(N)=O)Cc3ccccc3)CC2)cc1 12767248 JZMKXGRHFUWSAI-UHFFFAOYSA-N 472.611 1.596 0 40 JDAB C[C@@H]1CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1 12860876 WMLQOELTNRBOKX-HZPDHXFCSA-N 457.980 1.589 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)OCc1cccc(F)c1)c(=O)n2Cc1ccccc1 13075184 YXLNHKGGNJGHOW-UHFFFAOYSA-N 466.469 1.937 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1OC 13096220 BPMVEZDFIMIVFF-KSFYIVLOSA-N 481.571 1.143 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCCCc1ccccc1 13690012 ORAONCJQHYTRDX-HNNXBMFYSA-N 452.554 1.919 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14190081 CQKIYXYMEUWJSO-UHFFFAOYSA-N 460.512 1.951 0 40 JDAB C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 16286834 PNFSBLYZOFQIOK-NRFANRHFSA-N 489.326 1.794 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(C)cc(C)c2)CC1 19820986 YDKQFDCKPDBIAE-QHCPKHFHSA-N 493.608 1.790 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20031541 IHDSWBRLWQCCOB-ZDUSSCGKSA-N 490.003 1.582 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20032697 HWGUEZGDRQUKQT-UHFFFAOYSA-N 481.596 1.417 0 40 JDAB CCCN(CC1CC1)C(=O)COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1 20822460 IHOGLLPWEOXOAO-AZUAARDMSA-N 452.573 1.619 0 40 JDAB C[C@@H](C(=O)Nc1ccc(Br)cc1F)N1CCN(CC(=O)N2CCOCC2)CC1 22928678 DXHQOUOVKIKEHS-AWEZNQCLSA-N 457.344 1.392 0 40 JDAB COc1ccc(CNC(=O)COC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1OC 23817862 IENBCOKISSWZBX-HSZRJFAPSA-N 455.467 1.330 0 40 JDAB O=C(Cn1nnc2ccccc2c1=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 24534824 GMCPBQWMABTSDL-UHFFFAOYSA-N 453.524 1.555 0 40 JDAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 33937024 RIFOIRXKTIILDP-UYAOXDASSA-N 484.557 1.801 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(c3ccccc3F)CC2)c(N)n(Cc2ccccc2)c1=O 35500500 DGXIHTAMAACVSZ-UHFFFAOYSA-N 465.529 1.804 0 40 JDAB CCCN(CCC)C(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O 67225595 UGXGKOAUNUWTIE-UHFFFAOYSA-N 460.604 1.997 0 40 JDAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 95945422 SUCOECVFEYGMIL-JLCFBVMHSA-N 469.523 1.088 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2ccc3ccccc3c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 106384317 CHHFGHQMWZQINE-QWQGWLCTSA-N 473.478 1.875 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1 222659847 HRBQQERPYMZIBM-SNVBAGLBSA-N 460.559 1.605 0 40 JDAB C[C@@H](C(=O)NCCO)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222733733 LWWQBCDWGVUGMS-SFHVURJKSA-N 473.595 1.586 0 40 JDAB NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 230094174 NAWIDBUIYAHRKJ-MOPGFXCFSA-N 483.999 1.044 0 40 JDAB CN1C(=O)CO[C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]21 257287035 POFFQNLCWHUJFF-GMAHTHKFSA-N 453.539 1.951 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 260716731 FEVPYRCNEPAXFO-PKTZIBPZSA-N 487.622 1.813 0 40 JDAB CCOC(=O)[C@H](CC)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C 922305 HBIGPDOAQVEBEB-INIZCTEOSA-N 454.574 1.937 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCC1 9049071 GCSMCLBHVOPVLP-UHFFFAOYSA-N 464.544 1.673 0 40 JDAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)Cn3cnc4sccc4c3=O)cc2)CC1 9253488 ONHMPHXRCSQDFG-UHFFFAOYSA-N 475.596 1.811 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(C)(=O)=O)c(C)c3)CC2)cc1 10112121 GELGRIZDQFUSMN-UHFFFAOYSA-N 451.570 1.822 0 40 JDAB COc1ccccc1CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2 10250494 QZWUKNSDTKQPDF-UHFFFAOYSA-N 454.508 1.873 0 40 JDAB NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2ccc3c(c2)OCCO3)c1N 12472603 HUIXTJKAGNPNHX-UHFFFAOYSA-N 467.507 1.559 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O 13042116 ORJYPQHXFOGNPL-HSZRJFAPSA-N 470.530 1.129 0 40 JDAB CC(C)CCN(C(=O)CN1C[C@H](C)O[C@H](C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13060785 CUNRERIXVBFYJI-HDICACEKSA-N 457.575 1.655 0 40 JDAB C[C@H](OC(=O)CSc1nn(C)c(=O)n(C)c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13074781 VLFYVQYAZJOGSB-QMMMGPOBSA-N 480.852 1.814 0 40 JDAB O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 13503200 LBSLHWZWJMYQNL-IBGZPJMESA-N 479.986 1.942 0 40 JDAB COC(=O)C1CCN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)CC1 13668929 VYUJLBIOLOKQDU-UHFFFAOYSA-N 480.324 1.469 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C[C@H]1COc2ccccc2O1 15447104 ZYMOEACHHQWFGG-FQEVSTJZSA-N 459.568 1.432 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 16428260 LVVNVSUVMSLNME-UHFFFAOYSA-N 453.542 1.526 0 40 JDAB COc1ccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1S(=O)(=O)NC(C)C 22384221 WANCQEQSNSNWFG-UHFFFAOYSA-N 490.582 1.905 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccco1 22536176 IMNRVJJWLJWLEM-VQTJNVASSA-N 454.483 1.532 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 23705079 XOSVXZLEKLNKAC-NRFANRHFSA-N 491.635 1.324 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(NC[C@H](c3ccc(F)cc3)N3CCOCC3)nc2)CC1 25057594 VJGNMPSNWHRYOU-OAQYLSRUSA-N 463.579 1.642 0 40 JDAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)C(=O)c1cccc(Cl)c1 32854475 QYTOOWGNOYJNSV-ZDUSSCGKSA-N 481.958 1.993 0 40 JDAB Cc1cccc(-n2c(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)nc3ccccc3c2=O)n1 32954498 PELUREHMMJRRLC-NRFANRHFSA-N 458.565 1.875 0 40 JDAB COc1ccc(NC(=O)[C@@H](C)NC(=O)c2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1 32983850 LLSPHEFQXDRURD-MRXNPFEDSA-N 461.540 1.782 0 40 JDAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CC(=O)N3CCCC3)CC1)cn2CC(=O)O 36365216 AKCZYPFNHNJNQH-JOCHJYFZSA-N 458.515 1.100 0 40 JDAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 40153085 NFNIJACBQLBVAN-SFHVURJKSA-N 494.529 1.570 0 40 JDAB COc1cc(N)c(Cl)cc1C(=O)N1CCC[C@@H](c2c(S(C)(=O)=O)cnc3ncnn23)C1 57730261 RQLJCXNEQJVHEJ-LLVKDONJSA-N 464.935 1.792 0 40 JDAB COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@H]1c1ccc(F)cc1 67204946 MUPLWZDGOUJSOL-QHCPKHFHSA-N 480.496 1.520 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)c1 96302098 PCPRGHSXDPGTFY-QHCPKHFHSA-N 481.572 1.920 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 100773035 FIUVZNZTZNDYCW-LFRCEIEQSA-N 485.578 1.893 0 40 JDAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 100778586 ODSSGDXDVMWCPA-TWMKSMIVSA-N 484.594 1.293 0 40 JDAB CN(C)C(=O)CN1CCN(C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2C2CC2)CC1 102833144 KJWHYTRATHLOLE-PYCFMQQDSA-N 467.599 1.375 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225430031 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CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@@H]1CCS(=O)(=O)C1 3412594 BSDPKIQTWUVMTF-LLVKDONJSA-N 458.945 1.473 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(C(=O)C4CC4)CC3)CC2=O)cc1 8744971 IPWOICVQKVRWMO-GOSISDBHSA-N 476.599 1.151 0 40 JDAB COc1ccccc1C1=NO[C@@H](Cn2c(NC[C@H]3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)C1 9144946 UTMAYKKUXIWFJL-HUUCEWRRSA-N 468.514 1.226 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)N1CCc2ccccc2C1 9284639 QYUHPMQATZOKPC-JXMROGBWSA-N 470.547 1.849 0 40 JDAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NCc1cccnc1 9423260 PXLSYQCCUKBXND-INIZCTEOSA-N 450.948 1.568 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577309 JKTSIYVIXXHOME-HXUWFJFHSA-N 481.521 1.567 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 9600472 SQXFAFSXTILIIB-KRWDZBQOSA-N 472.350 1.773 0 40 JDAB CN(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13098543 ATYYDGMQVVVHQF-HNNXBMFYSA-N 453.524 1.496 0 40 JDAB CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1 13607354 WNHWWLRRFWVNPP-UHFFFAOYSA-N 466.560 1.346 0 40 JDAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14094969 YMGHVHGXBKYANX-QPPBQGQZSA-N 471.623 1.854 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)NCC2CCCCC2)cc1 14765523 UXZFJXWCMMGQLY-LSDHHAIUSA-N 453.561 1.940 0 40 JDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CCC(=O)O)C(=O)O)CC1 15959276 LSNUOLLEUCBRTQ-AJTLQJAISA-N 485.578 1.893 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1 20031665 PXDGRUHZJGCIEQ-UHFFFAOYSA-N 451.570 1.360 0 40 JDAB C[C@@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 24829529 OQYFQHBFOKTXDA-GOSISDBHSA-N 474.583 1.983 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 56907981 BHEINVPJRREWIW-GOSISDBHSA-N 470.551 1.928 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286714 CUALBIPLZKFKBS-HXUWFJFHSA-N 460.531 1.462 0 40 JDAB CCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 248288204 HLCIYRCTLAERSO-ZSBSYDTGSA-N 489.365 1.939 0 40 JDAB O=C(N[C@H](CO)c1nc(-c2ccccc2)no1)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1627196718 DUGGXNDCRUGUDI-QXAKKESOSA-N 454.458 1.230 0 40 JDAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)no1 2037946872 LBNKKYBACJSVPO-VQTJNVASSA-N 457.527 1.411 0 40 JDAB NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1 667213 DGWDQXHJEIGSGE-UHFFFAOYSA-N 465.959 1.921 0 40 JDAB CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@@](NS(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2 2394180 JZRJCJDJIVFTNX-INIZCTEOSA-N 480.852 1.534 0 40 JDAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cn1 2634327 GQHGLXNBBCWJGE-UHFFFAOYSA-N 467.931 1.870 0 40 JDAB Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C(F)(F)F 3292218 IGPRUAOHWGBNLU-UHFFFAOYSA-N 450.468 1.526 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1OC 8707216 AKWKRMKFODHDSY-QHCPKHFHSA-N 486.550 1.517 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 8876922 HFVKNQSKMFZIKA-UHFFFAOYSA-N 457.867 1.898 0 40 JDAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCCC1 9096919 QUGVLZLBAHRSPU-UHFFFAOYSA-N 499.545 1.948 0 40 JDAB CC(=O)Nc1nc(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)[nH]c(=O)c1NC(=O)c1ccccc1 9518248 RKTVPZSTEFZAOQ-STQMWFEESA-N 459.528 1.709 0 40 JDAB Cc1cccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)[nH]c3=O)nc3ccccc3c2=O)c1C 9588762 MKLODCRQKSEMPE-UHFFFAOYSA-N 463.519 1.947 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)NC(=O)N[C@H]1C 9646706 BTEUZLGFOQIYAK-UMLSUDCWSA-N 459.524 1.639 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 11293749 KXGHPUYKGXFPFY-UHFFFAOYSA-N 480.564 1.809 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)C1 12506840 JMBVINMXYMWWNY-QGZVFWFLSA-N 492.598 1.329 0 40 JDAB NC(=O)Cn1c(CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)nc2ccccc2c1=O 12517311 VDVOTQDXWDYECU-OAQYLSRUSA-N 461.522 1.662 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)[C@H]1CCS(=O)(=O)C1 12786435 LTHHXIQUDAAAJT-IRXDYDNUSA-N 463.556 1.754 0 40 JDAB O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)N1CCN(C(=O)c2cccs2)CC1 12952031 GSTIJRIKPPAGKU-UHFFFAOYSA-N 457.581 1.952 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 13148121 QQLJRWNDBSADNT-KRWDZBQOSA-N 468.601 1.382 0 40 JDAB CCn1cc(C(=O)NCCC(=O)N2CCC(C(=O)OC)CC2)c(=O)c2cc3c(cc21)OCO3 13608745 OOSCSGKONVXUBW-UHFFFAOYSA-N 457.483 1.282 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 15958087 APMNJQBDRKMCMF-UJAPCULTSA-N 496.951 1.843 0 40 JDAB biogenic CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 16050564 UVJQXGPXXMTQTR-CYBMUJFWSA-N 461.496 1.661 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)NCCOc1cccc(C)c1)c(=O)n2CC(C)C 19296459 UTYFMIHOJNAAEP-UHFFFAOYSA-N 457.531 1.166 0 40 JDAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)ccc1OC 30866332 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O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 102382949 AAPSGPVCHJCNKF-OYRHEFFESA-N 471.579 1.350 0 40 JDAB C[Sn](C)(OC(=O)[C@@H](N)Cc1ccccc1)OC(=O)[C@H](N)Cc1ccccc1 196000286 UIWNEUPWWZZJML-GRFKIWPYSA-L 477.149 1.915 0 40 JDAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@@H]43)[C@H]21 245229425 XNRLJPMDYCDMFV-OEHRIFSWSA-N 477.608 1.304 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)C3(Cc4ccccc4F)CCN(C)CC3)CC[C@@H]2O)c(=O)nc1O 257210008 BSTAMDCHGOEVGI-SFTDATJTSA-N 472.561 1.876 0 40 JDAB CC(=O)N1CC[C@@H](O)[C@@H]2[C@@H](C1)N(C(=O)CCNC(=O)c1cncc(O)c1)C[C@H]2c1ccccc1 257211290 BYHLCVJWGTZOLD-NXYDZRKXSA-N 466.538 1.131 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@@H]4CCCCN4)CC3)n2)[nH]n1 257315543 VBWWGLIQSHLTSV-FQEVSTJZSA-N 481.649 1.927 0 40 JDAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)N1CCOCC1 408611523 XIKCFGBCJSUAIF-GOSISDBHSA-N 477.558 1.963 0 40 JDAB CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(C)(=O)=O 408703653 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O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12511032 YIUILHQBELBBDN-UHFFFAOYSA-N 456.524 1.893 0 40 JDAB Cc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(=O)[nH]1 12769940 NKLDVSHCZVWCQA-UHFFFAOYSA-N 472.489 1.871 0 40 JDAB NC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1 12820551 CJKSIGSNKTXCOE-UHFFFAOYSA-N 459.366 1.073 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O 13063319 BLKDHXSIQJCWNX-UHFFFAOYSA-N 469.542 1.984 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@]34C=C[C@H]2O4)CC1 13629859 JNTKIPINKPMEEC-ZBNTXBBCSA-N 468.510 1.232 0 40 JDAB COCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1=CCCCC1 14066802 PFSILHVKFSPPEY-UHFFFAOYSA-N 479.599 1.697 0 40 JDAB CCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O 17343127 JGHTZYNKZATOGW-UHFFFAOYSA-N 476.537 1.911 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20032422 GNAJFROJBHBZLL-UHFFFAOYSA-N 489.575 1.508 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 20567275 KLZCNRCJNIYBSI-RIZMYQCXSA-N 465.506 1.048 0 40 JDAB COc1ccc(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)cc1S(=O)(=O)NC(C)C 21478083 NJOSSARNAUQUEY-LJQANCHMSA-N 461.540 1.878 0 40 JDAB CC(=O)N[C@H]1[C@@H](n2nc(-c3ccccc3Cl)n(-c3ccccc3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O 35590880 LOTOICNGVBFNOO-MERXZDIISA-N 490.969 1.840 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC 67286489 HXWSVYGJCWUZRR-LJQANCHMSA-N 476.530 1.048 0 40 JDAB CC1=NC(=O)C2=C[C@H](CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)C=CC2=N1 83433996 UMFCLPYUJVAIQU-DOMZBBRYSA-N 458.496 1.744 0 40 JDAB COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1 96305313 VUMKKSUNTGJCAV-NRFANRHFSA-N 483.544 1.312 0 40 JDAB O=C(COC(=O)/C(=C\c1cccs1)n1nnnc1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1 96448590 ABDTVVYREQLOOE-VUVCFOEZSA-N 473.536 1.246 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(C)n[nH]3)CC2)cc1 222575621 CQVCFXAIVYGZNX-UHFFFAOYSA-N 453.590 1.821 0 40 JDAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1 222639555 CBSTTWZKRUVUOE-HXUWFJFHSA-N 460.508 1.817 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1OC 222742353 FUUTZCQULKUYLK-AWEZNQCLSA-N 450.513 1.973 0 40 JDAB CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1 225233757 HYQCJPVAQKMUBX-LJQANCHMSA-N 454.570 1.987 0 40 JDAB CN(C(=O)c1ccc(OCCN2CCCC2=O)cc1)[C@@H]1CCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 257220721 DLWQEGKOFCPBFY-WOIUINJBSA-N 493.568 1.636 0 40 JDAB Cc1cnc(NC(=O)CN2CCN(S(C)(=O)=O)C[C@H](COCc3ccccc3)C2)s1 257332476 XXLRAASOUXJCCS-GOSISDBHSA-N 452.602 1.800 0 40 JDAB COC(=O)COc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C 408584969 XGCKWAQWAURMDM-UHFFFAOYSA-N 451.453 1.921 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCOCC3)C2)cc1C 408592771 LRYJVIKIGJSLDA-LJQANCHMSA-N 453.605 1.633 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccccc2)cc1OC 408617760 JIECGUBNOUTFLO-UHFFFAOYSA-N 477.583 1.738 0 40 JDAB CN1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@@H]2CCC[C@@H](CCOc4ccccc4C(=O)N3)O2)CC1 514287583 NYUWWMWYHQRLKH-ROQCDXFCSA-N 470.614 1.790 0 40 JDAB COc1cc2nc(C)n(CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)c(=O)c2cc1OC 524730791 XHLXMKKRBCIDBX-JTDSTZFVSA-N 454.527 1.582 0 40 JDAB biogenic O=S(=O)(c1cnc(O)nc1O)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 618257339 WAKZDZDPKRGPBK-UHFFFAOYSA-N 487.504 1.882 0 40 JDAB Cc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)s1 6444705 YQGDFOSIMLWQCE-UHFFFAOYSA-N 475.531 1.512 0 40 JDAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)N1CCN(CC(=O)N2CCOCC2)CC1 8749951 VOTPMINZICFLJI-HSZRJFAPSA-N 460.575 1.569 0 40 JDAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 8880770 UXFIVYNFYQXNBY-UHFFFAOYSA-N 473.595 1.718 0 40 JDAB CC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 8981299 MZJPFAOLIDLUMX-OAHLLOKOSA-N 475.523 1.850 0 40 JDAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)ccc21 9548898 MEXOMPMKMYWAKZ-HSZRJFAPSA-N 485.562 1.659 0 40 JDAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NC[C@@H]1CCCO1 9661747 BKLSDWPVJBRZGF-NRFANRHFSA-N 487.578 1.650 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9875445 QUBIICUAMZQSQS-XMMPIXPASA-N 498.561 1.430 0 40 JDAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c(F)c1 10966400 KXOZHEYWECELAX-UHFFFAOYSA-N 471.474 1.293 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 12080789 BAIUNEXPCMWZAU-NRFANRHFSA-N 470.551 1.298 0 40 JDAB CCOc1ccc(NC(=O)C[C@](O)(c2nccn2C)C(F)(F)F)cc1S(=O)(=O)N(C)C 12548282 QXWCYAXIBARXIF-KRWDZBQOSA-N 464.466 1.848 0 40 JDAB CCCc1cc(C(=O)OCC(=O)N(CCCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)[nH]n1 12559939 LTMZMNJHJBZLLA-UHFFFAOYSA-N 498.540 1.069 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)cc1 12630544 DZQMFXKEHWNWPJ-VWLOTQADSA-N 498.605 1.771 0 40 JDAB CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12879077 FRPIPAYRUDMHAV-USKWEPLOSA-N 470.526 1.568 0 40 JDAB biogenic CCN(CC)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2CS(=O)(=O)NC)c1 12893351 BXTOIZJSECHHFB-UHFFFAOYSA-N 453.586 1.696 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)C1 13041166 ROVGSEPOHCFBAD-HXUWFJFHSA-N 465.616 1.720 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccccc1OC 13561445 VPBTVWYPPQXQLE-QHCPKHFHSA-N 483.525 1.336 0 40 JDAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 16753801 HZDPYGXMXJVGJY-UHFFFAOYSA-N 488.975 1.587 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(F)cc2)cc1OC 19868931 BKHRUNWJWQPDRN-UHFFFAOYSA-N 451.520 1.812 0 40 JDAB CCC[C@H](C(=O)NC1CCCC1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N 19941105 NOJRXULIRYEZOR-MRXNPFEDSA-N 480.635 1.216 0 40 JDAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Br)cc1 22228941 SGVOFYFPIGATQE-UHFFFAOYSA-N 496.383 1.767 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)s1 24948073 LNIBOPWRBHWLKQ-UHFFFAOYSA-N 485.653 1.584 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(Cc4ccc(Cl)cc4)C3=O)CC2)cc1 25702345 IWUPPZACUQCUBG-HXUWFJFHSA-N 477.970 1.983 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C[C@H](O)COc2ccccc2F)CC1 25764078 HKQMMKOBTGFREB-INIZCTEOSA-N 452.504 1.343 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n(C)c1=O 30057810 LBIWXZYTQDPONZ-UHFFFAOYSA-N 478.475 1.582 0 40 JDAB COCCN(C(=O)CN1CCC[C@H]1c1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32754410 NQAOGSXCMJRGCY-IBGZPJMESA-N 457.575 1.900 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCC(O)CC1)OCCO3 57595227 XWRNOZKQRHNSTE-QHCPKHFHSA-N 474.521 1.880 0 40 JDAB COc1cc(N)c(Cl)cc1C(=O)N1CCC(c2c(S(C)(=O)=O)cnc3ncnn23)CC1 57730037 FEYGJVKVPPQWFC-UHFFFAOYSA-N 464.935 1.792 0 40 JDAB CCCN1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 72329730 NCBJPKQTEIENNV-UHFFFAOYSA-N 454.487 1.346 0 40 JDAB COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(OC)cc4)C3)C2=O)cc1 225395389 RHBLLSDHLVPFTK-IRLDBZIGSA-N 479.533 1.040 0 40 JDAB biogenic,in-vitro O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408594349 QACWBJRWGVIRES-FQEVSTJZSA-N 451.976 1.678 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)c1 408657262 OQMAZXVGPFKETD-CQSZACIVSA-N 471.466 1.388 0 40 JDAB COCC(=O)N1CCN(CC2(O)CCCCCC2)C[C@](O)(COc2cccc(F)c2F)C1 585288136 XHIPLJDVYRQHPW-HSZRJFAPSA-N 456.530 1.951 0 40 JDAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CNS(C)(=O)=O)CC2)C1=O 643561711 DAOQSESTEPXPGG-UHFFFAOYSA-N 465.616 1.798 0 40 JDAB COc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)[C@H]4CCCN4C)CC3)c2c1 1616031789 AOFVAZNVOWBZNB-GOSISDBHSA-N 494.518 1.906 0 40 JDAB CCn1cc(Cl)c(C(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)n1 2037977844 ORVNAPRIDBZUOK-LUYZLQTOSA-N 467.910 1.017 0 40 JDAB CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)N(C)c3ccccc32)C(C(=O)OCC)=C(N)O1 2258467 KXVPNYGLIFWDJO-HSZRJFAPSA-N 458.467 1.435 0 40 JDAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1 4400390 WJLXAGMSMSQUKX-OAQYLSRUSA-N 451.506 1.634 0 40 JDAB CCOc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1S(=O)(=O)N1CCOCC1 8834402 AURLCGGEUHKRFQ-UHFFFAOYSA-N 470.569 1.280 0 40 JDAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc3ccccc3c2)CC1 9088994 RKCCHEKUKKOBIS-LJQANCHMSA-N 478.553 1.158 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)C1=O 9336874 ATJAYBOXCXZLIG-UIOOFZCWSA-N 489.532 1.745 0 40 JDAB O=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)NCc1ccc2c(c1)OCO2 9517792 XTZCKOQDYMJOMN-UHFFFAOYSA-N 483.282 1.785 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 11907005 XVBWXPWAXYJWCF-UHFFFAOYSA-N 469.972 1.917 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1 12803399 MPMGRMRMWGHQLQ-ZDUSSCGKSA-N 452.558 1.189 0 40 JDAB CC(C)(C)NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)CC1 12906818 CHBHSPHEIPXYFT-AREMUKBSSA-N 479.581 1.666 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 13060865 ZONIZMUKXQEPRV-UHFFFAOYSA-N 472.611 1.659 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 13690449 DNNGDBHIVBYWDD-SFHVURJKSA-N 477.608 1.814 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)N3CCCC3)CC2)cc1 14083424 ZESMVEDPXRBPAU-HXUWFJFHSA-N 474.583 1.733 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 17837236 YVKIFRYLURJFKP-ZIAGYGMSSA-N 485.946 1.247 0 40 JDAB CCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CCOC)CC1 19973373 MLIZTMPVLAQKJN-FQEVSTJZSA-N 455.519 1.007 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1C 20031208 BIHWLRDASIOERG-UHFFFAOYSA-N 469.585 1.368 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 20031967 PPMULEXMRGRODC-SFHVURJKSA-N 465.597 1.654 0 40 JDAB CC[C@@H](C)NC(=O)Cn1nc2n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC(C)C)cc3n2c1=O 23126208 IKCJJNPWIQSRSC-QGZVFWFLSA-N 490.564 1.912 0 40 JDAB Cc1ccccc1CN1CCN(S(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)CC1 24704514 BTPPQFDOVKHQAT-UHFFFAOYSA-N 469.604 1.902 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)n1 24766228 AIZZZTZLTPYYLZ-UHFFFAOYSA-N 453.590 1.770 0 40 JDAB COc1cc(C(=O)N[C@H](C(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)C(C)C)cc(OC)c1OC 32721332 UODWOLJFENAMHE-NRFANRHFSA-N 492.617 1.526 0 40 JDAB NC(=O)c1cccc2c1CCCN2CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 32916312 AKVQPKBKPCDUDF-UHFFFAOYSA-N 492.985 1.851 0 40 JDAB C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773713 YDPLLWIBBYPMMV-SIKLNZKXSA-N 476.581 1.172 0 40 JDAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)NCCc4ccc(S(N)(=O)=O)cc4)c3)n2)c1 67289410 FHZKMRASKWDJTF-UHFFFAOYSA-N 493.545 1.880 0 40 JDAB O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O 77099865 LNMDKRJNCQUVGL-UHFFFAOYSA-N 479.443 1.517 0 40 JDAB O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nc(NC[C@@H]3CCCO3)nc(N3CCOCC3)n2)C1 100138797 YZJWVFZLSAHUJK-BZSNNMDCSA-N 453.547 1.085 0 40 JDAB O=C(O)[C@H]1[C@@H]2C=C[C@H]([C@@H](C(=O)O)[C@H]2C(=O)OCc2cccnc2)[C@H]1C(=O)OCc1cccnc1 100961348 UKHOJWHYTHWJTO-XAWFRAJHSA-N 466.446 1.713 0 40 JDAB CS(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1 260731287 DVBGEVAQHCDZKG-SIKLNZKXSA-N 471.579 1.811 0 40 JDAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 260890639 PTIKOSCYJOIQLB-MRXNPFEDSA-N 499.611 1.295 0 40 JDAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408666116 SIPCSNONVJECHO-LVNJIZSUSA-N 454.479 1.932 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5cnn(C)c5)ccc4OC[C@@H]3C2)cc1 1772594527 IVYYKWHIDMAWST-IBGZPJMESA-N 497.577 1.802 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c(=O)n(C)c1=O 3235199 LOCOHSYHCPIBQL-UHFFFAOYSA-N 485.472 1.619 0 40 JDAB CCOC(=O)C1=c2s/c(=C/c3cccs3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1cccs1 8951242 IWFYLVZMYCEJNQ-UELRPHRMSA-N 474.585 1.673 0 40 JDAB Cc1ccc(Cn2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)cc1 9507933 VXOBSXCLDMYZLB-UHFFFAOYSA-N 477.546 1.708 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1 9764179 MLLNODHTGDEJCR-QFIPXVFZSA-N 475.542 1.826 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 9952291 FGZMEJYQAZISOU-RUZDIDTESA-N 477.521 1.518 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 10022289 GZVLPRFYAMPSPT-UHFFFAOYSA-N 486.535 1.345 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)CC1 11904054 QUCUBQXKVSKERN-INIZCTEOSA-N 479.580 1.519 0 40 JDAB CNC(=O)c1ccc(S(=O)(=O)NNc2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)cc1 12512556 NRTMEKXJPVDZJP-UHFFFAOYSA-N 469.589 1.554 0 40 JDAB O=C(c1ccncc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 12749390 WQYOCAJACOQDIJ-IBGZPJMESA-N 458.540 1.137 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@H](Cc2ccccc2)C1=O 12799060 OONUYNIVQBDASG-UYAOXDASSA-N 459.572 1.412 0 40 JDAB COc1cc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)ccc1-n1cnnn1 12881487 DGSOIZNBBXJLTJ-UHFFFAOYSA-N 461.438 1.305 0 40 JDAB CCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O 14244227 FMFLMLNYJQAGLS-ZBFHGGJFSA-N 464.540 1.664 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 16024915 DOFYAHSTBWILHC-FXKZBUDASA-N 455.898 1.655 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 17815816 ULXDFFKBMNZPTK-UHFFFAOYSA-N 463.581 1.546 0 40 JDAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)Nc1cccc2nsnc12 19078232 PBWUKFYLILKGJW-LBPRGKRZSA-N 454.464 1.997 0 40 JDAB CCCN(CC1CC1)C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1 20822450 IHOGLLPWEOXOAO-QUCCMNQESA-N 452.573 1.619 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1C 21331028 OBODJMMAJMKDOZ-SFHVURJKSA-N 475.567 1.885 0 40 JDAB Cc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1CCCN1CCOCC1 22409196 XIAJBYDEGDAGJR-UHFFFAOYSA-N 464.570 1.813 0 40 JDAB C[C@@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1=O 27329014 ULWMCOXSFTWWQJ-SFHVURJKSA-N 461.371 1.978 0 40 JDAB C[C@@H]1C[C@@H](OC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)O1 32736446 CKRTUCNCEWJTQW-CZUORRHYSA-N 458.920 1.200 0 40 JDAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 33546634 GKLXNGVNTYKNHY-SECBINFHSA-N 452.341 1.946 0 40 JDAB CCOC(=O)C1=C(CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)NC(=O)N[C@H]1c1ccccc1 34870183 ZOJQNSKQCVPBCS-QKKBWIMNSA-N 470.551 1.956 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)C1 36069583 HOWAIUPPYGCYST-WFASDCNBSA-N 457.462 1.753 0 40 JDAB CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c2ccccc21 40072468 DQMODGVLYVFRRL-OALUTQOASA-N 493.630 1.101 0 40 JDAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccnnc4)CC3)O2)c1 96036662 BDYPQXXJNIIVPS-FQEVSTJZSA-N 462.510 1.528 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(N)(=O)=O)ccc21 100877551 YKGJVDUMWJOEGS-LNVKXUELSA-N 487.515 1.761 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H]1CCCO1 101474718 JJEKIKXGXBDXQY-OKYOBFRVSA-N 451.589 1.571 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc12 105691465 LUEXQILLUDSFOP-SPLQCWDRSA-N 454.483 1.849 0 40 JDAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1cccnc1 225382737 VGUMJLRZHZOMRJ-MOPGFXCFSA-N 460.456 1.659 0 40 JDAB biogenic,in-vitro Cc1nc([C@@H]2CCCN2C(=O)CCN2C(=O)COCC2=O)ncc1C(=O)Nc1ccc(F)cc1 257207424 BHRPSHXMCRLYAS-SFHVURJKSA-N 469.473 1.615 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 408658243 QIOBKFBSKJSLST-QGZVFWFLSA-N 453.451 1.457 0 40 JDAB COc1c2c(c(CNC(=O)Cn3cc(Br)cn3)c3c1C(=O)N(C)CC3)OCO2 604404901 LLSIQPATPMCCFV-UHFFFAOYSA-N 451.277 1.327 0 40 JDAB biogenic OC[C@@H]1O[C@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](O)[C@H](O)[C@@H]1O 4743657 OLINLHROZJEXTO-TYCYOEEFSA-N 492.942 1.153 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)c1 6578045 PCCWPLVBSOENOB-UHFFFAOYSA-N 470.555 1.784 0 40 JDAB CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2cc(S(N)(=O)=O)ccc21 8720155 ABSWHJBLPLSINQ-UHFFFAOYSA-N 466.566 1.640 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 8735954 CTUVMHLHFQUJSO-OKZBNKHCSA-N 462.572 1.159 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C(F)(F)F)n1C 9507403 FILOHWSUEASNQL-UHFFFAOYSA-N 479.506 1.894 0 40 JDAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9631617 BQECEZIKSCJBFX-AZUAARDMSA-N 465.959 1.939 0 40 JDAB O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851828 DAZLWCNSIFDHSZ-HXUWFJFHSA-N 482.548 1.971 0 40 JDAB Cc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC[C@@H]2CCCO2)cc1Br 9910589 FUXGJFZGKPOBHX-HOCLYGCPSA-N 498.399 1.685 0 40 JDAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccc2c(c1)OCO2 10069719 SKSLOFLSTLLURC-CQSZACIVSA-N 492.506 1.103 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)NCCc3ccc(F)cc3)nc2)CC1 12543461 NSNRMEZWAMZICM-UHFFFAOYSA-N 452.577 1.608 0 40 JDAB COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 12549495 HKCWMZVNYZYEIY-UHFFFAOYSA-N 482.580 1.827 0 40 JDAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12786005 JAGAHUGNXBOCMZ-DOTOQJQBSA-N 492.554 1.959 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2)c1 13037935 YLDVVUQEKIFVPF-UHFFFAOYSA-N 486.638 1.967 0 40 JDAB COCCN(C(=O)CN[C@@H](C)c1cccc(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13056863 PKDFHDUDMBYXIM-AWEZNQCLSA-N 451.955 1.758 0 40 JDAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1=O 14160938 WUOQMWYFSFJCKE-HNNXBMFYSA-N 477.514 1.847 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 15957299 VRQNZLXFCFAANY-BKJGLDIHSA-N 482.924 1.535 0 40 JDAB biogenic COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3OC)CC2)c1 16187689 QDCOPCHIPJOCMP-UHFFFAOYSA-N 463.556 1.682 0 40 JDAB CC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 19078816 NTCMVFZLBHUVQW-QGZVFWFLSA-N 476.580 1.640 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1F 20450238 HYVKIUJCUIWMGU-UHFFFAOYSA-N 464.519 1.550 0 40 JDAB CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21941727 PDKXGHSRCZVEGP-UHFFFAOYSA-N 461.478 1.397 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(CCOc3ccccc3)CC2)C1=O 23247709 LHJUPMWMEWNRCB-DEOSSOPVSA-N 451.527 1.181 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnc3[nH]c4ccccc4n23)CC1 24777724 LSGOTNCZZNJKSL-UHFFFAOYSA-N 475.556 1.441 0 40 JDAB C[C@@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C[C@@H](C)O1 25571971 FPLFGQZHLGUBDH-QZTJIDSGSA-N 466.604 1.355 0 40 JDAB O=C(Cn1c(=O)ncc2c1cnn2[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1C(F)(F)F 32616624 DKVDPNZBVQXFRD-LLVKDONJSA-N 455.418 1.610 0 40 JDAB CC1(C)C(=O)N2c3ccccc3[C@](O)(C[C@@H](C(=O)O)n3cnc4ccccc4c3=O)[C@H]2N1O 35270978 GVRDYBOOMKTYKH-XTQVGHSUSA-N 450.451 1.456 0 40 JDAB biogenic,in-vitro CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2CCOC)CC1 57531018 QFMSOLVBWCXADH-FQEVSTJZSA-N 470.530 1.534 0 40 JDAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 97653902 OBQFHYVFQJCUQZ-UDWIEESQSA-N 459.524 1.904 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 102367279 IVDUWLDQXNGSGQ-OALUTQOASA-N 489.550 1.294 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C 408592931 MIHAHOOWAQYQKB-QGZVFWFLSA-N 475.567 1.744 0 40 JDAB COCc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3ccc(F)cc3)C2)n(-c2cccnc2)n1 2332241621 OGWJSQKKVSTRGH-GDIGMMSISA-N 461.519 1.923 0 40 JDAB COCCCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12 2355901 QKXGHUBYDLWLFT-UHFFFAOYSA-N 454.512 1.570 0 40 JDAB CCCCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3428072 AYOKTPNKGDIORW-UHFFFAOYSA-N 499.593 1.864 0 40 JDAB Nc1c(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(=O)[nH]c(=O)n1Cc1ccccc1 3443075 LZRRREHJGQLGPU-UHFFFAOYSA-N 479.474 1.921 0 40 JDAB O=C(CCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2ccccc2c1=O)NC[C@H]1CCCO1 4111139 MQHKDYRPUKXMSS-QZTJIDSGSA-N 488.610 1.859 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2 4388442 OKACNQIWDIJHSA-INIZCTEOSA-N 474.539 1.915 0 40 JDAB Cn1c(=O)c(C(=O)CSc2nc(-c3cccs3)n[nH]2)c(N)n(Cc2ccccc2)c1=O 9223635 QBJYOONEWYFJPG-UHFFFAOYSA-N 454.537 1.999 0 40 JDAB Cc1cc(C(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9336646 ZQAZPJRVRSTRCV-UONOGXRCSA-N 473.598 1.725 0 40 JDAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)c2ccco2)CC1 9438835 NLGDQKAOVMWYEK-MRXNPFEDSA-N 476.580 1.424 0 40 JDAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 9876981 NOWJTJHFMMZSJU-UHFFFAOYSA-N 458.452 1.201 0 40 JDAB C[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 10734574 BAUGJGVNIHMGIM-OAHLLOKOSA-N 476.507 1.470 0 40 JDAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1=O 12072179 XOEUMVBQRSRKOA-UHFFFAOYSA-N 494.577 1.630 0 40 JDAB CCCCn1c(CN2C[C@@H](C(N)=O)Oc3ccccc32)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12579372 GHKWRSGIYHOWCI-FQEVSTJZSA-N 488.548 1.988 0 40 JDAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13031281 HVUDHRXHOWGXDB-HNNXBMFYSA-N 456.524 1.762 0 40 JDAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2OC)n1N)[C@@H]1CCS(=O)(=O)C1 13069414 HCUWXTAUAKCANF-ZIAGYGMSSA-N 453.590 1.574 0 40 JDAB O=C(Cn1c(S)nnc1-c1cccs1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 24628194 VQRIWSRZSSNMQF-INIZCTEOSA-N 471.564 1.806 0 40 JDAB COc1cc2nc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC 31593770 SZIPSUQAKPUHCM-UHFFFAOYSA-N 458.540 1.588 0 40 JDAB Cc1ccc(-c2cc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325556 JPFRKGNJGQYJBX-DLBZAZTESA-N 451.570 1.477 0 40 JDAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCO3)c(=O)n1Cc1cc(=O)n2ccsc2n1 33693897 ZVFNLJOKZNIWRU-XESCPBGOSA-N 495.582 1.981 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1 35334319 JXDJGIZCYKNVCC-UHFFFAOYSA-N 470.595 1.892 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCC(O)CC1)OCO3 57595118 XGEGRNMBTCVBOJ-JOCHJYFZSA-N 478.484 1.977 0 40 JDAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2nc(C)no2)c(=O)c2cc3c(cc21)OCO3 62728236 NPWGKAJXCDTKNM-UHFFFAOYSA-N 479.449 1.669 0 40 JDAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3ccc(OC)cc3n(C)c2=O)o1 96222724 QKMPMEZRMQZUAI-SFHVURJKSA-N 484.505 1.733 0 40 JDAB biogenic COCCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(S(N)(=O)=O)ccc21 100872906 INHWQBQYWBXYLR-VZCXRCSSSA-N 451.526 1.755 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC[C@@H]3CCCO3)CC2)cc1 101466189 RCFLQXKVMGVMHX-OTWHNJEPSA-N 451.589 1.491 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)c1 138811236 IPIDWCUTUHQXDR-KRWDZBQOSA-N 483.477 1.582 0 40 JDAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cccc1OC 408530223 JRUPEXOLNIOVGX-XNTDXEJSSA-N 450.469 1.142 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1 408582213 BWMFEUSOXJUEQZ-GFCCVEGCSA-N 450.469 1.574 0 40 JDAB CCN1CCN(CC(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)CC1 643557471 WJHYSBHVRIMCNX-HHHXNRCGSA-N 486.657 1.875 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(=O)N2 3622575 ZWYGNFYYHLMPME-HNNXBMFYSA-N 451.188 1.531 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)NCc1ccco1 8826318 MJSXMQKWGMONLP-UHFFFAOYSA-N 491.566 1.764 0 40 JDAB NC(=O)c1cnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)s1 9616570 UICHTZVHVGRJDU-UHFFFAOYSA-N 479.584 1.506 0 40 JDAB CCn1c(CN2C[C@@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 12547834 JXNDPOMILBHGKA-FQEVSTJZSA-N 457.556 1.820 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12932613 YQLZUBBBKUGAMG-NRFANRHFSA-N 451.479 1.886 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 13117574 HIUQVVDKIFXEDU-UHFFFAOYSA-N 494.570 1.299 0 40 JDAB COc1cccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)c1 13151035 SXUQHCYBXKUAEA-LJQANCHMSA-N 461.540 1.302 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2 13725774 VIYHPMUGXMKYRS-LLVKDONJSA-N 454.482 1.537 0 40 JDAB CCOc1ccc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1S(=O)(=O)N1CCCC1 14129398 QTCSRZYENCBMDF-MRXNPFEDSA-N 496.615 1.766 0 40 JDAB CCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 15228650 NOSAFZVTMGTTND-HXUWFJFHSA-N 465.597 1.667 0 40 JDAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 16685454 GYAXRBLAKTZMBV-GHTZIAJQSA-N 480.546 1.851 0 40 JDAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)Nc2cccc(Cl)c2)CC1 20465563 DRLOZTHERLXCBQ-WZYRSQIMSA-N 490.988 1.782 0 40 JDAB biogenic,in-vitro COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20611010 VEBXYTMHRDGZLW-MDTICMOCSA-N 482.924 1.535 0 40 JDAB biogenic O=C(CN1CCOCC1)Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1 34201521 WONTYJAAURRTAQ-UHFFFAOYSA-N 475.390 1.588 0 40 JDAB O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 34704158 JKTMZICCPXRFGQ-UHZRXMQZSA-N 493.557 1.403 0 40 JDAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 35399804 VINWXEWTTUFTFF-KRWDZBQOSA-N 471.579 1.915 0 40 JDAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccnnc4)CC3)O2)cc1 96036718 CLEYZJVYZZHFSH-HXUWFJFHSA-N 462.510 1.528 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 101453159 PSFUCQBYNSURMM-FAPUVCABSA-N 463.826 1.392 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223398431 SYYLWKMMIBAYAV-LJQANCHMSA-N 491.566 1.743 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1 224587041 XKIPILNWQPECPW-GOSISDBHSA-N 461.584 1.998 0 40 JDAB Cc1cc2nc(CCC(=O)N3C[C@H](n4cc(C)c(O)nc4=O)[C@@](C)(O)C[C@@H](O)C3)[nH]c2cc1C 257311253 UIRTUEGYXQGWSD-MTJJIEKYSA-N 469.542 1.269 0 40 JDAB Cc1ccsc1S(=O)(=O)N1CCOC[C@]2(CC[C@@H](CNC(=O)c3ccnnc3)O2)C1 2055793451 GCRKAGITDAVLKO-LPHOPBHVSA-N 452.558 1.215 0 40 JDAB Nc1ncnc2c1c(-c1nnc(-c3ccccc3)c(-c3ccccc3)n1)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5121291 RNVFVLWYXWEFRK-QCTYULRHSA-N 497.515 1.811 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cn2nnc3ccccc32)c1 9339073 NFULEZRRBZEGNU-UHFFFAOYSA-N 472.571 1.937 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)c(=O)n(C)c1=O 9439660 ABWWVCIKUPXQKT-UHFFFAOYSA-N 483.937 1.994 0 40 JDAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccco1 9478653 IHZFYPLNQNNAEC-QFIPXVFZSA-N 497.573 1.958 0 40 JDAB CCN(C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 9544279 OYSMYEVKUWUBOK-GOSISDBHSA-N 470.975 1.771 0 40 JDAB CC(C)[C@@H](CNC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCOCC1 12976282 PFXGMNWVDYOCMF-HXUWFJFHSA-N 494.614 1.242 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C(=O)OC)cc1 13692817 ZDVJSOAEAHNPCZ-UHFFFAOYSA-N 468.509 1.739 0 40 JDAB CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)NCC(=O)Nc1ccccc1Br 19355515 VHVQEDDRDNOWNQ-UHFFFAOYSA-N 497.419 1.962 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)c1 19820996 LLLOYPLLFWBSIG-XMMPIXPASA-N 477.609 1.777 0 40 JDAB CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1 22908892 MNPMBKNOPOAKKT-UHFFFAOYSA-N 456.568 1.998 0 40 JDAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 23865314 MXPZIZVXFMEZBN-QHCPKHFHSA-N 453.451 1.612 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 23873149 RXYZMPSKPRSNDI-QHCPKHFHSA-N 486.550 1.287 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(C)cc(-c2ccccc2)n1 24174502 PQQWJQKLDLPRIK-KRWDZBQOSA-N 462.597 1.696 0 40 JDAB Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c(=O)n(-c2ccccc2)n1C 32814734 SGPTXRKLILLKBV-UHFFFAOYSA-N 455.540 1.919 0 40 JDAB COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 32814975 YSVGVKJBFCXGNY-UHFFFAOYSA-N 490.538 1.631 0 40 JDAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C1=O 35344139 QGMGGPMMDJKUHQ-MHZLTWQESA-N 491.592 1.764 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2CCN(C(=O)c3ccco3)CC2)C2CCCC2)c(=O)[nH]c1=O 35400113 ACKQXNZIDWXEAX-UHFFFAOYSA-N 486.573 1.246 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@@H](c3ccco3)CC(=O)[C@@H](C)[C@@H]24)CC1 100785238 XOYYBFLPFJVFEL-ITHSDTCSSA-N 483.521 1.381 0 40 JDAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223115057 KIUDRUSWDRZNRE-OAQYLSRUSA-N 496.029 1.934 0 40 JDAB CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCO)c1ccccc1)S(C)(=O)=O 223400306 FNWOFSTVHURDBZ-HXUWFJFHSA-N 467.975 1.410 0 40 JDAB Cc1c(C(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)oc2ccc(F)cc12 257228507 FUDIQGUWVASEPO-PXNSSMCTSA-N 454.520 1.944 0 40 JDAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3c(c1)oc(=O)n3C)C2 257230796 GDYMPPRLZPVDEF-OLLUBJOZSA-N 477.565 1.954 0 40 JDAB CO[C@]1(c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 504672367 YIVKIDWTTVMRBY-IOOQWTENSA-N 480.941 1.372 0 40 JDAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nccs3)[nH]c2=O)cc1OC 2712633 SKMNHPIYEBVULJ-UHFFFAOYSA-N 462.513 1.809 0 40 JDAB CCc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)cc1 3340875 QSYSDIQVCHFUSD-UHFFFAOYSA-N 477.546 1.903 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H](C)C(C)C)n2N)c1 3343054 DWUJBHXEXXXAMU-CQSZACIVSA-N 454.622 1.942 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 8918237 SKJCKAJUWUKHAY-KMFMINBZSA-N 471.551 1.599 0 40 JDAB biogenic CCn1c(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 9468499 ZARLKXLCUICZBR-UHFFFAOYSA-N 488.522 1.508 0 40 JDAB O=C1CCC(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)=NN1c1c(F)c(F)cc(F)c1F 9491104 LCSDDVUFLYJXMB-RYUDHWBXSA-N 491.463 1.921 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(N2CCCC2=O)cc1 9548806 LVRTZWUYTBLMTC-UHFFFAOYSA-N 484.578 1.217 0 40 JDAB O=C(CSc1nnc(NC2CC2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9813526 IEUOORMXHBKRDN-UHFFFAOYSA-N 455.587 1.864 0 40 JDAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 9952920 OPCDJXROPVVNCJ-XMMPIXPASA-N 496.545 1.733 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)n2c1 11182147 WWCFWKMUILVSTH-LBPRGKRZSA-N 456.594 1.865 0 40 JDAB C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)N1CC(=O)Nc2ccccc21 11279618 XYJWHBRCZIBLLB-HOTGVXAUSA-N 496.545 1.765 0 40 JDAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12760972 HDUGKOSDXGFDCD-UHFFFAOYSA-N 483.587 1.454 0 40 JDAB COc1cccc(-c2noc(COC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCO4)n2)c1 12865226 UCLLNZXAWQTTGX-UHFFFAOYSA-N 475.479 1.928 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1=O 12877336 DDJVJOZVEHMYRO-UHFFFAOYSA-N 470.530 1.158 0 40 JDAB O=C(CSc1nc(CC2CCCC2)n[nH]1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 13000494 CJCMMJSKXIJMQV-UHFFFAOYSA-N 479.628 1.967 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 13097706 BKSLOXFDDDZYIF-QHCPKHFHSA-N 488.566 1.435 0 40 JDAB COc1ccc([C@@H](CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)N(C)C)cc1OC 13117251 UKCXUPOEGIQWMP-LJQANCHMSA-N 495.573 1.897 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1cccc(OC)c1 13509001 SDTHXWFIUWDRTE-HSZRJFAPSA-N 483.525 1.336 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2CC(=O)N2CCC(C(N)=O)CC2)cc1C 13640016 YNZJLIBQTAGWQV-BHDDXSALSA-N 483.613 1.468 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(NC(C)=O)c1 13727797 XBHHKISDTTUNEV-LBPRGKRZSA-N 467.525 1.767 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O 14506300 JWCLWXYDOUNPRK-UHFFFAOYSA-N 477.521 1.739 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 14685618 FBAPECQGOBZUBH-UHFFFAOYSA-N 471.988 1.494 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1C 14731364 UOAIQIKODYNDIS-UHFFFAOYSA-N 472.611 1.432 0 40 JDAB COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 15452043 ZHHXUSGWLZHPCM-UHFFFAOYSA-N 464.519 1.738 0 40 JDAB O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 15894246 HUGRUTFDHAQGMM-ICLZECGLSA-N 464.566 1.331 0 40 JDAB COc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1OC 15934632 NEIWKJVQWHAGAV-UHFFFAOYSA-N 458.467 1.340 0 40 JDAB COc1ccc(CCN2C(=O)[C@@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C(=O)N=C2O)cc1OC 17015729 OBSBAIOQIIZYQT-ATIYNZHBSA-N 478.549 1.892 0 40 JDAB CSc1nc2nc(C)c(CC(=O)OCC(=O)N3CCN(c4ccccc4)CC3)c(C)n2n1 19614635 WOJGWGKDFUWLJM-UHFFFAOYSA-N 454.556 1.898 0 40 JDAB CCN(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)CC(=O)Nc1ccc2c(c1)OCCO2 21581026 GKRYQJWCPWEBJV-UHFFFAOYSA-N 462.453 1.751 0 40 JDAB CCc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)N(C)C)cc1 22684481 FPOBXXAVNHXXCO-RBBKRZOGSA-N 493.651 1.747 0 40 JDAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OC 26112040 SKAWAHSYRYLEIP-UHFFFAOYSA-N 461.540 1.680 0 40 JDAB O=C(Cn1cc(I)c(=O)c(I)c1)NCC1CC1 27460021 HJHTWQUADKLITJ-UHFFFAOYSA-N 458.037 1.584 0 40 JDAB CCN1CCN(c2ccccc2NS(=O)(=O)c2ccc(OC)c([C@]3(C)NC(=O)NC3=O)c2)CC1 32927800 FPGXBQXXICAFST-QHCPKHFHSA-N 487.582 1.693 0 40 JDAB CCOC(=O)O[C@@H](C)OC(=O)[C@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1(C)C 36385313 PFOLLRNADZZWEX-JWLQBQHUSA-N 465.528 1.296 0 40 JDAB in-man CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1 36410248 QBRNJRNLLBDYKK-UHFFFAOYSA-N 497.687 1.407 0 40 JDAB COCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 40105275 AYPPFXGHXHEVDF-UHFFFAOYSA-N 493.563 1.935 0 40 JDAB CC1=NN(CCN2CCN(c3ccccc3F)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 56979795 HATZZQYKMAFUMN-INIZCTEOSA-N 468.537 1.152 0 40 JDAB COc1ccccc1NC(=O)NC[C@H]1O[C@H](Cc2cc(CN3CCOCC3)on2)CC[C@@H]1O 77263456 SFXZNYIGSVEXNZ-RBDMOPTHSA-N 460.531 1.788 0 40 JDAB biogenic,in-vitro COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)C1 104686293 LOODBELPDDEKOM-JKSUJKDBSA-N 499.545 1.884 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222743308 DQEBSABTPVZYCN-UHFFFAOYSA-N 491.595 1.684 0 40 JDAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223485813 JDVDDIQTPNCWOQ-OAQYLSRUSA-N 460.600 1.895 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC 226037277 NWCTUZSQJUBUJI-UHFFFAOYSA-N 485.584 1.522 0 40 JDAB Cn1ccnc1[C@H](NC(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)c1ccc(Cl)cc1 245237695 REDGLDFJXCDWMG-QFHJOOASSA-N 479.990 1.687 0 40 JDAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@@]4(CCCN4Cc4ccccc4)[C@@H](O)C3)ccc21 257284928 PEXDOIGPXTUUEN-OZXSUGGESA-N 463.582 1.917 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 1365346 NEUBMIPZNXEVCQ-QGZVFWFLSA-N 456.528 1.388 0 40 JDAB COc1ccc(OC)c(-n2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccc(OC)cc43)c2=O)c1 2128528 HOEPXKXFPLXXRX-NRFANRHFSA-N 464.478 1.974 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1 2341099 NWCQKCKDFRDIKY-UHFFFAOYSA-N 450.513 1.868 0 40 JDAB COc1ccc(OC)c(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c1 3295678 NREFZJOCYGOYCA-HXPMCKFVSA-N 471.915 1.811 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccccn1 3376801 OYSQISPKYBYEJU-QGZVFWFLSA-N 451.570 1.612 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 4411605 DORXNFWZPTYMBY-LJQANCHMSA-N 466.535 1.980 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)cc1 4791582 IPWHSSMLGRCTAK-UHFFFAOYSA-N 492.557 1.552 0 40 JDAB COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1 9116738 QMALJVKUUZERKA-UHFFFAOYSA-N 476.584 1.368 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 9217142 MZOYDVZKTQAUDJ-DEOSSOPVSA-N 463.494 1.432 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9313924 RMRJDZWRGUDSMB-UHFFFAOYSA-N 476.555 1.749 0 40 JDAB COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1ccc(Cl)nc1 9335150 AJHUMBJQZSTKHA-UHFFFAOYSA-N 469.903 1.560 0 40 JDAB CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)NCCCN)c(=O)n3Cc2ccccc2)CO1 9435912 AIWBEPPMWWBIKG-UHFFFAOYSA-N 456.568 1.589 0 40 JDAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccccc1 9519774 NQDPAHPSJOAJQH-UHFFFAOYSA-N 455.536 1.590 0 40 JDAB Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cc(-c2ccccc2)n[nH]1 9540835 NVNFOYDYJLHXQY-UHFFFAOYSA-N 470.540 1.427 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2c[nH]nc2-c2ccccc2)c(=O)[nH]c1=O 9746885 CVIVUPLCRJQPIQ-UHFFFAOYSA-N 484.513 1.145 0 40 JDAB Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9777790 NXJWPDSPPDVYLO-UHFFFAOYSA-N 487.007 1.402 0 40 JDAB CN(C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)[C@H]1CCS(=O)(=O)C1 9872087 PGLCFFGUOULGSX-AWEZNQCLSA-N 487.625 1.740 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC3)cc1 12342422 PNTTWSFOBIRKDO-UHFFFAOYSA-N 475.542 1.790 0 40 JDAB CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(N)=O 12393252 QDUQKSGRTRCQOP-JVPBZIDWSA-N 473.574 1.735 0 40 JDAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@H](Cc2ccccc2)C1=O 12517455 JLJPQINLZPFXDA-OAQYLSRUSA-N 451.527 1.514 0 40 JDAB C[C@@H]1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12825136 XDDJWWATQGAXTH-MRXNPFEDSA-N 466.556 1.803 0 40 JDAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)Nc1c[nH]c(=O)[nH]c1=O 13084104 MNURCAJSTRYKMD-UHFFFAOYSA-N 465.470 1.979 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)cc1 13513653 UYMDYKBQZIKMIB-IBGZPJMESA-N 479.624 1.697 0 40 JDAB C[C@@]1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)CCS(=O)(=O)C1 14142103 OPMCADTVEXEDGY-OAQYLSRUSA-N 497.618 1.202 0 40 JDAB Cc1ccc(CN(c2ccc(OCC(=O)NCCN3CCOCC3)cc2)S(C)(=O)=O)cc1 22231905 PSUKNVDOSHPUCJ-UHFFFAOYSA-N 461.584 1.788 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnc(C3CCCCC3)n2N)CC1 24770585 GLYKCCPDIDYMSC-UHFFFAOYSA-N 483.620 1.270 0 40 JDAB O=C(N[C@H]1CCS(=O)(=O)C1)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCC2 27663056 PFEMGYOCUYSIMR-LRDDRELGSA-N 462.549 1.932 0 40 JDAB COc1cccc(N2CCN(C(=O)C[C@@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)c1 32105552 KAHPRTLLSJQCBI-IBGZPJMESA-N 466.494 1.788 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(NC(C)=O)cc4)c(=O)c3s2)CC1 67225981 DRDLDUMOZOOMTC-UHFFFAOYSA-N 455.544 1.592 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1 100773500 OTQLGYPCGBVSIL-GJGATLCTSA-N 498.621 1.683 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@@H]5CC[C@H]4C5)CC3)nc21 101742606 GSRNCNYVXKLELZ-KEYYUXOJSA-N 456.572 1.695 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223534204 SSWZGOJEQCSEPT-QGZVFWFLSA-N 464.563 1.992 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 225396476 DVCLYFMIFVMLES-CQSZACIVSA-N 481.958 1.998 0 40 JDAB COc1ccccc1CN1CCCc2c(C)nc([C@H]3CCCN3C(=O)CN3CC(=O)NC3=O)nc21 257268270 MKXZEWRVJOBQTC-LJQANCHMSA-N 478.553 1.962 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3cn(C)cn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257268642 MMOHZWZYJCPJMB-CNDWEZDNSA-N 456.587 1.687 0 40 JDAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1 408594219 PCNOZEAAWBLKAU-UHFFFAOYSA-N 461.584 1.725 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc(C(=O)OC)c1 408622762 RBPGBHDWVZSSEN-UHFFFAOYSA-N 464.496 1.982 0 40 JDAB COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524730414 IMTOJUVTYBUZTJ-KRWDZBQOSA-N 490.509 1.340 0 40 JDAB biogenic CCOC(=O)/C=c1\s/c(=C/c2ccc(OCC)cc2)c(=O)n1CC(=O)N1CCC(C)CC1 3337892 XRTMVOHOXNTJNG-ZDSRVCFVSA-N 458.580 1.739 0 40 JDAB CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)c(=O)n(C)c1=O 3409309 DOFFVXZILVOGSF-HNNXBMFYSA-N 490.944 1.213 0 40 JDAB CCOc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCOCC1 8824015 ZABRRHRKQCBMAP-UHFFFAOYSA-N 482.489 1.776 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCCO2 9909817 RVXVZPKJSGPKKF-OAHLLOKOSA-N 468.553 1.518 0 40 JDAB Cc1ccc(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1S(=O)(=O)N(C)C 10594897 QOCLDNXKHPOQLI-UHFFFAOYSA-N 475.445 1.608 0 40 JDAB CCCCNC(=O)NC(=O)COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11053635 FETYTUDRFJNHBD-UHFFFAOYSA-N 471.440 1.529 0 40 JDAB Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1 12004377 MINWPEACXIKRLY-HNNXBMFYSA-N 450.604 1.041 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(=O)[nH]c1=O 12679277 FACLQSRPXFHSJJ-UHFFFAOYSA-N 454.439 1.722 0 40 JDAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)[C@@H]1COc2ccccc2O1 12694667 FAHIBVWPJACITH-NRFANRHFSA-N 471.469 1.965 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)NCC(C)(C)N3CCOCC3)CC2)cc1 13114291 YXVOQZUTBDIQBB-UHFFFAOYSA-N 452.621 1.937 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1 13116242 DNXCJDKDRNBFKI-VBKZILBWSA-N 453.586 1.503 0 40 JDAB O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 13503344 QDGLXHBQQGOMPC-IBGZPJMESA-N 463.531 1.428 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 14067648 ICIGUZFFWLWJIV-GOSISDBHSA-N 461.588 1.738 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 20031807 VNTDEWNKGRSQBB-HNNXBMFYSA-N 471.988 1.705 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20245872 RZDIWMYIMMXVMR-UHFFFAOYSA-N 451.501 1.985 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1CCCN1CCOCC1 22374431 OLGCZPVLXDYEHJ-UHFFFAOYSA-N 464.570 1.731 0 40 JDAB COc1ccc([C@@H](NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc2)cc1 22806559 CJRQLMQOFDEWDK-QPPBQGQZSA-N 457.596 1.706 0 40 JDAB COC(=O)c1ccccc1-n1ncc(N2CCCN(CC(=O)NC(C)C)CC2)c(Cl)c1=O 26706041 IYEKKEVMWODPEK-UHFFFAOYSA-N 461.950 1.709 0 40 JDAB COc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)CC1 30850737 CRMNUKUYBUUZHC-UHFFFAOYSA-N 459.568 1.820 0 40 JDAB CCOc1ccc([C@@H](CNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)N2CCOCC2)cc1OC 32739257 AVFYJWIDTNFEOH-LJQANCHMSA-N 490.582 1.081 0 40 JDAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)N1CCN(S(C)(=O)=O)CC1)CC2 35335110 UVGAIGVVGNNTNF-DEOSSOPVSA-N 473.595 1.755 0 40 JDAB C[C@H](C(=O)NC(=O)NC1CCCCC1)N(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 48260311 YSADSXDFEZQTLC-MRXNPFEDSA-N 453.584 1.545 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3s2)C1 67226385 DBYJDPYIRIGVOQ-AWEZNQCLSA-N 490.536 1.800 0 40 JDAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)c2C)c1 71327472 LQQVKDWNFRIBRP-UHFFFAOYSA-N 453.455 1.901 0 40 JDAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 224301559 VAEHOPSEJFUDSN-UHFFFAOYSA-N 475.523 1.916 0 40 JDAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1ccccc1 408573416 BIBZIGKUDBIONZ-FQEVSTJZSA-N 480.565 1.896 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1 524731127 KWVYRAROAXPTLT-UMGGQSCQSA-N 454.527 1.365 0 40 JDAB biogenic CC(C)c1ccnc(N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)CC2)n1 1567298792 OWFRENDVLNAWPW-NQIIRXRSSA-N 455.534 1.592 0 40 JDAB Cc1c(NC(=O)[C@H](C)SC2=NN3CCS(=O)(=O)N=C3S2)c(=O)n(-c2ccccc2)n1C 3268312 OAWXNDJYAZRXKQ-LBPRGKRZSA-N 480.597 1.564 0 40 JDAB O=C(OCC(=O)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3316331 OLAYWFRHJSGAFK-UHFFFAOYSA-N 467.327 1.030 0 40 JDAB CCn1c(COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)nc2cc(S(=O)(=O)N(C)C)ccc21 9467093 JDEDOXXMNFKSNH-JXFKEZNVSA-N 466.585 1.804 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)c(C)c1 9519494 SCPOPGJDKNHSGS-IBGZPJMESA-N 460.556 1.177 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9577613 PBUTWCKICRIMGC-IBGZPJMESA-N 465.959 1.818 0 40 JDAB COc1ccccc1-n1nnnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9951667 JBBCWKHNQYQHAT-HNNXBMFYSA-N 451.574 1.721 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)NC(=O)NC1 11221053 SEVMWUZGRTUMTQ-UHFFFAOYSA-N 480.399 1.847 0 40 JDAB Cc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1 12679069 CLXHHHNKLNLZSJ-UHFFFAOYSA-N 464.544 1.209 0 40 JDAB Cc1ccc(NC(=O)COC(=O)C[C@@](C)(O)C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 12812895 NWKJWXGWWBZXIC-QGZVFWFLSA-N 468.450 1.201 0 40 JDAB COc1cc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc2c1OCCO2 12812935 YGTRFBMVZKIVNN-WMWRJIBUSA-N 466.490 1.990 0 40 JDAB COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 12874084 RASMAKBCKQESGS-UHFFFAOYSA-N 452.529 1.270 0 40 JDAB CCOC(=O)c1ccsc1NC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12980408 DHKOODWJZZRNHT-SFHVURJKSA-N 459.524 1.848 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 13640100 KRAWUXYFWAIDER-OALUTQOASA-N 468.514 1.109 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 14247034 UWJAKZSOXLFIBP-SRVWHDFXSA-N 479.603 1.319 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2=O)cc1 15940482 UJYLYDJTRWLOFW-HSZRJFAPSA-N 488.541 1.434 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1=O 18047226 ZYJGFQOMLFCSCN-NRFANRHFSA-N 454.502 1.512 0 40 JDAB COc1ccccc1-n1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O 20111613 CFJWZWRMBKXZKH-GOSISDBHSA-N 453.451 1.555 0 40 JDAB biogenic COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(F)cc3)CC2)c1 20676633 XNOKOBOLOBUPTM-QFIPXVFZSA-N 483.544 1.312 0 40 JDAB COc1ccc(CC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1S(=O)(=O)N1CCOCC1 21601168 TXZDKGFIDLIGMO-AWEZNQCLSA-N 475.523 1.617 0 40 JDAB COCCN(C(=O)COC(=O)CCc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21941385 GVPLJTFALMHUEP-UHFFFAOYSA-N 480.521 1.323 0 40 JDAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C[C@@H]3CCCO3)cc12 22887963 GJBJWCCFUAKSBU-NRFANRHFSA-N 481.601 1.645 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccn4)CC3)CC2)cc1OC 23110093 HJRDHPLPXHCNMP-UHFFFAOYSA-N 475.571 1.243 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccccc3F)CC2)C1=O 23248681 FDKIHHPGGJSKNM-RUZDIDTESA-N 467.545 1.918 0 40 JDAB C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@@H](C)O1 35590527 FXZPDKURIHOQCM-HZPDHXFCSA-N 487.586 1.120 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1 36379644 XIUPRORGTIZASM-UHFFFAOYSA-N 480.587 1.328 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 36447664 KBUMLERCESMOOX-SFHVURJKSA-N 497.664 1.270 0 40 JDAB COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)c(OC)c1 48326367 GAYZACFAHGSSFX-DZGCQCFKSA-N 455.467 1.726 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(CN3CCC[C@H](C(N)=O)C3)cc1)C2=O 58427346 KAFPOWARYRQOOT-SDWUMEBZSA-N 455.559 1.823 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@@H]1C[C@H]1c1ccco1 69972933 HHDVTOJHEDGAOF-QZTJIDSGSA-N 461.540 1.879 0 40 JDAB CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 217636710 MQCNGVZUPDRISH-JTDSTZFVSA-N 472.542 1.228 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc2c(c1)OCCO2 224724366 PLCPKLQYRWNURP-UHFFFAOYSA-N 475.567 1.372 0 40 JDAB Cc1cccc(S(=O)(=O)N[C@@H]2CCOC[C@@]23CC(C(=O)NCCc2ccccc2)=NO3)c1 306137361 QUDYEMCWBMFFOK-GGAORHGYSA-N 457.552 1.936 0 40 JDAB COc1ccc(-c2nc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)c(OC)c1 524732749 ZDWBLVQYJMYAKP-INIZCTEOSA-N 450.455 1.958 0 40 JDAB CC(=O)N1CCC2(CCCC[C@H]3CN(C(=O)c4cnc(C)nc4)CC[C@H]3NC(=O)CNC2=O)CC1 643250993 UHVAVVQMJQOIJC-PZJWPPBQSA-N 484.601 1.051 0 40 JDAB O=C(c1cnc[nH]1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578228 RUQHDUIUHABPDK-FCHUYYIVSA-N 485.585 1.368 0 40 JDAB CN(C)C(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3 2037850063 MUYPTLBYWJHLLP-VXNXHJTFSA-N 496.652 1.756 0 40 JDAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(=O)n(C)c1=O 3377880 JOJKWWNNIQUZDN-UHFFFAOYSA-N 493.593 1.810 0 40 JDAB CCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c1c(=O)n(C)c(=O)n2C 6162138 COZUGEUHGCBVNE-UHFFFAOYSA-N 458.544 1.923 0 40 JDAB O=C([C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@H]12)N1CCCCC1 8636489 OMSATJPZWAQYCF-HHARLNAUSA-N 459.490 1.771 0 40 JDAB biogenic,in-vitro CN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1ccccc1Br 9127550 JRDYGRGIYVIFSA-UHFFFAOYSA-N 455.334 1.606 0 40 JDAB COC(=O)c1sc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OC)c1C 9128401 XTFNWJKDULECPU-UHFFFAOYSA-N 488.474 1.798 0 40 JDAB CCOc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3cccc(S(N)(=O)=O)c3)C2=O)cc1OCC 9171817 XDKYXBHBCRGLGQ-UHFFFAOYSA-N 490.494 1.065 0 40 JDAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2C3C=CC([C@H]2C1=O)[C@H]1C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]31 9404780 QVTBAJCUTAIVEU-FXVCJHECSA-N 474.510 1.003 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NC(C)C 9418477 JYYDPSAVMIFJGK-INIZCTEOSA-N 499.684 1.855 0 40 JDAB COc1cc(OC)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 9632917 OXOFAANKZAAMOD-UHFFFAOYSA-N 478.523 1.829 0 40 JDAB Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1 9713146 ATLIOQDBSUFWLF-KRWDZBQOSA-N 451.483 1.380 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2ccc(Cl)cc2)cc1OC 10284284 ZSLJVBNIRSZMKI-UHFFFAOYSA-N 481.958 1.853 0 40 JDAB COc1cc(OC)cc(C(=O)NCCS(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)c1 10705383 VPZPBIYDJCAMEN-UHFFFAOYSA-N 464.540 1.839 0 40 JDAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(OC)c1 12860588 WESOXJBIVIGFRP-UHFFFAOYSA-N 450.517 1.181 0 40 JDAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccc2c(c1)OCO2 13628102 MPQVHRCIFRFEJW-RDJZCZTQSA-N 491.541 1.776 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 15197371 VZMAWCQBSJMHQT-MRXNPFEDSA-N 466.581 1.910 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)COc3cccc(OC)c3)CC2)cc1 15730002 LBVVFJWXNYTYLL-UHFFFAOYSA-N 463.556 1.205 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959934 BWMVPJNRGUQRFV-WBGKMCKISA-N 483.908 1.679 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c1=O 18047225 ZYJGFQOMLFCSCN-OAQYLSRUSA-N 454.502 1.512 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCN3CCOCC3)c12 23128228 GODCGCBTCKYNHW-IBGZPJMESA-N 483.594 1.828 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 32768086 QLMKVAABJPZGOX-MRXNPFEDSA-N 456.546 1.334 0 40 JDAB Cc1ccc(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)cc1S(=O)(=O)N(C)C 32777892 PUXGYZOCPFGSOY-CYBMUJFWSA-N 487.629 1.007 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1cccn1C 32960916 IROQEISPDOZXJQ-UHFFFAOYSA-N 454.936 1.410 0 40 JDAB CC(C)(C)OC(=O)Cn1nc2c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cccn2c1=O 49006307 FMDRWJLAHMZTMR-UHFFFAOYSA-N 491.545 1.488 0 40 JDAB C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc(F)c1)S(C)(=O)=O 224254484 SKNYSWCFPVWBCY-OAHLLOKOSA-N 487.575 1.426 0 40 JDAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)s1 225205962 PRQNHJUPSSCRSC-UHFFFAOYSA-N 472.570 1.849 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCN1CCC(C(N)=O)CC1 257217159 CXUDLYXNCGVNNA-DEOSSOPVSA-N 454.575 1.007 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)C2CCCCC2)cc1OC 408619608 KCLFHLSWJOKQGU-UHFFFAOYSA-N 469.604 1.476 0 40 JDAB COc1ccc(C(=O)CN(C)[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1OC 575424596 UFAUTWXDYNLVRX-NWDGAFQWSA-N 487.789 1.470 0 40 JDAB CC(=O)N1CCCCCCCN(CC(=O)N2CCN(S(C)(=O)=O)CC2)Cc2ccccc21 643576217 YIWNRYRRFRWRTG-UHFFFAOYSA-N 464.632 1.909 0 40 JDAB CCOC(=O)C(NC(=O)[C@H](CO)n1c(-c2ccccc2)c(-c2ccccc2)oc1=O)C(=O)OCC 5662906 KWCOAICKQMKUGR-SFHVURJKSA-N 482.489 1.920 0 40 JDAB CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(C[C@@H]4CCCO4)c(=O)c32)c2ccccc21 9189952 QPWAJARMTBIKQX-ODCWNRFASA-N 465.506 1.724 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1 9955268 FJSATEDEEHTPJO-UHFFFAOYSA-N 457.867 1.898 0 40 JDAB Cn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(-c4ccc(F)cc4)cn23)n(C)c1=O 10104607 CXZXJUBQDAUXFS-UHFFFAOYSA-N 468.470 1.129 0 40 JDAB C[C@@H](OC(=O)CCn1c(=O)oc2ccccc21)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12845064 ZUGFWXGMUHRSKU-QGZVFWFLSA-N 487.534 1.449 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)O 12888879 WXZHZRKNDDNTEA-XTCWOQMQSA-N 494.548 1.594 0 40 JDAB biogenic Cc1ccc(CN(C)C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)o1 13163401 YTNWHRCHBYGTMX-UHFFFAOYSA-N 463.556 1.714 0 40 JDAB COc1ccc(CC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1 14932965 SMBSMNJNLPPKAR-UHFFFAOYSA-N 486.550 1.154 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1cccc(Cl)c1 19077307 OYADHZGRUXSLHX-UHFFFAOYSA-N 465.988 1.967 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)N(CC)CC)CC2)NC(=O)N[C@@H]1c1ccccc1 21399263 HUUSSISSLBUSMJ-HXUWFJFHSA-N 479.603 1.062 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccccc1S(=O)(=O)C(F)F 22063066 MIZQRFLXROCVRE-HXUWFJFHSA-N 465.434 1.851 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 23261434 UGFBRCZCUUYMLZ-HNNXBMFYSA-N 489.641 1.746 0 40 JDAB O=C(Cn1c(=O)ncc2c1cnn2[C@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1 32642353 SVSRTDIVCAQQDW-ZDUSSCGKSA-N 455.418 1.610 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)[C@@H]1CCS(=O)(=O)C1 35362566 IOHRYGYNQPXEND-MNVSYLFESA-N 453.586 1.646 0 40 JDAB Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc21 36685813 SIMQVWSTJVTQOQ-UHFFFAOYSA-N 463.469 1.838 0 40 JDAB COc1ccc(NC(=O)CN2CCC(C(=O)Nc3nc(CC(N)=O)cs3)CC2)cc1OC 38581050 RJLNZLQWNTXCAE-UHFFFAOYSA-N 461.544 1.477 0 40 JDAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(O)CC3)cc2c1 57594837 HTNYGKGNQHXMOV-RXVVDRJESA-N 454.531 1.638 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCC(C3OCCO3)CC1)n2C 69207201 ZFCZPYYHTRMCFO-UHFFFAOYSA-N 450.561 1.368 0 40 JDAB CCOC(=O)N1CCC(NC(=O)CCCNC(=O)c2ccc(-c3ccccn3)[nH]c2=O)CC1 70038999 RGABJBCIAIIVCX-UHFFFAOYSA-N 455.515 1.684 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 72272979 LHVPHSSIWHWXGM-UHFFFAOYSA-N 472.523 1.578 0 40 JDAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cn2ccnc2)cc1 224497185 NIYGVIXQGGNNDX-UHFFFAOYSA-N 470.551 1.761 0 40 JDAB O=C(CCCn1c(C(F)(F)F)nc2ccccc21)N1C[C@@H](O)[C@H](n2cc(F)c(O)nc2=O)C1 257243432 IGXVGORIYYDXPX-HUUCEWRRSA-N 469.395 1.681 0 40 JDAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 260951664 YXKRJCXQZFJYRT-OAHLLOKOSA-N 482.580 1.895 0 40 JDAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2cc(OC)cc(OC)c2)C1 408650467 AWCGLLZNLBXSNI-KRWDZBQOSA-N 469.494 1.941 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)c1 408659426 SITUUWNMLMUQJV-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2)cc1C 409388653 NBLWMDHHVZEFHS-UHFFFAOYSA-N 459.568 1.918 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 4355179 VXLZULRHUBHIQU-MRXNPFEDSA-N 477.568 1.933 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 4373612 PTGDBFDNBKUOFA-OAQYLSRUSA-N 489.594 1.721 0 40 JDAB CC(C)[C@H](C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O 6190708 YSGQDVBNFAQROG-JOCHJYFZSA-N 492.569 1.232 0 40 JDAB C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(C(F)(F)F)cc1 8752825 FOYKMQZNUYJJOF-SMDDNHRTSA-N 475.445 1.741 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O 9539670 CTNFYOJASLOJBG-SZNDQCEHSA-N 498.989 1.800 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)Cc2ccco2)cc1 9728879 AWMHCCIXIHDZKJ-UHFFFAOYSA-N 455.540 1.918 0 40 JDAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(C)C 10790849 QYGITJKOGNUPHO-ZDUSSCGKSA-N 464.496 1.901 0 40 JDAB C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12792661 LHPBKEWJIRKVRX-HNNXBMFYSA-N 485.518 1.733 0 40 JDAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCCc1ccc2c(c1)OCCO2 12809462 WHBZVAJQWGCYJX-UHFFFAOYSA-N 455.435 1.970 0 40 JDAB CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1 12814710 ORYSZAGWMOIBQH-UHFFFAOYSA-N 454.888 1.478 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 13164920 MJEUTFFXHINQLW-JCQPUDPBSA-N 450.451 1.946 0 40 JDAB O=C(CN1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1)N1CCOCC1 14083304 FJEKQYHGFZJLDR-UHFFFAOYSA-N 475.549 1.061 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1OC 18130058 GBSBCZNNUGEEON-UHFFFAOYSA-N 461.496 1.145 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(F)c1 20105719 IOOXIGSPXONWNT-UHFFFAOYSA-N 497.505 1.960 0 40 JDAB O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 22531762 NNTRAEMMYDOXPK-UHFFFAOYSA-N 488.448 1.829 0 40 JDAB CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(CC(=O)NC(C)(C)C)c(=O)n3c2c1 23126211 FKNQXEMBTCRBOL-UHFFFAOYSA-N 490.564 1.912 0 40 JDAB CCC1(C)CC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)C(=O)C1 32810209 HUUFWWOERYQUGN-UHFFFAOYSA-N 495.598 1.999 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(c3ccccn3)S(C)(=O)=O)cc2)C[C@@H](C)O1 32828605 ILCACWFHCWIXRK-IYBDPMFKSA-N 482.584 1.284 0 40 JDAB O=C(NCCS(=O)(=O)N1CCC2(CC1)OCCO2)c1ccccc1OC[C@@H]1CCCO1 32937060 CFOJNDQBWLPWGM-KRWDZBQOSA-N 454.545 1.143 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc21 49487863 OFVYHVBPEAUBDC-LJQANCHMSA-N 492.623 1.589 0 40 JDAB CCOC(=O)/C=c1/s/c(=C\c2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)N(CC)CC 96792917 IIXYCLAJRTWKJD-UBTMQFKDSA-N 456.486 1.969 0 40 JDAB COC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc3c(c2)OCCO3)s/c1=C/C(=O)C(C)(C)C 96794485 QYHDHABBHLWQQD-BJSQPBPASA-N 474.579 1.057 0 40 JDAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1OC 101271698 HASVHLYDZQGOTM-RBUKOAKNSA-N 478.421 1.976 0 40 JDAB C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCN)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 205827823 ZNDKSTYNIAVIGX-JOCBIADPSA-N 466.604 1.388 0 40 JDAB COc1ccc(CCN2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2=O)cc1OC 257198826 JNNIZPTXKNLLRW-ZCNNSNEGSA-N 465.550 1.902 0 40 JDAB COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408588741 DVMFIYFEGZJBAC-UHFFFAOYSA-N 475.567 1.931 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575425045 DLHCCILWJBQPLE-IAGOWNOFSA-N 469.541 1.024 0 40 JDAB O=C1COc2ccccc2C/C=C/CC2(CCN(C(=O)c3cn4cnnc4nc3O)CC2)CN1 585262196 DEYGABSILQWDSB-ONEGZZNKSA-N 462.510 1.750 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)[C@@](NC(=O)c1cccc(C(F)(F)F)c1)(C(F)(F)F)C(=O)N2 2377679 HGWKMQUVTKFPCB-HNNXBMFYSA-N 450.295 1.243 0 40 JDAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 4176751 FUKSROHDWHEPKF-HXUWFJFHSA-N 489.642 1.819 0 40 JDAB NC(=O)c1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc1 8768848 ZNYUGMSBAHKWAZ-UHFFFAOYSA-N 452.471 1.993 0 40 JDAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)c1 8907644 IQWAJCQMJFQFHO-BBRMVZONSA-N 491.595 1.926 0 40 JDAB COc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1S(=O)(=O)N(C)Cc1ccccc1 9366706 TXJVKRNJJXQUSX-UHFFFAOYSA-N 499.545 1.968 0 40 JDAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c(Cl)c1 9464160 GZMXYZYNYICCAC-UHFFFAOYSA-N 486.289 1.419 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)n1 9578198 XJEJWUPXGZYVIJ-SFHVURJKSA-N 483.568 1.962 0 40 JDAB COc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)c1 9851003 QZPFFGMDZWHEPS-UHFFFAOYSA-N 475.509 1.955 0 40 JDAB NC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1 9974445 YDRBNZGNFQUITE-CQSZACIVSA-N 458.378 1.574 0 40 JDAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@H]1c1ccc(O)cc1 10273626 ILJJSQJZAZIKRB-IBGZPJMESA-N 462.480 1.664 0 40 JDAB O=C(CSc1nnnn1C1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 11263229 XCJORRWMQKNPEO-UHFFFAOYSA-N 494.599 1.185 0 40 JDAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)N1CCCC1 12322339 YMLRFUCZBRALKP-UONOGXRCSA-N 451.574 1.219 0 40 JDAB Cc1ccc(N2C[C@@H](C(=O)N3CCN(CCNC(=O)C(=O)Nc4ccccc4)CC3)CC2=O)cc1 12447794 STQLZYBKCLPIEB-FQEVSTJZSA-N 477.565 1.247 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)NC)c2)NC(=O)N[C@H]1c1ccccc1 14227671 OKCGSCPKACTUGI-IBGZPJMESA-N 473.507 1.623 0 40 JDAB O=C([C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 14750325 IFOVECMUMGIVEY-DLBZAZTESA-N 491.591 1.656 0 40 JDAB COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccccc4)N3C2)cc1 15707789 DEMKMBFGGNQKHO-VWPQPMDRSA-N 450.539 1.463 0 40 JDAB biogenic,in-vitro Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15969359 QRDNMMLBFGSOCA-WYMULPSZSA-N 490.516 1.218 0 40 JDAB biogenic NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Br)ccc2-n2cnnn2)cc1 20735804 NYRGZMOLKQHYTB-UHFFFAOYSA-N 451.306 1.045 0 40 JDAB COc1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccc(F)cc4)N3C2)cc1 22936759 XSXGZAXRCSAXGO-XJUOHMSHSA-N 454.546 1.962 0 40 JDAB biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1n[nH]c(=O)c2ccccc12 24529383 QUNQLFNAVGPZCB-UHFFFAOYSA-N 471.539 1.176 0 40 JDAB COc1ccc(-n2cnnc2SCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1 32334168 WGHJIPKABARBBO-UHFFFAOYSA-N 468.587 1.487 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225422351 JDMWYDURUBDMIE-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC(=O)COC(C)=O)c2)cc1 257271495 MYOUJVIRGLYLPH-BJKOFHAPSA-N 467.566 1.879 0 40 JDAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)C1 590497532 OAYIGPVYYLYLLA-GFCCVEGCSA-N 477.572 1.616 0 40 JDAB CNC(=O)C12CCCCN(C(=O)Cn3cccn3)CCOc3ccccc3C(=O)N(CC1)CC2 643574529 ZEEQCWUKXMQWCZ-UHFFFAOYSA-N 467.570 1.943 0 40 JDAB COc1ccc([C@H](C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1OC 6134123 PNKBOBKNKMCJPS-GOSISDBHSA-N 493.586 1.180 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1 8801783 XFCWKAASNDGGRC-UHFFFAOYSA-N 486.502 1.918 0 40 JDAB O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccccn2)CC1 9529902 AUOGUUWZTRHINU-QZTJIDSGSA-N 457.581 1.724 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(O)c(OC)c2)n2nnnc2N1 10232194 RTXJLZNBSIVIIZ-KRWDZBQOSA-N 452.383 1.620 0 40 JDAB Cc1ccccc1-n1nc2c(c1NC(=O)C(=O)NCc1ccc3c(c1)OCO3)CS(=O)(=O)C2 10250587 RHOKRWKGWRACOG-UHFFFAOYSA-N 468.491 1.593 0 40 JDAB CCOc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 10283898 VUJLOWOLDNUVIE-UHFFFAOYSA-N 491.566 1.598 0 40 JDAB O=C(NC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)NC3CCCC3)c2)CC1)C1CC1 12644772 SYRQTTHXKHMDQF-UHFFFAOYSA-N 455.602 1.587 0 40 JDAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 13109710 LSKBXDKRJXSPHZ-UHFFFAOYSA-N 495.001 1.995 0 40 JDAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 15956659 MARVFLGYQKGNLD-YQYRJILISA-N 452.898 1.526 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)O)CC2)C(C)C)cc1 15958377 GGSBIGVPZXFKJQ-MAUKXSAKSA-N 453.561 1.126 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16021324 HORZZVNURILUKR-HMSHQKHKSA-N 450.470 1.054 0 40 JDAB Cc1[nH]c(N)nc(=S)c1CCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 17014954 YZNGPSATXROSLO-AWEZNQCLSA-N 461.500 1.649 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 20007403 AAPSNHCRUJFXGB-HXUWFJFHSA-N 461.584 1.342 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1OC 20032139 OSOPPGOQSUWKIJ-MRXNPFEDSA-N 497.595 1.068 0 40 JDAB COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(c4ccccc4OC)CC3)[C@H]2O)c1 20463840 AIDFMGLVOIXBLQ-ZSXJVMONSA-N 484.553 1.501 0 40 JDAB biogenic,in-vitro O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(CC(=O)N2CCOCC2)CC1 20740012 QAAXOHMJQBMYQV-LJQANCHMSA-N 465.348 1.533 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 22921629 RRJCWHFOKOVAHX-UHFFFAOYSA-N 465.554 1.354 0 40 JDAB COc1cc(OC)c(OC)cc1CNC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 23029482 MCQZHIDMHHHRHQ-UHFFFAOYSA-N 469.585 1.397 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1 23125503 VVCBFVNMMNRUNI-UHFFFAOYSA-N 457.487 1.413 0 40 JDAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 23866809 FZJBZGGNCSVUGU-HSZRJFAPSA-N 482.606 1.992 0 40 JDAB O=C1COc2ccc(S(=O)(=O)N3CCN(c4ccc(Br)cn4)CC3)cc2N1 30382482 PYMKYVWWNODQHM-UHFFFAOYSA-N 453.318 1.686 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nnc([C@H]4CCS(=O)(=O)C4)n3C)[nH]c2c1 32777845 OCAPHTFLSPUNLL-ZDUSSCGKSA-N 498.656 1.916 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc([C@]3(C)NC(=O)NC3=O)cc2)c1 32818939 QKIAUUUBSGESPB-FQEVSTJZSA-N 461.452 1.115 0 40 JDAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN([C@@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)O 36359847 ZMIIHOQGDXFGFR-VFNWGFHPSA-N 479.555 1.055 0 40 JDAB CS(=O)(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl 44903745 LSEFDKKNZVBKAW-UHFFFAOYSA-N 457.961 1.858 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3C(=O)C(=O)N(C)C3=O)cc2)cc1 69441942 VFBIDIFLOXNRAO-UHFFFAOYSA-N 472.523 1.361 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2Cc1ccc(F)cc1 72260224 GMYYJCQPCAPROY-UHFFFAOYSA-N 462.485 1.573 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222905141 PHOLWZRJOKZEHR-KRWDZBQOSA-N 464.563 1.644 0 40 JDAB O=C(O)[C@@H]1[C@@H](C(=O)OCc2cccnc2)[C@@H]2C=C[C@@H]1[C@@H](C(=O)OCc1cccnc1)[C@@H]2C(=O)O 254505142 UKHOJWHYTHWJTO-UIQSMRFCSA-N 466.446 1.713 0 40 JDAB NC(=O)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408655725 LMSUIFYDXVGACX-UPURUENPSA-N 459.285 1.908 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)c1 408663460 YIZQYTJBHHXBJQ-QGZVFWFLSA-N 483.477 1.582 0 40 JDAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccnn2C)CC(=O)N1 643559046 JPDWIHWJOWQUAP-MRXNPFEDSA-N 475.977 1.942 0 40 JDAB Cc1nc(O)nc(O)c1CC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643588560 GZTDSDGYLWOSPW-DEOSSOPVSA-N 470.526 1.258 0 40 JDAB Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4cccnc4)C[C@H]2CO3)cn1 1772594494 FUWHGPZOAUDXFN-SFHVURJKSA-N 468.539 1.188 0 40 JDAB O=C1CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2N1 2647337 WUHNNNQHYLGNOU-UHFFFAOYSA-N 463.537 1.677 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O 3242976 QEBLJWQMWWECSE-UHFFFAOYSA-N 455.854 1.590 0 40 JDAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3302009 MWVFLJATKBJSTP-UHFFFAOYSA-N 452.467 1.405 0 40 JDAB CC(C)C[C@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 4144207 VGDYGMVCQVSLNS-HXUWFJFHSA-N 472.567 1.639 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccccc2C)cc1 4410753 FYANNMRFPSTTNG-IBGZPJMESA-N 475.567 1.610 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 6904992 JMXHMLPESREBTF-LJQANCHMSA-N 499.549 1.689 0 40 JDAB Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 8877730 BMXIAZFCVHZECC-UHFFFAOYSA-N 456.495 1.989 0 40 JDAB biogenic COc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3cc(C)cc(C)c3)c2=O)cc1OC 8903688 ZKGNPVIABOYSNE-UHFFFAOYSA-N 462.510 1.970 0 40 JDAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1 9531075 JJEKIKXGXBDXQY-MKCYZYCBSA-N 451.589 1.571 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCCCC2)CC1 11689607 RWGQXWLPRFXUEL-UHFFFAOYSA-N 480.543 1.070 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC)[C@@H]1CCS(=O)(=O)C1 12548295 ZLMHLAZQXFTVMD-QWHCGFSZSA-N 474.630 1.220 0 40 JDAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1 12555635 KXITUBKLESOAQH-UHFFFAOYSA-N 481.958 1.915 0 40 JDAB CCCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1CC(=O)O 12775101 CMDQGLCTBBFBEP-UHFFFAOYSA-N 485.563 1.080 0 40 JDAB O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1 12856248 GBZVOSLBZMQJIB-SJLPKXTDSA-N 495.941 1.033 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)NC(=O)C(C)(C)C)CC2)cc1OCC 12889008 HOXDUTBLGIOYJM-MRXNPFEDSA-N 469.604 1.868 0 40 JDAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13128563 ZOTIHTBAIBSSOB-LDADJPATSA-N 494.573 1.203 0 40 JDAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1OC 13565546 AYXZIGQQYPUBGZ-FQEVSTJZSA-N 454.527 1.567 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@H]21 15987264 HQPLKQQTDSVABX-YUMYIRISSA-N 487.468 1.995 0 40 JDAB C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16024999 KMYUCEWSWQJKDB-YCEOFWTISA-N 484.350 1.793 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 19932268 FXEFBRUZUJMPQB-UHFFFAOYSA-N 493.607 1.302 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 20030729 LWWZQRULBJVIHJ-UHFFFAOYSA-N 491.566 1.980 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 20638815 PGTGUZXPAJHLNN-JOCHJYFZSA-N 467.545 1.612 0 40 JDAB COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCOCC2)cc1 24529362 MZEMUJIAKDDAGE-VXKWHMMOSA-N 498.605 1.798 0 40 JDAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1 25207034 DRZYNVMIWTXDHF-RQJZOYDLSA-N 454.637 1.294 0 40 JDAB O=C(OCCOc1ccccc1F)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 32947153 SFQJFSUIGFGPPM-HNNXBMFYSA-N 457.501 1.527 0 40 JDAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCS(=O)(=O)c1ccccc1 48356572 NGYYPJRNOVILGI-KXBFYZLASA-N 463.581 1.730 0 40 JDAB COc1cc(N)c(Cl)cc1C(=O)N1CCC[C@H](c2c(S(C)(=O)=O)cnc3ncnn23)C1 57730257 RQLJCXNEQJVHEJ-NSHDSACASA-N 464.935 1.792 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)cc1C 58186089 QIYNQDRMPKAJRI-HXUWFJFHSA-N 452.621 1.676 0 40 JDAB COCc1cc(=O)n(CC(=O)NCc2cccc(Br)c2)c(N2CCOCC2)n1 67319503 QGSGSUDYYYLSQP-UHFFFAOYSA-N 451.321 1.305 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222852206 JCRMEBBYEDMBMW-OAHLLOKOSA-N 477.539 1.353 0 40 JDAB COc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224113794 LKDYPHPPYPXHHU-OAHLLOKOSA-N 450.513 1.816 0 40 JDAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225689913 FBAVBEYNRBOPIE-QGZVFWFLSA-N 457.552 1.816 0 40 JDAB Cc1cn([C@@H]2CC[C@@H](NC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)[C@@H](O)[C@@H]2O)c(O)nc1=O 257275452 NPLYOULKOTYYDS-NCXUSEDFSA-N 488.541 1.137 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408657359 JPCNEBLLUAMZMV-ZESOOZHZSA-N 454.479 1.787 0 40 JDAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1 408701373 WVLXNQRTYFYJCD-UHFFFAOYSA-N 453.605 1.668 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 409137777 YQKLUPZIHPWNJC-UHFFFAOYSA-N 475.567 1.825 0 40 JDAB Cc1nc2nc[nH]n2c(=O)c1CCC(=O)N(C)C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1 409412955 YYCCPLPTTUEWAO-DEOSSOPVSA-N 476.541 1.092 0 40 JDAB COc1cc(CN(C)C[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN(C)C 585274241 USPPXBOARHGTQT-XMMPIXPASA-N 458.607 1.565 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3cc(=O)n4ccsc4n3)CC2)cc1 2655116 NGIBOORPSCALDE-UHFFFAOYSA-N 478.621 1.831 0 40 JDAB CCn1ncc(Br)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 2806849 HPRPTZZAXIXCIM-GFCCVEGCSA-N 459.370 1.116 0 40 JDAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)NCc1ccco1 3249595 JOBRRXBIBYYBNA-UHFFFAOYSA-N 464.525 1.759 0 40 JDAB COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O 4004451 LGQBARLHXPPZFV-UHFFFAOYSA-N 483.544 1.417 0 40 JDAB COc1cc(OC)c([C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1OC 9138276 USSBCMNBMZEMMI-MRXNPFEDSA-N 463.921 1.416 0 40 JDAB CN(C)C(=O)CN1C(=S)N(c2ccc(Br)cc2F)[C@H]2CS(=O)(=O)C[C@@H]21 9418668 XTFMPBAXXIUEQY-STQMWFEESA-N 450.355 1.249 0 40 JDAB O=C(Cc1cn2ccsc2n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9798599 LKLSVGKAJDOWTC-UHFFFAOYSA-N 462.553 1.633 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 9806209 CXXNOLRMGVFKQH-KRWDZBQOSA-N 459.524 1.309 0 40 JDAB COc1ccc(CNS(=O)(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2C)cc1 12016288 RMLSYALHXZPFMX-SFHVURJKSA-N 473.594 1.443 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)nc2n1 12847534 LXDOUMGUSALNQS-UHFFFAOYSA-N 464.548 1.505 0 40 JDAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H](C(=O)O)C(C)C)C(=O)[C@]31C 12873317 OQTAMHKNOCDEJY-OXHXPWTGSA-N 456.499 1.826 0 40 JDAB biogenic NC(=O)c1cc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C(N)=O)c1 12996012 XBCFEGUHJGMNHE-UHFFFAOYSA-N 464.448 1.449 0 40 JDAB COCCNC(=O)[C@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13508749 AONDPMQXNLZFQV-XXBNENTESA-N 451.527 1.943 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 14111223 ILHUMGVNMPKEEP-NRFANRHFSA-N 495.667 1.050 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 14198193 NJRYRWHUJMDBAX-RIYZIHGNSA-N 469.610 1.480 0 40 JDAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 14200160 XOTCKPZKKVGENW-IBGZPJMESA-N 470.965 1.280 0 40 JDAB C[C@H](OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C(N)=O 18461517 KZRMHEGEIVRMLB-DSZXWZQGSA-N 489.594 1.895 0 40 JDAB Cc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)cc1 19819023 DFJRZKDNRFLSBY-OAQYLSRUSA-N 457.552 1.865 0 40 JDAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCOC)cc2c1 19824558 LDWIICHYYHJRPI-UHFFFAOYSA-N 462.616 1.972 0 40 JDAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 19824653 YGUUYNLFTXBFPD-HXUWFJFHSA-N 460.600 1.724 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 21742341 WEGHXBFJXJNRMS-UHFFFAOYSA-N 486.477 1.637 0 40 JDAB CCc1ccc(C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 21976393 XTXXVISLHMYOQQ-UHFFFAOYSA-N 450.495 1.939 0 40 JDAB C[C@H](OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 25680241 DHTTZBJGQORNOX-JTQLQIEISA-N 452.389 1.572 0 40 JDAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224375410 LLBCGMYTJUBPTF-SFHVURJKSA-N 461.515 1.914 0 40 JDAB COc1ccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224462992 AFRAMJWIIXCVFE-QGZVFWFLSA-N 464.540 1.679 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C 239310112 ICWOBLRWDHMGJE-ANHPFYLBSA-N 571.675 1.462 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCCN)cc3)CC2)C[C@@H]1n1cnc2c(N)ncnc21 257242055 IAWOGWVVLMLAAR-MBSDFSHPSA-N 481.557 1.133 0 40 JDAB NC(=O)c1ccnc2c1ccn2[C@@H]1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)C[C@H]1O 257304027 SJUKUTDOVDZCCR-IAGOWNOFSA-N 472.427 1.948 0 40 JDAB O=S1(=O)CC[C@@H](N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 575423991 IXRHGCGKVKHYET-GHMZBOCLSA-N 462.398 1.358 0 40 JDAB CSC(SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 5063474 UABSRBUALLPLOK-QZWWFDLISA-N 468.546 1.328 0 40 JDAB COc1cc([C@H](C(=O)NCCC(C)C)N(CCCO)C(=O)c2snc(C(N)=O)c2N)ccc1O 6134107 ZBIWURKKVZBWCN-GOSISDBHSA-N 493.586 1.267 0 40 JDAB O=C(CSc1nnnn1-c1ccc(O)cc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9609659 BMKJPZLNJQCLHF-KRWDZBQOSA-N 459.553 1.676 0 40 JDAB CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C)nc4n(C)c3=O)c2c1 12412304 MGKQAKGCWXUAQV-UHFFFAOYSA-N 451.435 1.744 0 40 JDAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(SCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)nc1 12521627 BTGMZKCBSDESNY-AWEZNQCLSA-N 473.598 1.233 0 40 JDAB C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC(c1ccccc1)c1ccccc1 12603701 NXCGAOIWUQOTOM-INIZCTEOSA-N 475.505 1.271 0 40 JDAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12613614 RJUMJFLSGSHWPT-FQEVSTJZSA-N 456.572 1.535 0 40 JDAB COC[C@@H](C)NC(=O)Cn1c(=O)/c(=C\c2ccc(Cl)cc2)s/c1=C\C(=O)C(C)(C)C 12869844 YUMLWEOFCUDRQH-HXIFZLSDSA-N 450.988 1.939 0 40 JDAB CCOC(=O)c1sc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)nc1C 12904267 JUCNEOIGDPUEPN-AWEZNQCLSA-N 479.536 1.666 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)C(=O)N1CC(=O)Nc2ccccc21 12976003 LHZNOGSXNPJZGV-ZDUSSCGKSA-N 465.915 1.925 0 40 JDAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 13039693 YEISSWUNWBEERQ-HSZRJFAPSA-N 450.451 1.946 0 40 JDAB CCn1cc(C(=O)N[C@@H](C)C(=O)N2CCC(C(=O)OC)CC2)c(=O)c2cc3c(cc21)OCO3 13623764 MICPYFIILVNKIH-ZDUSSCGKSA-N 457.483 1.280 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16011868 VVTBSMYAGVVXCF-PBWVOLNLSA-N 473.316 1.789 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)CC1 20519532 QTQXLSARSFJGHM-UHFFFAOYSA-N 454.531 1.065 0 40 JDAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 22239882 CTEOGBFCSJIKCW-KRWDZBQOSA-N 468.558 1.415 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@@H](c2cccc(OC)c2)N2CCCC2)c1 22619066 RDNMTIFEYSBDAP-QFIPXVFZSA-N 490.626 1.841 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)C1 31772917 MAUXKDZDHOCSPP-SFHVURJKSA-N 455.579 1.789 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(CCCc2nc(Cc3ccccc3)no2)CC1 32797089 FWJRJGDWOFMBIS-SFTDATJTSA-N 477.565 1.688 0 40 JDAB O=C(CCNC(=O)c1ccc2ccccc2c1)NCCS(=O)(=O)N1CCC2(CC1)OCCO2 32937065 HTBFQYGZGQWFCO-UHFFFAOYSA-N 475.567 1.245 0 40 JDAB CCCCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 36370461 HPWIGUMPNMJVOX-UHFFFAOYSA-N 454.531 1.089 0 40 JDAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 36446942 JOGVAWULUUFDJV-FQEVSTJZSA-N 493.969 1.666 0 40 JDAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)CCc2ccccc2)CC1 58088366 FYSVTCGYUKZQAA-UHFFFAOYSA-N 470.569 1.562 0 40 JDAB CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCC(=O)N5CCOCC5)C(=O)[C@H]43)[C@@H]21 170612658 MIZGDNXQSVWBDV-OKSWBZEOSA-N 477.608 1.304 0 40 JDAB COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccnc2)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12 225386655 BFEHNVLJEQKZTJ-OFNKIYASSA-N 472.545 1.802 0 40 JDAB biogenic,in-vitro C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C[C@@H](C)O1 227502525 FKRHWGOEILALKZ-KURKYZTESA-N 463.542 1.609 0 40 JDAB Cc1cn([C@H]2COC3(CCN(C(=O)c4cccc(OCCCN)c4)CC3)C[C@]2(C)O)c(O)nc1=O 257201275 AGZREBTXNBPSKF-RDPSFJRHSA-N 486.569 1.372 0 40 JDAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)c1cc(C)nc(N2CCCCC2)n1 257281933 ORNSZXLNIAKGPQ-QFIPXVFZSA-N 450.587 1.890 0 40 JDAB NC(=O)[C@@H]1CCCN(C(=O)[C@H]2C[C@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)C1 2056226005 HPIKLCHHIHONMF-HGHGUNKESA-N 455.477 1.789 0 40 JDAB COc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 882706 VOFHRYMAHHFAIS-UHFFFAOYSA-N 458.500 1.008 0 40 JDAB O=c1c2cc3c(=O)n(CCc4ccccc4CO)c(=O)c3cc2c(=O)n1CCc1ccccc1CO 1633549 KLHHGVWDOVNNIB-UHFFFAOYSA-N 484.508 1.382 0 40 JDAB CC(C)Cn1c(N)c(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(=O)n(C)c1=O 2659302 VEZNQTDCFRPCJW-UHFFFAOYSA-N 465.539 1.889 0 40 JDAB CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c(=O)n(C)c(=O)n(C)c2n1 6559747 OWXNFDHGFXFSPD-UHFFFAOYSA-N 457.512 1.653 0 40 JDAB CC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 8778004 ZBJOCQTXODAEAQ-INIZCTEOSA-N 468.597 1.638 0 40 JDAB CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C 8837349 GUCAKFHFJFTIBZ-GSEHITHBSA-N 478.513 1.762 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc(-n4cnnn4)cc3)CC2=O)cc1 9223268 SYTCLZFKTJTVIC-MRXNPFEDSA-N 483.554 1.684 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)c1ccc(Cl)cc1 9396653 ZFCUOCNBBHJJHF-DIFFPNOSSA-N 489.333 1.521 0 40 JDAB COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 9491029 RRUSLJNHOVUWSP-IBGZPJMESA-N 487.578 1.746 0 40 JDAB COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O 9713131 GFTPFRCXYJMDMJ-ZDUSSCGKSA-N 455.471 1.507 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)CC1 12410051 ZQEFRHXEGAAXIS-OAHLLOKOSA-N 457.462 1.753 0 40 JDAB O=C(Cc1ccc(F)cc1)NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1 12429182 HAYPQJZYDPTNOZ-UHFFFAOYSA-N 451.256 1.305 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n(C)c1=O 12551284 ZAMFVEMVIHHTEZ-MRXNPFEDSA-N 453.499 1.349 0 40 JDAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12804869 QZKBGMWXHJNDCE-RDTXWAMCSA-N 484.578 1.647 0 40 JDAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CC1 12867070 MZWCHXAPOWUCGY-AABGKKOBSA-N 489.569 1.407 0 40 JDAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)CC1 13117465 PAPRVAOPBCUBEW-CQSZACIVSA-N 461.544 1.362 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 13120780 BLWDZPDXUCWJOY-UHFFFAOYSA-N 459.524 1.712 0 40 JDAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCCO)Cc1cc2ccc(C)cc2[nH]c1=O 13498599 NZDMILNKWYWPRH-OAQYLSRUSA-N 456.547 1.968 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)c1 13726706 OILWQAIHPDNSHN-CYBMUJFWSA-N 452.510 1.895 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NCc3ccco3)c2)C[C@@H](C)O1 14357315 ALFDVMPCKLAPNZ-GASCZTMLSA-N 479.511 1.260 0 40 JDAB CCS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2OC)CC1)c1ccc2c(c1)OCO2 14398065 SJTFYHDKTAOMHM-UHFFFAOYSA-N 461.540 1.929 0 40 JDAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077273 PMJZLYORRJACBI-ZDUSSCGKSA-N 456.553 1.995 0 40 JDAB Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)=C2)cc1 20366875 WHNRQUKGTJWXNE-UHFFFAOYSA-N 470.526 1.982 0 40 JDAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 22384130 LVWKOSDDRDHXGX-UHFFFAOYSA-N 488.566 1.231 0 40 JDAB Cc1ccc(CN2CCCN(C(=O)CNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1 23243381 GGJWCSCQOLENAS-UHFFFAOYSA-N 472.611 1.710 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC[C@@H]2CCCC[C@@H]21 35349140 JBKPPULHPCJIDB-ICSRJNTNSA-N 463.600 1.945 0 40 JDAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 49574115 KIODUFURSGRUCI-KNQAVFIVSA-N 494.573 1.847 0 40 JDAB Cc1ccc(C)c([C@H]2NC(=O)N(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)OC3)c1 67288611 XIVAUMMURFDSHJ-JOCHJYFZSA-N 498.561 1.187 0 40 JDAB O=C(O)[C@H]1O[C@@H](Oc2ccc([C@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@@H](O)[C@@H]1O 77286987 RRVPDCNRRXUDQK-TYTICQBYSA-N 453.447 1.238 0 40 JDAB in-vitro CCOC(=O)CNC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 100393458 BZFQPXQZBYDBBG-ORVFMZTKSA-N 468.550 1.595 0 40 JDAB biogenic,in-vitro CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222613524 KFJIBQVGJQWPHY-CQSZACIVSA-N 465.503 1.484 0 40 JDAB NC(=O)C1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1 224846264 UJTAHARIZIZSMK-UHFFFAOYSA-N 464.356 1.983 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCCN4CCCC4)c3)CC2)C[C@@H]1NS(C)(=O)=O 257294145 QSTIKGNRPKBPFP-GMAHTHKFSA-N 495.642 1.225 0 40 JDAB N=c1ccn([C@@H]2C[C@@H]3O[Sn](c4ccccc4)(c4ccccc4)OC[C@@H]3O2)c(O)n1 263608034 SRQXVBQFNVDTGW-FTPZVPBBSA-N 498.127 1.028 0 40 JDAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(CS(C)(=O)=O)cc2)c(C(=O)OC)c1C 519318228 AIRKETYBRTVHQF-UHFFFAOYSA-N 461.539 1.975 0 40 JDAB C[C@@H]1CN(c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)cn2)CCO1 1136223401 LVHHPBBGLBAOGC-OZOXKJRCSA-N 456.518 1.267 0 40 JDAB COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)c1 916361 XBABHIXHEQEIDS-UHFFFAOYSA-N 451.520 1.958 0 40 JDAB O=C(CSC(=S)N1CCOCC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2437375 NXTZFRPWVCZBPQ-UHFFFAOYSA-N 453.571 1.566 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)NC[C@H]3CCCO3)C(C)C)CC2)cc1 8606903 LAWZRWFMAAIMKC-TZIWHRDSSA-N 465.616 1.832 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCC2)cc1C 9577434 BOBJDFJOYIXEQJ-IBGZPJMESA-N 453.561 1.306 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1C 9577537 PIOOBHYLHHFYQP-HXUWFJFHSA-N 495.985 1.827 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 9583226 YNYBEKHTDYFQNL-UHFFFAOYSA-N 493.607 1.399 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1 9592395 OMMOVNMEZVOAEW-UHFFFAOYSA-N 477.564 1.844 0 40 JDAB O=C(CCNS(=O)(=O)c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9593636 JQNXRPUFCSPXAR-UHFFFAOYSA-N 457.599 1.091 0 40 JDAB Cc1ccc(CNC(=O)NCC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 9756581 KMTCILCZJTYYTB-UHFFFAOYSA-N 450.586 1.825 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1 12632888 CIOUVWDNABQHAX-NRFANRHFSA-N 457.552 1.719 0 40 JDAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(F)cc1F 12778629 YPUWUJJVTQXDRK-GFCCVEGCSA-N 454.499 1.680 0 40 JDAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)cc1 13116018 RBMJXIDJLMKUJM-QMHKHESXSA-N 476.599 1.754 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NC(=O)Nc1ccc2c(c1)OCO2 13121585 PKHMFRRQVWQWLV-UHFFFAOYSA-N 486.550 1.559 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 13637290 ASTOSJJFIPNEAX-UHFFFAOYSA-N 485.518 1.653 0 40 JDAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@H]4CS(=O)(=O)C[C@H]4O)c(C)c13)CCC(C)(C)O2 13692793 HLLGBHFMINZYGR-LSDHHAIUSA-N 465.524 1.030 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1=O 14241508 RTZGWRGDXAASJB-CMJOXMDJSA-N 481.534 1.346 0 40 JDAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c1 14252034 HOGNIXXQAFXQAD-UHFFFAOYSA-N 474.539 1.554 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959933 BWMVPJNRGUQRFV-QZICXMLHSA-N 483.908 1.679 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15967531 HPIKHOPINITKBX-OQGNEYSTSA-N 490.516 1.164 0 40 JDAB biogenic C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)N(C)C 16132143 KOHGCSWTLUQFQO-AWEZNQCLSA-N 491.591 1.649 0 40 JDAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032433 LFJYMOYINYLFDC-UHFFFAOYSA-N 483.612 1.566 0 40 JDAB COc1cc([C@H]2CC(=O)c3c(C)nc(N4CCN(CCO)CC4)nc3C2)cc(OC)c1OC 21123181 IYAVURWIUXBPND-MRXNPFEDSA-N 456.543 1.838 0 40 JDAB COc1ccc(Cn2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 22406482 AJWKQXGQRKOVFC-UHFFFAOYSA-N 466.542 1.155 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 23041387 HOUFTBSXDVGIGR-KRWDZBQOSA-N 461.515 1.516 0 40 JDAB COC(=O)c1ccc([C@@H](c2c(N)n(C)c(=O)n(C)c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1 25784908 HHRINUUNAGLUJG-NRFANRHFSA-N 481.528 1.504 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccccc4)c(=O)c3s2)C1 33141249 RLSNRSPRGBFTBQ-MRXNPFEDSA-N 454.556 1.522 0 40 JDAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H]3CCCO3)nnc12 33292163 ZNZMUVIIMPJIAN-CVEARBPZSA-N 486.598 1.736 0 40 JDAB NC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 34889283 PWQVIAKIDVAEKM-UHFFFAOYSA-N 462.475 1.209 0 40 JDAB COc1ccc(C(=O)N[C@H](C)c2ccccc2NS(C)(=O)=O)cc1S(=O)(=O)N(C)C 36397619 CTWFNOCTERXEBU-CYBMUJFWSA-N 455.558 1.808 0 40 JDAB COc1ccc(N2C(=O)CN(CCc3cc(OC)ccc3OC)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 63386483 PWJJZUUPGPEYFB-RTWAWAEBSA-N 460.552 1.769 0 40 JDAB OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O 205270183 OBWASQILIWPZMG-UTZDURCISA-N 450.915 1.613 0 40 JDAB in-vitro COc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 225157873 UOURXOBXPSQPIV-UHFFFAOYSA-N 478.567 1.853 0 40 JDAB CN1CCN(c2cc(C(=O)N3CC[C@](O)(CN4CCN(c5ccccc5)CC4)C3)ccn2)CC1 257324921 WQTLBZFORPUKRK-SANMLTNESA-N 464.614 1.233 0 40 JDAB CC(C)[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21 514288010 JNCNRIDYWQJICU-PJBQMSQESA-N 473.533 1.707 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575426762 ZIUWCSGKXQWBHO-ROUUACIJSA-N 454.526 1.007 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 604419432 OLKYGNJICPGCLL-WWUPMSLNSA-N 490.560 1.378 0 40 JDAB O=C(Cn1cccn1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643577988 KWHTZGXVKMRDTK-XZOQPEGZSA-N 499.612 1.228 0 40 JDAB CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCCC2)CC(=O)N[C@@H](CC(C)C)C1=O 643582815 YZYSEOMRCGXEIZ-PMACEKPBSA-N 472.586 1.569 0 40 JDAB COc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCc1ccccc1 3391357 BPEXJGRBFFWQAD-UHFFFAOYSA-N 453.451 1.294 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@@H]2SC1 8715742 JGOLWJTXUMFBMK-ABAIWWIYSA-N 496.851 1.165 0 40 JDAB Cc1ccc(C(=O)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1 8775391 HXCYFGSLBWOFFF-UHFFFAOYSA-N 472.549 1.753 0 40 JDAB O=C(NCc1nnc2ccccn12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9245888 KJBIKVQKWNRJEY-UHFFFAOYSA-N 457.512 1.218 0 40 JDAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 9255898 XGIMXOYQZKHDMV-CLOONOSVSA-N 465.506 1.931 0 40 JDAB COc1cc2c(=O)n(C3CCCCC3)c(=O)n(CC(=O)N3CCC(C(N)=O)CC3)c2cc1OC 9410482 GEDNPJCVUMKHAM-UHFFFAOYSA-N 472.542 1.410 0 40 JDAB COCCn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9661556 NIKBLWGMPYALIT-UHFFFAOYSA-N 475.505 1.976 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1 9764146 MJQFPSAGAQGBJS-JOCHJYFZSA-N 473.551 1.306 0 40 JDAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 9952918 OPCDJXROPVVNCJ-DEOSSOPVSA-N 496.545 1.733 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9962527 JXWAXURCUKMMAN-UHFFFAOYSA-N 482.580 1.428 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)c1 10442602 KFUPMFTUSBLMMG-UHFFFAOYSA-N 461.496 1.145 0 40 JDAB CC1(C)Cc2cccc(OCC(=O)NCCCS(=O)(=O)N3CCN(c4ncccn4)CC3)c2O1 12164630 LPFRGVMVCYDNRM-UHFFFAOYSA-N 489.598 1.227 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1=O 12779360 IPHHSMYAYKUKMV-JOCHJYFZSA-N 488.522 1.015 0 40 JDAB CC[C@H](C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1 12866731 MLBRJGIRSWWFGW-FQEVSTJZSA-N 494.548 1.884 0 40 JDAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 13567089 MPHHWZSHAFLBLA-UHFFFAOYSA-N 477.558 1.883 0 40 JDAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 13987196 MMMMDKVWCPXPCN-AREMUKBSSA-N 480.609 1.526 0 40 JDAB O=C(CCn1nc(O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1 14235231 IOTGTIDCVFOABQ-UHFFFAOYSA-N 455.496 1.602 0 40 JDAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(C)(=O)=O)cc1 16108640 QQLTUYWSAJGDJX-HNNXBMFYSA-N 452.554 1.602 0 40 JDAB CCN(CC(=O)NCc1cccs1)CC(=O)NN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 24790912 RYTQYMKOBSIKJW-QFIPXVFZSA-N 457.556 1.575 0 40 JDAB COc1cc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc(OC)c1OCC(N)=O 25214997 MFDDVELRLRTRKE-UHFFFAOYSA-N 459.474 1.742 0 40 JDAB CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC=O 28223208 UJVDJAPJQWZRFR-PKTZIBPZSA-N 474.565 1.845 0 40 JDAB O=C(NCc1nnc2n1CCC2)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 32889127 QMONZJLCXGJPKG-UHFFFAOYSA-N 455.496 1.362 0 40 JDAB O=C1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)c2c(nc(N3CCOCC3)[nH]c2=O)N1 38828121 WTCZTMWMUYBTTC-GFCCVEGCSA-N 453.377 1.570 0 40 JDAB CNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 58202841 QILLCMGACYFBCQ-UHFFFAOYSA-N 467.569 1.421 0 40 JDAB COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]2(OC)C=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@]2(C)O5 96316384 NHEHAUZKRQWRCC-VUHOAOMRSA-N 469.534 1.878 0 40 JDAB biogenic,in-vitro Cc1nn(C)cc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1 643559106 METQHUUVSVFQQS-CQSZACIVSA-N 461.950 1.931 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2C[C@@H](O)COc1cccc2ccccc12 2217326 KXFYMHFFDFYYLP-CQSZACIVSA-N 470.507 1.583 0 40 JDAB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1 5741608 CXFDFSHVNKWFIH-AKHDSKFASA-N 462.300 1.308 0 40 JDAB CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1 6073903 KBVJXIUSKWAASH-AABGKKOBSA-N 452.460 1.049 0 40 JDAB CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 9088670 URRKMQLPTFPVJH-YSSFQJQWSA-N 480.521 1.616 0 40 JDAB biogenic COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 9096295 XSYLVXUOGJKGQZ-UHFFFAOYSA-N 491.566 1.735 0 40 JDAB CCn1cc(C(=O)NCCC(=O)N[C@@H](CO)Cc2ccccc2)c(=O)c2cc3c(cc21)OCO3 9410739 AGHRPOLVDQPZSO-QGZVFWFLSA-N 465.506 1.590 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Br)OC[C@@H]1CCCO1 12136993 BRPRZYLVGDYYOD-SWLSCSKDSA-N 484.372 1.377 0 40 JDAB COc1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 12406293 RPHXBVOPPUTUES-ZPAWYTMASA-N 454.428 1.157 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 12634365 PHXGFIOYJBZZTA-QGZVFWFLSA-N 482.580 1.438 0 40 JDAB COC(=O)c1sc(S(=O)(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c(C(=O)OC)c1C 12981651 PSPONPMJIVPAPG-UHFFFAOYSA-N 474.538 1.029 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)NCc3ccccc3OC)C2)cc1 13624900 DOFNNDIIPGIKKS-LJQANCHMSA-N 489.594 1.927 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCN1CCOCC1 13625361 NZSWXAPPJCYOIY-ZHRRBRCNSA-N 486.569 1.343 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)CC1 13629157 WLTWHPDJANMQMI-SSYAZSBWSA-N 454.479 1.503 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 14245145 AZFBLJBESOCZQR-SFHVURJKSA-N 466.531 1.733 0 40 JDAB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14246221 GABUTJOSTUMRGN-OAHLLOKOSA-N 489.575 1.809 0 40 JDAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)s1 15943700 MWGPJTBFMVXHLK-UHFFFAOYSA-N 466.006 1.777 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)c(=O)n(C)c1=O 16045665 VIGNJSHPZOLGGE-MEYXOBLXSA-N 451.523 1.930 0 40 JDAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)on2)c1 17026645 JPILKBFVHLZJBZ-UHFFFAOYSA-N 467.511 1.879 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1Cl 19820903 HRPXDJKAUHADRZ-SFHVURJKSA-N 487.944 1.047 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20112137 PAFAAROONZVPAM-UHFFFAOYSA-N 475.567 1.867 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CN(C)Cc3ccc(OC)cc3OC)C2=O)cc1 22060235 QQCVECXQILBSFW-HSZRJFAPSA-N 456.499 1.643 0 40 JDAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23907597 MNAXAKYNXZWXLK-QGZVFWFLSA-N 490.582 1.595 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c2)C1 31773042 LQTQPLOFCIVPKZ-MRXNPFEDSA-N 473.550 1.219 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCNC(=O)c3ccc(O)cc3)CC2)cc1 89331137 PHOWIYHWNVRKNO-UHFFFAOYSA-N 487.578 1.932 0 40 JDAB NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)c1 89769938 GGNVRYWUNPXPOT-LLVKDONJSA-N 454.350 1.654 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222612859 MGUHHGNHURJUTF-OAHLLOKOSA-N 463.531 1.958 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(F)cc1 226060434 RVLQVBOWWRLITH-UHFFFAOYSA-N 497.614 1.731 0 40 JDAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2cccc(CNC(=O)COC(C)=O)c2)cc1 257271498 MYOUJVIRGLYLPH-ZEQRLZLVSA-N 467.566 1.879 0 40 JDAB CS(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1 260752431 YKBKWPZQJTYAJI-GHTZIAJQSA-N 457.552 1.769 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)c1 408650027 AFUZEEBXCGWBMK-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O 408652159 FNGROYNTTTWMQF-INIZCTEOSA-N 453.451 1.573 0 40 JDAB COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524729631 AYXLIBFVLQFSDI-SFHVURJKSA-N 460.483 1.332 0 40 JDAB biogenic CC[C@@H](C)n1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 2665151 HNMALRLLDYUYHB-KGLIPLIRSA-N 496.615 1.613 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 3432775 FPVXCBZFRFPCJN-QFIPXVFZSA-N 491.635 1.605 0 40 JDAB COc1ccc(C[C@@H](C)NS(=O)(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1OC 8591121 IHTJSERAJQVHGJ-CQSZACIVSA-N 454.570 1.935 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)NCc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1 9120712 IABZOQNPTVFFCS-UHFFFAOYSA-N 491.504 1.100 0 40 JDAB COCCn1c(C)cc2c(c1=O)[C@@]1(C(=O)N(CC(C)C)c3ccccc31)C(C(=O)OC)=C(N)O2 9742862 LLRPMXYYBROMQA-RUZDIDTESA-N 467.522 1.828 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9807305 PYGKWOPFIQYGAD-LJQANCHMSA-N 459.568 1.898 0 40 JDAB Cc1nn([C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9949288 BKKDDSIIGQJAGF-HOTGVXAUSA-N 472.589 1.120 0 40 JDAB NC(=O)[C@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c2ccccc2O1 10239335 QTRAAWZSNMQXQA-MGPUTAFESA-N 480.546 1.947 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c2ccccc2O1 11439546 YLFBDJJWVDTSQN-CTNGQTDRSA-N 453.495 1.524 0 40 JDAB O=C1CN(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C(=O)N1 12526073 XQGVPMPTBRMEQL-UHFFFAOYSA-N 453.274 1.447 0 40 JDAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21 12790410 WNLAVFQJWDYLPY-UHFFFAOYSA-N 464.494 1.634 0 40 JDAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CC1 12867063 MZWCHXAPOWUCGY-UFYCRDLUSA-N 489.569 1.407 0 40 JDAB biogenic Cn1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(-c2ccc3c(c2)OCCCO3)n1 12976556 DRAOSAAGKDGOPG-UHFFFAOYSA-N 456.524 1.868 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1 13690693 QGZZKZHWGLORKZ-UHFFFAOYSA-N 493.607 1.909 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCS(=O)(=O)C1 14231132 KNKYSGLCXRQGQX-RDJZCZTQSA-N 472.585 1.052 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(=O)[nH]c1=O 14670027 AMJQUQZSXLVZHX-SFHVURJKSA-N 455.559 1.957 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 19934756 NYQFVUOCLBTASQ-SFHVURJKSA-N 450.469 1.656 0 40 JDAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19972811 PCXJXHLLQWLNBU-NRFANRHFSA-N 477.525 1.610 0 40 JDAB COc1ccc(-c2nnc(S)n2CC(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)cc1 23131651 IOENGCWHVMFLSQ-UHFFFAOYSA-N 481.987 1.991 0 40 JDAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23873352 ONJAKICOIDPSIX-QGZVFWFLSA-N 472.592 1.456 0 40 JDAB COc1cccc(Nc2nnc(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)s2)c1 24002713 NTYLUAURQCVPTJ-HNNXBMFYSA-N 483.641 1.714 0 40 JDAB Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)CNS(=O)(=O)c1ccccc1F 26045583 SGIDYVRFAFCSJM-UHFFFAOYSA-N 471.894 1.364 0 40 JDAB O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CCN(CCOc2ccccc2Cl)CC1 26082515 ASUHRIDQDIIBKX-UHFFFAOYSA-N 482.990 1.526 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)cc1 28556940 PFAMZVVDJSDNAD-UHFFFAOYSA-N 487.586 1.489 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689594 CRBANESFXHCERD-OAQYLSRUSA-N 485.585 1.282 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1 100772063 LIGPOFQPSUGLLW-OXODIDRGSA-N 471.595 1.799 0 40 JDAB COc1ccc(OC)c(N2C(=O)C[C@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)c1 101312797 KOYPMTFULWYLEB-AVRDEDQJSA-N 481.505 1.320 0 40 JDAB 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](c5cccnc5)[C@@H]34)[C@@H]2C1=O 217624798 VVLQAWVMYCIJLY-FIYVROSWSA-N 457.533 1.778 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 225193702 UBFKXSIBCKDSND-INIZCTEOSA-N 463.556 1.633 0 40 JDAB CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2Cl)C(=O)[C@@H]2C[C@@H](O)CN23)cc1 225392627 HLIUBOJCTCXYCO-IRLDBZIGSA-N 482.968 1.857 0 40 JDAB biogenic,in-vitro CC[C@@H](C)[C@@H](C(=O)N1CCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O 4018328 UQHPESLWSPMRLG-NQIIRXRSSA-N 462.543 1.606 0 40 JDAB CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 6197333 VBTHZZUPVMTMAA-HIFRSBDPSA-N 462.528 1.297 0 40 JDAB Cc1cc(C(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9336644 ZQAZPJRVRSTRCV-ZIAGYGMSSA-N 473.598 1.725 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)CC1 9449985 JQMCFAWSZULWLZ-MRXNPFEDSA-N 499.636 1.717 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)NC(=O)N[C@H]1C 9466679 UQJBAFNLSUJLKU-ZDUSSCGKSA-N 453.517 1.392 0 40 JDAB O=C(CSc1nnnn1-c1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9577071 AIKAYRWVNKTBTJ-LFIBNONCSA-N 470.580 1.899 0 40 JDAB O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9631482 DTAQYCLQNGIYCE-UHFFFAOYSA-N 481.745 1.863 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10232348 FVXSYWIHLPTQQM-SFHVURJKSA-N 466.410 1.923 0 40 JDAB O=C(CCc1ccccc1)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21 11665991 ORWVFXUEQSOGJP-UHFFFAOYSA-N 457.542 1.692 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1 11859316 OKAYNJHKBCIDJD-UHFFFAOYSA-N 463.581 1.881 0 40 JDAB O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 12310189 DFICPYNJQQFSES-UHFFFAOYSA-N 496.531 1.936 0 40 JDAB CCn1cc(C(=O)NCCc2c[nH]cn2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12323956 LMRFORBRPWAMLB-UHFFFAOYSA-N 454.506 1.525 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN(C)CC(=O)Nc2ccc(OC)cc2)CC1 12761883 XKICYZSZMQUOGL-UHFFFAOYSA-N 481.597 1.911 0 40 JDAB C[C@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12785754 SDEGWBVTWCEKSI-KGLIPLIRSA-N 473.507 1.492 0 40 JDAB Cc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503141 MZVWMKMGAJOFDH-GOSISDBHSA-N 463.531 1.741 0 40 JDAB CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565721 GSNGIXPYFJFOOW-NRFANRHFSA-N 465.533 1.585 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)C2=O 13930240 OIHACWNUPCNTSF-VFNWGFHPSA-N 464.544 1.147 0 40 JDAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1)c1ccccc1 14235050 QXDOXHHVABRQOH-NQIIRXRSSA-N 491.635 1.671 0 40 JDAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cc(F)ccc1F 14361496 GUNZSHBTNAFDNR-GUYCJALGSA-N 498.460 1.042 0 40 JDAB Nn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 15278702 XVNFMYHBXHZMMW-UHFFFAOYSA-N 452.493 1.088 0 40 JDAB CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O 16840238 ZFGOMDJQKXUYTD-UHFFFAOYSA-N 494.548 1.903 0 40 JDAB COc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=O)N(C)C2=O)cc1 19703048 MPSIKNFPTHKSLH-MOPGFXCFSA-N 478.549 1.556 0 40 JDAB biogenic COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 21699235 NORCBRMNNGJEFM-UHFFFAOYSA-N 456.524 1.887 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 25269486 SURFHNZZJSPAPT-UHFFFAOYSA-N 451.570 1.800 0 40 JDAB COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O 30754508 YKUZKRSZCLSHFM-UHFFFAOYSA-N 491.551 1.691 0 40 JDAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)N2CCCC2)cc1 61718315 OUEHGWDXEXGNGI-NRFANRHFSA-N 451.527 1.777 0 40 JDAB CCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338401 YKCLKZKHWSLBTQ-UHFFFAOYSA-N 473.599 1.836 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 102932224 UEFFJHHITQNUFE-HOTGVXAUSA-N 465.503 1.126 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222796672 XGFPCNLUJQOADO-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB CC(C)S(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)CC1 524732304 JABGDNVHKQAUCD-JOCHJYFZSA-N 482.562 1.684 0 40 JDAB CC(C)NC(=O)c1nnc(N2CCO[C@@H]([C@@H]3CCCO3)C2)n1Cc1ccc(S(C)(=O)=O)cc1 1509696747 PWGGQILZNQSYHM-RBUKOAKNSA-N 477.587 1.252 0 40 JDAB Cc1noc(C)c1COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C 3282276 GKGRZUQSQWBZKE-FQEVSTJZSA-N 479.555 1.810 0 40 JDAB CCN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 3401170 AXGHTJDVDBJNLW-QGZVFWFLSA-N 469.519 1.578 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F 6905103 VIDYONZCSOGPOW-SFHVURJKSA-N 487.513 1.820 0 40 JDAB COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 8400400 PAERYGHBXRBAPJ-UHFFFAOYSA-N 483.528 1.061 0 40 JDAB COc1ccccc1C(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 8825705 CRTNIDFOQAZGHZ-UHFFFAOYSA-N 489.550 1.659 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3cccnc3)CC2)cc1 9409762 SJTOGKJCXDVFLL-INIZCTEOSA-N 460.556 1.312 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 9828914 ZLLWNAWRXRIJKY-JOCHJYFZSA-N 487.576 1.237 0 40 JDAB C[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9991502 XQUSLJBDSRBPCE-HNNXBMFYSA-N 467.569 1.700 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(=O)n(CCOc4ccccc4)n3)CC2)cc1 12925398 YYFOKPKZOCEGGT-UHFFFAOYSA-N 482.562 1.777 0 40 JDAB C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)CS2 13004318 VABQNTRTHNJYFV-QAPCUYQASA-N 477.530 1.992 0 40 JDAB CC[C@@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13041314 IVJOFDDTLYRPFG-NVAPDCRFSA-N 451.545 1.276 0 40 JDAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 13061419 MEAGKFCBMFEMCD-UHFFFAOYSA-N 499.593 1.148 0 40 JDAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1C 13117073 LFNFLELJROPOJE-XXBNENTESA-N 455.536 1.402 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)NC(=O)N[C@H]1c1ccccc1 14230045 IJFBDTUZBUJGGA-FQEVSTJZSA-N 487.534 1.965 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 20533342 ZSVUWXSXQHAUMJ-UHFFFAOYSA-N 496.955 1.686 0 40 JDAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)cc1 22799677 WWKPYKLRCQROEQ-UHFFFAOYSA-N 495.580 1.362 0 40 JDAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCC2 27663058 PFEMGYOCUYSIMR-MLGOLLRUSA-N 462.549 1.932 0 40 JDAB CCOC(=O)C1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1 67287737 UAVDJYDFDDJBPJ-FQEVSTJZSA-N 461.515 1.760 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NC[C@H]2CCCO2)ccc1F 252427582 BAOFHKVPARAGNM-IAGOWNOFSA-N 455.552 1.479 0 40 JDAB CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)C=CC=CC(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@H]4[C@@]31CO1 267324814 DTCZBDLQGVZWEG-GQPYIPCASA-N 488.533 1.781 0 40 JDAB COc1cccc(CNC(=O)c2nc3c(s2)CCN(S(=O)(=O)c2cn(C)cn2)CC3)c1 1258995417 PNHRFBLDIKQNCO-UHFFFAOYSA-N 461.569 1.605 0 40 JDAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12 2433892 FZWWVEYITRWSRU-FQEVSTJZSA-N 481.299 1.866 0 40 JDAB Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCN(C)CC3)c2)c(=O)n(-c2ccccc2)n1C 2653583 UAKJBVIHCKDTNC-UHFFFAOYSA-N 469.567 1.673 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc5c(c4)OCO5)CO[C@H]23)cc1 4259790 NSPOSFPDHYXYIR-XAMWDVODSA-N 487.494 1.188 0 40 JDAB biogenic,in-vitro CCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6547149 YTMWBMOLIAKLMA-SFHVURJKSA-N 485.522 1.793 0 40 JDAB CC(C)CCN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O 8879404 YCXLSJRNCZLXEN-QGZVFWFLSA-N 472.405 1.929 0 40 JDAB O=C(CSc1nnnn1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9415502 GIKQNAFYWQVZSQ-UHFFFAOYSA-N 498.634 1.835 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1Cc1ccccc1 9581154 OCXRTZAKRXIKPW-UHFFFAOYSA-N 488.595 1.782 0 40 JDAB Cn1c(=O)c2c(SCC(=O)c3ccc(NS(C)(=O)=O)cc3)nc(C(C)(C)C)nc2n(C)c1=O 9642755 BLIACRDUUMZUBR-UHFFFAOYSA-N 491.595 1.671 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCN(C)C)c(C)c1 9745882 ZWZGSOBTUJTASO-LJQANCHMSA-N 452.621 1.339 0 40 JDAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 10037230 YKXYXJQDIWYDHI-DYESRHJHSA-N 484.578 1.796 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC1 10708625 GBMIQERWOPKMRC-UHFFFAOYSA-N 496.567 1.049 0 40 JDAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc3c(cc21)OCO3 12080587 BUBFUMHUHPYTQQ-QZQOTICOSA-N 461.521 1.731 0 40 JDAB CC(C)CN(C(=O)CCC(=O)NCc1ccccc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13040650 IXCUIUPDZBQVHG-UHFFFAOYSA-N 461.538 2.000 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)cc1Cl 13567133 FVYHBWLSDLNVIC-KRWDZBQOSA-N 474.023 1.978 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCN1C(=O)COc2ccccc21 14228375 BCCGPIKKUBQPJU-QGZVFWFLSA-N 460.556 1.634 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N3CCCCC3)cc1)C2=O 14240134 MPIVVLLNSLQOQY-GAJHUEQPSA-N 476.599 1.978 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cc(-c2ccccc2)[nH]n1 18748909 HWEMAWQWGQNQGW-UHFFFAOYSA-N 468.535 1.908 0 40 JDAB CC[C@H](C)N(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@H]1CCS(=O)(=O)C1 22122660 JJIGVPFUISSPBI-KBPBESRZSA-N 471.580 1.616 0 40 JDAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)c1 22627809 AMLMSKRPUQXVDW-AWEZNQCLSA-N 463.585 1.963 0 40 JDAB O=C1CCc2cc(OCC(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ccc2N1 32905752 QNNUDOYKAOTGKJ-UHFFFAOYSA-N 465.478 1.761 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@@H](C(=O)NC)C4)sc3c2=O)cc1 33141093 DMKIMYDEODPSIX-OAHLLOKOSA-N 498.565 1.631 0 40 JDAB CCS(=O)(=O)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)no2)C1 36351140 FPAFLHYVSJQUHM-QGZVFWFLSA-N 483.616 1.202 0 40 JDAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1nccn1CC(F)(F)F 62620947 ZZPXCYFUFXWXSJ-UHFFFAOYSA-N 475.493 1.537 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCN(c2ncccn2)CC1 62734785 FMJLHTUMPGULNY-UHFFFAOYSA-N 488.614 1.811 0 40 JDAB O=C(NCCCN1CCOCC1)c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1 96037724 TXXSORHETAQXQF-UHFFFAOYSA-N 454.575 1.644 0 40 JDAB Cn1cc([C@H](O)CNC(=O)C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c2ccccc21 96096550 FJIQNYARIHUVPY-OAQYLSRUSA-N 470.551 1.897 0 40 JDAB O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN1CCN(CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)CC1 100564925 MQVRZXDPYJJZJZ-FZDBZEDMSA-N 481.380 1.554 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1C[C@H](C)O[C@H](C)C1 101048359 QWCKXHQPBCRBLW-BETUJISGSA-N 452.504 1.059 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@H](Cc2ccccc2)C1=O 104017585 OONUYNIVQBDASG-AZUAARDMSA-N 459.572 1.412 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)OC 408591881 KYDZGOIEWRWXBK-VZUCSPMQSA-N 457.233 1.377 0 40 JDAB O=C(NC[C@H](CO)Cc1ccc(F)cc1)C(=O)Nc1cccc(OCC(=O)N2CCCC2)c1 643025798 PBNIBAOZISIMIR-GOSISDBHSA-N 457.502 1.733 0 40 JDAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2=O)CC(=O)N1 643558810 GDMSRXAFOYZCPF-INIZCTEOSA-N 478.977 1.588 0 40 JDAB CS(=O)(=O)NC(=O)CCC/C=C\C[C@@H]1C(=O)C[C@H](O)[C@H]1/C=C/[C@H](O)COc1ccccc1 1529040338 UQZVCDCIMBLVNR-BXVMYVMOSA-N 465.568 1.741 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1 1873218 DSSIPJZTOOCAAG-GOSISDBHSA-N 466.397 1.736 0 40 JDAB CCCCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@@]12C(=O)N(C)c1ccccc12 2214655 JSLRAQZTASFYFX-HSZRJFAPSA-N 458.467 1.435 0 40 JDAB COc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)cc1 6232629 XCUYVNNGSQRJGV-VBEQINLCSA-N 450.488 1.537 0 40 JDAB CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2cc(S(N)(=O)=O)ccc21 8778471 VJBOHUWPYSUNSM-UHFFFAOYSA-N 480.572 1.082 0 40 JDAB Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8991084 PKGMIPKHHTWFMG-ROUUACIJSA-N 459.520 1.851 0 40 JDAB CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9283113 MSAJRBBMVUQUQX-UHFFFAOYSA-N 490.582 1.615 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 9441947 FIPQBZFROVELIP-UHFFFAOYSA-N 479.470 1.930 0 40 JDAB CCn1c(COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)nc2cc(S(=O)(=O)N(C)C)ccc21 9467099 JDEDOXXMNFKSNH-OXJNMPFZSA-N 466.585 1.804 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 9531642 AIUGEFDZPDUUBM-HJPURHCSSA-N 487.534 1.843 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)c(C)c1 9600367 HATHKCUJTHIWIY-NRFANRHFSA-N 473.595 1.824 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 9764173 PNDMGLBNZAQVDR-FQEVSTJZSA-N 463.943 1.561 0 40 JDAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 11284087 WHIVEJBKCDTTFN-AWEZNQCLSA-N 477.514 1.896 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080758 IQXDLFIKOUGEMF-QGZVFWFLSA-N 472.350 1.773 0 40 JDAB CCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1=O 12537585 ADBCVXHNGGQURL-NRFANRHFSA-N 466.560 1.455 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12563116 HWGKHOOXYWDQPW-UHFFFAOYSA-N 467.569 1.519 0 40 JDAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C2=O 14014779 MDEIVNJYNBEWER-SZNDQCEHSA-N 450.561 1.130 0 40 JDAB O=C1Cc2cc(S(=O)(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)ccc2N1 14235144 BDVHSILEJGUUGB-UHFFFAOYSA-N 485.953 1.891 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC2)cc1 15953666 KWKUZCWQQCQWOJ-CRAIPNDOSA-N 453.561 1.126 0 40 JDAB biogenic CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 16032915 KFXHRMAUVDSABR-DOWOIAEBSA-N 460.534 1.478 0 40 JDAB biogenic CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C 20517639 BSKTUHNVSUEWFF-UHFFFAOYSA-N 456.547 1.565 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCN(C(=O)c2cccs2)CC1 22888892 HMLLOOBKLBUWGS-UHFFFAOYSA-N 496.636 1.241 0 40 JDAB O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1 23358753 LUVJPNJVABKIKL-JOCHJYFZSA-N 490.560 1.987 0 40 JDAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)n2)cc1 24822984 WLYBONCGCKLKFI-UHFFFAOYSA-N 475.615 1.793 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3CCCCCC3=O)CC2)cc1 32843804 RUBRQRAIFBXHNE-UHFFFAOYSA-N 452.577 1.504 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)sc2c1CCC2 35354978 GXTJNMQFKPNCFB-UHFFFAOYSA-N 488.635 1.769 0 40 JDAB CN1CCN(C2(CNC(=O)CC[C@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1 36585694 FYDFMLVLSZHMSE-HXUWFJFHSA-N 499.612 1.887 0 40 JDAB O=C(NCCNC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O)c1ccc(NC(=O)C2CC2)cc1 77099309 LBPTZELPSWIPQV-UHFFFAOYSA-N 481.534 1.155 0 40 JDAB COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 169680762 YJFZFCJZWKCSLL-ZUVQJFRASA-N 461.518 1.898 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2 260863042 UXMAEYHUDITMQJ-MRXNPFEDSA-N 491.566 1.743 0 40 JDAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 3027679 AYOURBIKXCAJBX-IBGZPJMESA-N 471.526 1.825 0 40 JDAB CN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]2O)nn1 8624466 DFIDMOOVNIKNJE-ALNDXVPUSA-N 479.581 1.448 0 40 JDAB biogenic,in-vitro C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NCc1ccc2c(c1)OCO2 8708614 WQLYDQJVSNKEDN-RDJZCZTQSA-N 499.545 1.824 0 40 JDAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)c1 8907648 IQWAJCQMJFQFHO-CZUORRHYSA-N 491.595 1.926 0 40 JDAB O=C(NCCc1ccccc1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 9329155 DYEBFATYHHRXRR-FQEVSTJZSA-N 451.523 1.636 0 40 JDAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9491949 ZBTSYKLXEJZPJG-UHFFFAOYSA-N 460.541 1.883 0 40 JDAB C[C@H]1Oc2ccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)cc2NC1=O 9494676 NZDUDEVZICLCQN-LLVKDONJSA-N 453.484 1.913 0 40 JDAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9494697 RUUTXULDOVWLJN-LJQANCHMSA-N 497.664 1.823 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccccc1N1CCOCC1 9635430 MVFLREYZTZOBNT-MRXNPFEDSA-N 461.540 1.990 0 40 JDAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(C(N)=O)CC2)C1 9667782 TYYRNRZTLFOSED-OAHLLOKOSA-N 457.980 1.863 0 40 JDAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9712090 ABGHLZVHFUWLJS-INIZCTEOSA-N 478.505 1.722 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1 12598695 BKLFVLAVOGWXSX-HNNXBMFYSA-N 489.436 1.095 0 40 JDAB CC(=O)N1C[C@@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)Oc2ccccc21 12627057 XQLLWJFPOXVVND-QFIPXVFZSA-N 473.551 1.279 0 40 JDAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 12653551 NKDFYOWSKOHCCO-RIPMIKRDSA-N 480.642 1.854 0 40 JDAB biogenic O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12904524 KGTJGWPGOPJFMD-HXUWFJFHSA-N 451.552 1.879 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)C2=O 13117143 LPWYHLKMTQALAN-DJJJIMSYSA-N 489.019 1.735 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1 13150984 QSMWJSOZUJRXFU-KRWDZBQOSA-N 453.492 1.021 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969011 GOLGTBLFHKRDDP-IPROKWSXSA-N 453.926 1.992 0 40 JDAB Cc1cc(C)c2c(c1)[C@@]1(N[C@H]([C@@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15969190 ZOBOOOFWKKFYKT-XLFDCAGXSA-N 463.490 1.334 0 40 JDAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(CC(=O)N2CCOCC2)CC1 20718313 YQXCVSLFYDZORN-LJQANCHMSA-N 465.348 1.533 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2cc1OC 20737109 OGRRDRMAVXAAEQ-INIZCTEOSA-N 497.527 1.406 0 40 JDAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 22403536 GYVXRTNIHKGDBZ-ZDUSSCGKSA-N 476.536 1.685 0 40 JDAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O 22913767 PFNDMSMJYQHLCG-UGKGYDQZSA-N 466.579 1.525 0 40 JDAB CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 23458434 ZHCJGRDRWWJZLR-UHFFFAOYSA-N 494.614 1.379 0 40 JDAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 23865714 YDMBFHMGMVLORI-JOCHJYFZSA-N 473.595 1.906 0 40 JDAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)NC1CC1 23873189 KBIXDBCJMZLTHK-UHFFFAOYSA-N 473.551 1.823 0 40 JDAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Oc2ccc(Cl)cc21 38852708 LIGQPADIQIXSGR-NRFANRHFSA-N 493.969 1.940 0 40 JDAB CCCS(=O)(=O)N[C@H]1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 58394332 QXBTYVVRPQCOCN-ZFWWWQNUSA-N 458.378 1.732 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1cnn(CCN2CCNC2=O)c1 62640164 SRJRYTCWDZLYJT-VMPITWQZSA-N 484.538 1.632 0 40 JDAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3CN(S(=O)(=O)C4CC4)C3)cc2)c1C 70838432 MJZRFJUPEXPSNL-UHFFFAOYSA-N 454.530 1.455 0 40 JDAB COc1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@H]3C2=O)cc1OC 79478577 XCAGESCLQNEERK-JZXOWHBKSA-N 454.460 1.887 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCO)cc1 222715028 OIRQSRUONCPNSS-GOSISDBHSA-N 461.584 1.443 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)CC1 225273362 RNMFBJAPYDZZRW-OAHLLOKOSA-N 465.959 1.846 0 40 JDAB CCn1ccnc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257276487 NTYGYIASIAKPRV-DEOSSOPVSA-N 459.566 1.856 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)C1CCCCC1 1840639 BMLPETBEZSXYHD-FQEVSTJZSA-N 450.417 1.991 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 3441196 FIXPFWGSEGOUEM-KRWDZBQOSA-N 475.589 1.190 0 40 JDAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 4388838 UYMGDYVVZDFCHU-GFCCVEGCSA-N 457.512 1.773 0 40 JDAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)CC2 9199791 QHPWLCIXNWKFHW-JOCHJYFZSA-N 489.532 1.625 0 40 JDAB COCCN(C(=O)c1cncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9253997 DFHJSRLYIOECHI-UHFFFAOYSA-N 460.494 1.646 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O 9349330 KRVFMJOZXJIVKH-CSKARUKUSA-N 478.505 1.783 0 40 JDAB COc1ccc([C@H]2CC(=O)N(CC(=O)N3CCOCC3)c3ccccc3S2(=O)=O)cc1OC 9416677 UINFJGZLNGXMTG-OAQYLSRUSA-N 474.535 1.814 0 40 JDAB CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 9468795 KLNKNUXWCJTVOV-UHFFFAOYSA-N 473.551 1.678 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)ccc1F 9577830 QMKPETLPHYBGRF-LJQANCHMSA-N 483.949 1.957 0 40 JDAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9833868 GNSAQPHIGCJYGX-FXAWDEMLSA-N 472.567 1.589 0 40 JDAB COc1ccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 9882368 MFOOLJBHUJREAV-LIRRHRJNSA-N 455.558 1.109 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2cc(C)ccc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12406336 HLGSHDLKGYMREZ-VNXMGFANSA-N 451.472 1.338 0 40 JDAB C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)C(=O)N1CCCC1 12579408 CEQPSTOAVUMDCB-MRXNPFEDSA-N 478.571 1.081 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1 12892704 OJELQWFCXPHHMW-OAQYLSRUSA-N 476.580 1.357 0 40 JDAB CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCOCCO 12892864 JXTZLIHQJQDAQC-XOBRGWDASA-N 461.515 1.020 0 40 JDAB biogenic COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 16010412 TZIYRSKDYRAYQK-HOKASXAUSA-N 496.951 1.843 0 40 JDAB O=C(CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 16401373 IJJYHGHAGHGUJP-PMACEKPBSA-N 472.494 1.582 0 40 JDAB C[C@H](NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1 17851405 FLMFECHWSNKVMQ-LBPRGKRZSA-N 490.401 1.642 0 40 JDAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 20020612 NEJGQJTYZHIEBG-INIZCTEOSA-N 464.540 1.981 0 40 JDAB C[C@H](OC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)N1CCNC1=O 21601684 BKQWRDGQUYJMLM-ZDUSSCGKSA-N 467.525 1.436 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 23261438 UGFBRCZCUUYMLZ-OAHLLOKOSA-N 489.641 1.746 0 40 JDAB O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ncccn2)CC1 33325409 VUGLUXIHWAJBAU-OAHLLOKOSA-N 458.569 1.724 0 40 JDAB O=C(CN1C(=O)c2cccnc2C1=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 62621016 DBKZVVPRIAJPNU-UHFFFAOYSA-N 483.333 1.518 0 40 JDAB CCS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2OC)CC1)c1ccc2c(c1)OCCO2 408706178 WSCZPWYHCCLXTB-UHFFFAOYSA-N 475.567 1.971 0 40 JDAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1 575424274 ULYPYRSJVLVNMS-LJQANCHMSA-N 459.634 1.232 0 40 JDAB NC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3 2975646 KCZICUXTKRCDKT-UHFFFAOYSA-N 498.517 1.528 0 40 JDAB CN(CC(=O)NCC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(F)cc1 8752247 PFSNUBNAHOYECA-UHFFFAOYSA-N 458.309 1.964 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)NC1CCCCC1 9382041 RLZZEDTZUXZTCV-UHFFFAOYSA-N 458.519 1.915 0 40 JDAB O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9470925 YSFCPRGNVLLBQS-UHFFFAOYSA-N 474.608 1.544 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)cc1 9491254 KNNFKFPQFBWPJX-LJQANCHMSA-N 458.540 1.819 0 40 JDAB Cc1cc(C)nc(SCCn2c(N3C[C@H](C)O[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1 9518910 ZFTXDQKJFOSJAH-GJZGRUSLSA-N 459.576 1.246 0 40 JDAB COc1ccc(OCC(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9580414 NIOCSCZVRJDVEF-MRXNPFEDSA-N 478.523 1.665 0 40 JDAB CC(C)CNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 9630674 ZJLMSMIIOGODRK-HOTGVXAUSA-N 453.561 1.992 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9807227 ODNMXUZEBGLLGF-IBGZPJMESA-N 459.568 1.898 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 11092961 VFAQVYDOPKCNCK-IBGZPJMESA-N 484.578 1.242 0 40 JDAB CCOC(=O)C1=c2s/c(=C/c3ccccc3F)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccccc1F 12412908 BWRWOKHXSSNHOD-WQJNHMDYSA-N 498.507 1.828 0 40 JDAB O=C(CSc1nnnn1C1CC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12792447 HDWURAKDGOWHJO-UHFFFAOYSA-N 476.506 1.652 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 13163570 OYPLLULIGNYBJM-UHFFFAOYSA-N 498.605 1.775 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)CC2)cc1 14846078 IDWAEZDWUPLFLT-UHFFFAOYSA-N 457.552 1.964 0 40 JDAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15497397 YNKOXSVAMDPZIY-CQSZACIVSA-N 452.508 1.512 0 40 JDAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)C1=O 15843123 MPOGOEFFOKCTKY-UHFFFAOYSA-N 465.553 1.009 0 40 JDAB O=C(c1ccccc1I)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 16689897 JPSBAZAAAKAZFS-UHFFFAOYSA-N 479.322 1.880 0 40 JDAB CCOC(=O)C1=C(COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccco1 18345482 ZKSXRJJFIVDLIR-FQEVSTJZSA-N 491.522 1.623 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)C1 19821484 AMJRAZWMOQMMDA-WCQYABFASA-N 475.452 1.892 0 40 JDAB CCCn1c(N)c(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)c(=O)[nH]c1=O 21171546 YYIDCNAHTAPWEO-CQSZACIVSA-N 458.500 1.145 0 40 JDAB CSc1ncccc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21979101 DURZTBUJRWJZLX-UHFFFAOYSA-N 455.496 1.104 0 40 JDAB O=C(O)C[C@@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O 25076944 MKLDEWFVEYBALZ-ZWKOTPCHSA-N 485.880 1.567 0 40 JDAB COc1ccc([C@@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C)S(=O)(=O)N2)cc1 57730372 OLNNXWUILQDJMH-RBUKOAKNSA-N 463.556 1.651 0 40 JDAB Cc1noc(Cn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)OCO4)n1 62728234 PTOWNHNTUPBICN-UHFFFAOYSA-N 469.841 1.924 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC[C@H]3CCCO3)CC2)cc1 101468814 HNFKLBINOPWSCS-ZIFCJYIRSA-N 467.588 1.191 0 40 JDAB COCCN1C(=O)[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 103515524 KEECINBCUAKNDE-YXFNAXCISA-N 455.898 1.440 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 222633658 MIPPNECTSHLEJD-UHFFFAOYSA-N 469.585 1.950 0 40 JDAB O=C(NCCC(=O)N1CCN(c2ccccc2)CC1)NCCC(=O)N1CCN(c2ccccc2)CC1 523313404 CPLOPOZVBDYRNJ-UHFFFAOYSA-N 492.624 1.763 0 40 JDAB O=C(Nc1ccc(F)cc1)N[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1c1cnc(C2CC2)[nH]1 2332241826 OGFQAKPRRQUTPV-ONCXSQPRSA-N 457.506 1.940 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)CC2)cc1 2651326 OWTSYGLVTMTTST-VWLOTQADSA-N 496.589 1.612 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5663218 AVWLAAMRGGKGRS-ZQDYSYBYSA-N 497.464 1.403 0 40 JDAB CCCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nc2c1c(=O)n(C)c(=O)n2C 6162567 HRWDDCZMNHRVKK-UHFFFAOYSA-N 466.545 1.126 0 40 JDAB CCOc1ccc(N2CCn3c2nn(CC(=O)N2CCN(c4ccccc4)CC2)c(=O)c3=O)cc1 8849367 QDRQYCUZAGDDMU-UHFFFAOYSA-N 476.537 1.304 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCc2ccccc21 9381995 SLVKDPUGIQWYGZ-UHFFFAOYSA-N 460.519 1.916 0 40 JDAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1 9426868 BTLTWYWLXTXIOG-UHFFFAOYSA-N 495.565 1.675 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)CC1 12003624 UWXMAUSFWJPOKQ-UHFFFAOYSA-N 457.936 1.957 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)CC1 12545118 NGHMCWTYUSSDOD-LJQANCHMSA-N 473.555 1.749 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 12866884 RARXGKUACOYCAU-INWMFGNUSA-N 457.524 1.209 0 40 JDAB biogenic CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 13640071 ISJQGYYVTLCVDZ-LEWJYISDSA-N 497.552 1.636 0 40 JDAB CC(C)(C)OC(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)NC(=O)NC2=O)[C@@H]2c3ccccc3C=NN21 13661590 WVIZHSKMPAOOCS-BBWFWOEESA-N 450.451 1.830 0 40 JDAB CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1 13775280 PBVURRRHYQPZOW-OKZBNKHCSA-N 488.287 1.746 0 40 JDAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc(F)cc21 20572445 JPOAXAPWQVPKAA-UFUUVDDWSA-N 487.915 1.970 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CN2CCN(Cc3ccccc3)CC2)CC1 26249619 LLDGOYNHLQEVJJ-UHFFFAOYSA-N 475.615 1.332 0 40 JDAB COc1ccccc1[C@@H](NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)c1nccn1C 32893088 WJUYJPRRLNHGOI-OAQYLSRUSA-N 466.542 1.495 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCCCn2c(=O)[nH]c3ccccc32)[C@H](C)O)cc1C 32911028 HKKMTJZNJQTHOX-JXFKEZNVSA-N 461.540 1.608 0 40 JDAB Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C 35399956 YGAFSCPUUQYVMP-UHFFFAOYSA-N 487.557 1.569 0 40 JDAB COC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc1 40478101 DCNQHHMRQCKSPA-UHFFFAOYSA-N 454.393 1.740 0 40 JDAB CN(C)C(=O)[C@H]1[C@@H](C(=O)N2CCC(NC(=O)c3cccnc3)CC2)[C@@]1(C)C(=O)c1ccccc1N 57774624 TZSFKHVJSFQLNI-SWYRRKHMSA-N 477.565 1.608 0 40 JDAB COC(=O)c1ccc(CSc2nnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)s2)o1 70634929 SGZVXPDZCQEOQW-UHFFFAOYSA-N 460.559 1.820 0 40 JDAB O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccnc1 100901999 UEKYUIWOLDXTBV-VQUWHCFCSA-N 457.533 1.779 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)c1 222657789 BACQTRGMOWHKHT-UHFFFAOYSA-N 469.585 1.855 0 40 JDAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 222896114 UTBFORTYZDZOGH-INIZCTEOSA-N 465.547 1.759 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)c1 222898788 GYYNGFZPDMUTMM-UHFFFAOYSA-N 451.570 1.915 0 40 JDAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222969131 XUIWBEFKXCXTKG-SFHVURJKSA-N 491.610 1.671 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1OC 408655153 LAZXIUNIKHITDZ-KRWDZBQOSA-N 483.477 1.582 0 40 JDAB COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCO)CC(=O)N32)cc(OC)c1OC 2147319 VAFCLTDIPCEVOM-MBSDFSHPSA-N 465.506 1.871 0 40 JDAB biogenic Cn1c(N)c(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)n(C)c1=O 3244727 OPLTUCNLZLCYAD-UHFFFAOYSA-N 465.491 1.620 0 40 JDAB COc1ccc(/C=C/C(=O)NC[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1 8987647 GAUXJKKJDVWNQJ-PDFOZTTASA-N 474.535 1.686 0 40 JDAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)c1)N1CCOCC1 9090301 DTGVPMPSRVKCBU-UHFFFAOYSA-N 459.524 1.432 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)O)CC2)C(C)C)cc1 9210351 GGSBIGVPZXFKJQ-YJBOKZPZSA-N 453.561 1.126 0 40 JDAB COc1ccc([C@@H]2CC(=O)N(CC(=O)N3CCOCC3)c3ccccc3S2(=O)=O)cc1OC 9416674 UINFJGZLNGXMTG-NRFANRHFSA-N 474.535 1.814 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 9780569 HDOQBKRZAJGIIV-JOCHJYFZSA-N 456.524 1.586 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)NCC(=O)Nc1ccc(F)cc1 11072270 LWLIQKBLWHMXNZ-HNNXBMFYSA-N 455.490 1.576 0 40 JDAB CCOc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)cc(Cl)c1OC 11966032 DXENENGTKMAUPU-AATRIKPKSA-N 460.936 1.408 0 40 JDAB Cc1ccc(OC[C@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 12289098 OGJWHYNHCCDTPN-CRAIPNDOSA-N 455.559 1.727 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(N2CCCC2=O)c1 12569096 BDBSWOIACNOQCY-KRWDZBQOSA-N 477.564 1.531 0 40 JDAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12846825 AMEOVYMLDUXSIR-RDTXWAMCSA-N 454.520 1.255 0 40 JDAB CCOC(=O)C1=C(COC(=O)CNC(=O)COc2ccccc2)NC(=O)N[C@@H]1c1ccc(C)o1 12877786 DOONEVAJDOYULD-OAQYLSRUSA-N 471.466 1.498 0 40 JDAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 12879915 MJRUMTHBXHYJLP-GJZGRUSLSA-N 487.625 1.800 0 40 JDAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccccc2Cl)CC1 20677964 VWMBONGOXRLNCA-UHFFFAOYSA-N 469.977 1.764 0 40 JDAB C[C@H](C(=O)Nc1ccc(F)cc1F)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 21392295 KWGFASSQXZCLOW-MRXNPFEDSA-N 495.552 1.530 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)N(CC)CC)CC2)NC(=O)N[C@H]1c1ccccc1 21399268 HUUSSISSLBUSMJ-FQEVSTJZSA-N 479.603 1.062 0 40 JDAB C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)C[C@H](C)O1 21526812 JDJFNHHOEMLBSN-IRXDYDNUSA-N 479.647 1.760 0 40 JDAB COc1ccc(OC)c(N2C(=O)C[C@@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)c1 22718341 KOYPMTFULWYLEB-GCJKJVERSA-N 481.505 1.320 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(CCOc3ccc(Cl)cc3)CC2)C1=O 22790295 LKVFWPAJUZFJBU-DEOSSOPVSA-N 485.972 1.835 0 40 JDAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 22797526 TZKMXWAXCOFHFZ-HSZRJFAPSA-N 463.529 1.710 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@@H](c2ccccc2)N2CCOCC2)c1 23056842 XSZHYYIOUNQSAW-NRFANRHFSA-N 476.599 1.069 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2cc(Br)ccc2OC)c(=O)n1CC(=O)N[C@H](C)CC 33713808 PITCTDYVPJWLOG-RASCJSAUSA-N 497.411 1.768 0 40 JDAB O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1)N1CCOCC1 35308114 LJKHYARBBVLJJP-UHFFFAOYSA-N 474.565 1.610 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(CC(=O)Nc3ccccc3Cl)CC1)C2=O 35392855 KWFBLQTWGDTPNW-HJPURHCSSA-N 475.977 1.923 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(C)C)cc1C 40159105 CGOGVJZEFPSNPD-FQEVSTJZSA-N 494.591 1.994 0 40 JDAB S=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1 67870885 JZQCPJGKFIDEGM-SLFFLAALSA-N 455.632 1.566 0 40 JDAB biogenic,in-vitro O=C1CN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c2ccccc2N1 72329699 PGQZEJCFGXGFPZ-UHFFFAOYSA-N 474.433 1.777 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N(C)C)cc1 222758071 FEYCCWSJALBFCB-UHFFFAOYSA-N 455.558 1.513 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)s1 224031335 WWKLYZGGCUMZEB-UHFFFAOYSA-N 456.571 1.981 0 40 JDAB CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)c1 224333569 VZJPJTJBZHDOTF-UHFFFAOYSA-N 477.587 1.622 0 40 JDAB CCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 248288203 HLCIYRCTLAERSO-VOGVJGKGSA-N 489.365 1.939 0 40 JDAB Cc1cc2nc(CCC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)[nH]c2cc1C 257309328 UANFXZHKPVLGCS-PQNFPLSNSA-N 478.557 1.420 0 40 JDAB O=C(NC[C@@H](CO)Cc1ccc(F)cc1)C(=O)Nc1cccc(OCC(=O)N2CCCC2)c1 643025799 PBNIBAOZISIMIR-SFHVURJKSA-N 457.502 1.733 0 40 JDAB CC(C)NC(=O)c1nnc(N2CCO[C@H]([C@H]3CCCO3)C2)n1Cc1ccc(S(C)(=O)=O)cc1 1509696731 PWGGQILZNQSYHM-MOPGFXCFSA-N 477.587 1.252 0 40 JDAB CC(C)Cn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 2661259 MZJLWABMBHXDMI-CQSZACIVSA-N 496.615 1.298 0 40 JDAB COCC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 4277859 JNSZPXWXQMIXML-PMACEKPBSA-N 473.574 1.318 0 40 JDAB biogenic,in-vitro O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccs2)CC1 8692280 NRUUVBNBFSGPRS-UHFFFAOYSA-N 451.614 1.914 0 40 JDAB O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 8790294 UNZNMYRTDVBSNM-BNVGKWPLSA-N 497.891 1.854 0 40 JDAB biogenic O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9425388 MBIQGFUMPVVKBH-UHFFFAOYSA-N 484.538 1.697 0 40 JDAB CCN(C(=O)c1ccc(CS(C)(=O)=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9467409 XTMIMXFFCJWYAV-UHFFFAOYSA-N 456.524 1.378 0 40 JDAB O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21)N1CCOCC1 9519735 QDNXTNCAZSPJHE-UHFFFAOYSA-N 467.547 1.863 0 40 JDAB CCn1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2nn(-c3ccccc3)c(=O)c-2c1 9661482 PDHDGKFCHWYSGY-UHFFFAOYSA-N 465.535 1.779 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O 9816554 BSCRDPAIRWNDHP-UHFFFAOYSA-N 494.570 1.299 0 40 JDAB O=C1Cc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)ccc2N1 9822818 PZTMRJMLWMYJGR-UHFFFAOYSA-N 493.563 1.038 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nnc(-c3cccs3)n2)c(=O)[nH]c1=O 9868267 WOPGFOCWQBGZAS-UHFFFAOYSA-N 480.554 1.867 0 40 JDAB O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9882122 GWRJPZMOCFRDGC-UHFFFAOYSA-N 465.235 1.670 0 40 JDAB COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 10059985 JGJDWRAJNROKME-CQSZACIVSA-N 452.529 1.747 0 40 JDAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@@H]4CS(=O)(=O)C[C@@H]4O)c(C)c13)CCC(C)(C)O2 13690621 XYFZMHJESBTIEN-CVEARBPZSA-N 479.551 1.420 0 40 JDAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1cccs1 13692974 JUQKGQGNBMEKKT-UHFFFAOYSA-N 458.583 1.980 0 40 JDAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1 14780233 FCCPAMJOXFIIRR-UHFFFAOYSA-N 462.595 1.965 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)c1 16097302 HHOGKURPEWYJAV-HSZRJFAPSA-N 485.566 1.649 0 40 JDAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 16925897 YIBAPHUFPWHJEF-UHFFFAOYSA-N 486.525 1.608 0 40 JDAB COCCOC(=O)c1c(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)sc(C(N)=O)c1C 18323579 CBKNTQPTTCQAPV-KCTCVGQSSA-N 494.566 1.772 0 40 JDAB O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 21532408 ZWRSCICGPMBPGA-UHFFFAOYSA-N 467.473 1.878 0 40 JDAB COc1ccc(S(=O)(=O)NCCCN2CCN(C)CC2)cc1I 22933864 VGVSSNAQBWZZJM-UHFFFAOYSA-N 453.346 1.216 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCC1(N2CCOCC2)CCCCC1 23703332 RZFCAFWCIZJWFU-UHFFFAOYSA-N 482.622 1.283 0 40 JDAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 24960732 UZBAUYFGDQTCTI-NVXWUHKLSA-N 493.607 1.933 0 40 JDAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 31685247 LNDCKWMBQOQNMT-UHFFFAOYSA-N 491.635 1.762 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)C4=NN(c5ccc(C)cc5)C(=O)CN4)CC3)n2)cc1 32818994 PHQWYPXCUZEQSR-UHFFFAOYSA-N 489.536 1.648 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(OC)cc4)c(=O)c3s2)C1 33141252 QYCULZIASDANHT-INIZCTEOSA-N 484.582 1.531 0 40 JDAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325590 NKKFGEYGNIJERQ-IBGZPJMESA-N 466.567 1.971 0 40 JDAB Cn1nc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1C(=O)N1CCN(Cc2cccnc2)CC1 36617941 UFXCKMKUXSPDHX-UHFFFAOYSA-N 488.596 1.126 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(OC)c2)CC(=O)N3)CC1 38828218 HRFNGOZYQBHTQZ-MRXNPFEDSA-N 469.498 1.623 0 40 JDAB O=S1(=O)CC[C@@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc3ccccc3c2)C1 48285997 MKUWGQFPNQEKKN-HXUWFJFHSA-N 452.598 1.740 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 58160239 XCNIOYPRBUFJRQ-UHFFFAOYSA-N 470.517 1.834 0 40 JDAB COc1ccc(CC(=O)Nc2ccc(-n3nnn(CC(=O)NCc4ccco4)c3=O)cc2)cc1OC 77100277 UMGJISGZIWLTMM-UHFFFAOYSA-N 492.492 1.537 0 40 JDAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222710303 PZBHGHWIGLKAFV-UHFFFAOYSA-N 450.513 1.420 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222807410 JRXXGQNDVGYYNB-AWEZNQCLSA-N 469.510 1.903 0 40 JDAB CC(=O)NC1CCN(C[C@]2(O)CCN(Cc3ccc(OCCN4CCCC4=O)cc3)C2)CC1 257256622 KMGHXCGYJQIPMC-RUZDIDTESA-N 458.603 1.225 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc(C(=O)OC)c1 408584158 MNLNWHQTONWNAP-CYBMUJFWSA-N 464.496 1.882 0 40 JDAB COC(=O)C[C@H](c1cc2ccccc2nc1O)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524730570 NMWOZMFDXBFVRY-QGZVFWFLSA-N 467.478 1.568 0 40 JDAB biogenic O=C(N[C@H](CO)c1nc(-c2ccccc2)no1)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1627196716 DUGGXNDCRUGUDI-BHIYHBOVSA-N 454.458 1.230 0 40 JDAB Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@H](n3cnc5c(N)[nH]c(=N)nc53)[C@@](C)(O)CO4)cc2[nH]1 2037880155 JPXBTDVEEKBAIY-SBUREZEXSA-N 491.556 1.393 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 3443746 XEZZOISXYJFZPI-UHFFFAOYSA-N 493.497 1.926 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 3450722 PBEFHTXMYRAYJQ-UHFFFAOYSA-N 452.876 1.555 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c(=O)n(C)c1=O 3453845 HOWCAVDOTGOCKZ-UHFFFAOYSA-N 465.491 1.620 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 8611372 NODXVVMLKONWMV-KRWDZBQOSA-N 492.548 1.586 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1 8778724 PGDUWEGHILMDIF-UHFFFAOYSA-N 475.505 1.815 0 40 JDAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccc(F)c3)CC1)C2=O 9120442 MNFMCOARTINDBM-WAIKUNEKSA-N 494.589 1.795 0 40 JDAB Cc1nn(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1S(=O)(=O)N1CCC(C)CC1 9448567 BXDXIWDLRUHHIL-UHFFFAOYSA-N 493.655 1.967 0 40 JDAB CC[C@H](Oc1ccccc1)C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9467922 LTUADZUDFFNTHL-IBGZPJMESA-N 480.521 1.921 0 40 JDAB CCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 9492089 WQSVRNIAHDFIHA-GOSISDBHSA-N 472.567 1.503 0 40 JDAB C[C@]1(NC(=O)C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)CCS(=O)(=O)C1 9683177 XQGMKZIZSLRUPJ-UUOWRZLLSA-N 486.546 1.979 0 40 JDAB C[C@]1(NC(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)CCS(=O)(=O)C1 9683182 XQGMKZIZSLRUPJ-KOSHJBKYSA-N 486.546 1.979 0 40 JDAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 12226905 DOBLOOZJNCHODZ-CARYKQCGSA-N 452.598 1.851 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1 12845816 OSYKCGXLHVDPRL-UHFFFAOYSA-N 473.523 1.362 0 40 JDAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)c1C 12923986 BSZFGMFLNZWNEF-UHFFFAOYSA-N 475.571 1.212 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1 14095434 MFGBSRNQINIAJG-UHFFFAOYSA-N 452.330 1.695 0 40 JDAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 14254133 ATMPGBMMESTZIM-UHFFFAOYSA-N 480.490 1.588 0 40 JDAB CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC 15996257 RNIBMFVSUPEMBA-QKLQHJQFSA-N 481.615 1.604 0 40 JDAB COc1ccc(OC)c(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1 22934690 NMVTZUSOTBQOMP-UHFFFAOYSA-N 490.626 1.653 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 23079900 MWGDTQKGHVURJD-UWJYYQICSA-N 483.612 1.887 0 40 JDAB CCOC(=O)c1sc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)c(C(=O)OCC)c1C 24678539 LRXLTOGGDYCSOJ-UHFFFAOYSA-N 461.562 1.955 0 40 JDAB C[C@H]1NC(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)=NN(c2ccccc2)C1=O 31545553 USBIJJPINVFQFY-MRXNPFEDSA-N 468.945 1.761 0 40 JDAB CCCS(=O)(=O)N1CCC[C@H](C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1 32913135 NLGBVIRDWAVQTD-SFHVURJKSA-N 471.645 1.716 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)sc2c1CCC2 35380325 ACKIWGCAPHUXRA-QGZVFWFLSA-N 470.551 1.258 0 40 JDAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1N1CCCC1=O 38751973 MWHZDCHQVDDBLD-UHFFFAOYSA-N 479.580 1.944 0 40 JDAB COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1 56906556 JZWZPRQXEHBETK-UHFFFAOYSA-N 477.568 1.933 0 40 JDAB CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 62590096 VRTSHWMGWJFVBC-UHFFFAOYSA-N 480.490 1.729 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)C1 72329719 KQCKETXRVDIILN-OAHLLOKOSA-N 483.481 1.594 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 101452036 FWEUDIBXLLHASB-YGWSKSRPSA-N 475.501 1.483 0 40 JDAB COc1ccc(N[C@@H]2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1 102342000 SSJUPYCNCSOXJT-LJQANCHMSA-N 487.534 1.663 0 40 JDAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O 214629879 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471.627 1.479 0 40 JDAB O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13005796 YZPKDPOECCEDCQ-UHFFFAOYSA-N 456.499 1.629 0 40 JDAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13041381 YBAVGYNRYDFCPG-ZHZULCJRSA-N 454.512 1.639 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N(C)C4(CCC(C)CC4)C3=O)CC2)cc1 13058838 PDRDIBJIHJKOQD-UHFFFAOYSA-N 476.599 1.996 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C(N)=O)CC3)C2)cc1Cl 13119418 XMMRGYPLMHZJMV-OAHLLOKOSA-N 457.980 1.863 0 40 JDAB Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 14021369 XBKRGFKDFIEEDT-UHFFFAOYSA-N 484.582 1.829 0 40 JDAB C[C@H]1CCC[C@H](NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C 14245106 RLWPIYAZFZZMRN-LHHMISFZSA-N 468.572 1.999 0 40 JDAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14248648 ASHZVNHKWFUEPV-UHFFFAOYSA-N 460.965 1.399 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)n(C)c1=O 15317955 GYESEIJWEQTIBZ-UHFFFAOYSA-N 465.539 1.087 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 15957166 RBPAMSGCBPOMDZ-KVUPCJHJSA-N 455.898 1.650 0 40 JDAB biogenic COc1ccc(OC)c(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 16944897 VJTFIINZAKQSTQ-UHFFFAOYSA-N 487.575 1.273 0 40 JDAB COc1cc2cc(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 19941013 TWVJZEBRNSMCBV-LJQANCHMSA-N 490.626 1.733 0 40 JDAB CCCn1c(COC(=O)CN2CCCCCC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23220881 CJJVDOMOYZIBSU-UHFFFAOYSA-N 492.598 1.913 0 40 JDAB NC(=O)c1nn(CC(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(=O)c2ccccc12 23265265 YOFNWMWFPOFRTE-UHFFFAOYSA-N 465.491 1.187 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1 23736983 QIBUJZNVCBEXQA-UHFFFAOYSA-N 473.603 1.706 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 40017785 RRWINQFAKHQIGV-UHFFFAOYSA-N 456.542 1.408 0 40 JDAB O=C(c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)N1CCN(CCCOCC(F)(F)F)CC1 48300119 HGFXTALGLZNJLE-UHFFFAOYSA-N 455.437 1.147 0 40 JDAB CCOC(=O)C1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2CCOC)CC1 57531021 QFMSOLVBWCXADH-HXUWFJFHSA-N 470.530 1.534 0 40 JDAB CCCS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 58394330 QXBTYVVRPQCOCN-HIFRSBDPSA-N 458.378 1.732 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCC(c3nc4ccccc4s3)CC1)C(=O)N2 101458965 UUFHEBPGUBOHFI-ZDUSSCGKSA-N 453.524 1.526 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC[C@H]2CCCO2)C(C)C)cc1 245229535 AKORCAMHXUNJMK-ZRCGQRJVSA-N 495.642 1.601 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1OC 260907953 UWSJCBVFEKPBQX-HOCLYGCPSA-N 450.513 1.815 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 8696082 KNKMXGWHUQIJKO-HSZRJFAPSA-N 470.551 1.967 0 40 JDAB O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8897703 HFDQMBINNLHKTF-LJQANCHMSA-N 493.607 1.291 0 40 JDAB CCCN(CC(=O)Nc1ccccc1OC)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 9124789 NNXFLGMMHSURTJ-UHFFFAOYSA-N 493.564 1.720 0 40 JDAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12 9440988 INOQCLFKHJHRGR-UHFFFAOYSA-N 453.480 1.415 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc1 9518664 LCMXPLHIFYQSKV-UHFFFAOYSA-N 467.573 1.355 0 40 JDAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCC(=O)NC(C)(C)C)c2)S1 9536671 LDARFGCFEYIUIS-MRXNPFEDSA-N 461.588 2.000 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764124 HKWFWCLTHKKXOT-GOSISDBHSA-N 469.972 1.622 0 40 JDAB CCOc1ccc(NC(SCC(=O)NC[C@H]2CCCO2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974235 DUNXXBVZNATLOG-MRXNPFEDSA-N 476.555 1.788 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2C(=O)NC2CCCC2)n(C)c1=O 9988067 JTTZSMIUVAGKMD-UHFFFAOYSA-N 452.515 1.525 0 40 JDAB Cc1ccc(-n2ncc3c(=O)n(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)cnc32)cc1C 10252162 PTTLVQSBCAAJHW-UHFFFAOYSA-N 466.523 1.833 0 40 JDAB CS(=O)(=O)NC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1 11449302 QHIIFIFYPYYWKF-UHFFFAOYSA-N 497.561 1.646 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)C1=O 12522403 MFXVPVWLQXYLIQ-AREMUKBSSA-N 493.564 1.766 0 40 JDAB O=C(OCc1nnc(-c2ccccc2Cl)o1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12753772 UYOGCYIGTFMDKK-NSHDSACASA-N 452.876 1.599 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)[C@H]1CCS(=O)(=O)C1 12786424 LTHHXIQUDAAAJT-SJORKVTESA-N 463.556 1.754 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)OCC(=O)Nc1ccccc1C)c(=O)n2Cc1ccccc1 13030140 QCSLUBQYELBPGV-UHFFFAOYSA-N 475.505 1.918 0 40 JDAB CCCCn1c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n[nH]c1=O 14134962 IHVYTEYVXVXBLB-UHFFFAOYSA-N 453.590 1.138 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 14247027 AEPJBBPAZLQYGK-UHFFFAOYSA-N 494.658 1.089 0 40 JDAB CCN(C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)[C@H]1CCS(=O)(=O)C1 14922088 AQJZKSHJQOOUOI-NQIIRXRSSA-N 497.683 1.296 0 40 JDAB O=C(NCCCN1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 16643765 NDMVDMYCYBLVLC-UHFFFAOYSA-N 464.371 1.757 0 40 JDAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20032838 NLRZCCAXGUSXSR-UHFFFAOYSA-N 495.623 1.725 0 40 JDAB Cc1cc(C)cc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1 20504035 KEBXXZTXWAQVFW-UHFFFAOYSA-N 450.543 1.704 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 20548497 FTFKQTHVMIFSQO-CESAQTRVSA-N 483.496 1.187 0 40 JDAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccccc3F)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 22892327 KFTDQXFXQGYQRT-MRXNPFEDSA-N 463.535 1.087 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1 42696872 BPQLHNFWBGIOHV-DOCQIZIDSA-N 498.561 1.892 0 40 JDAB CCN1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 67337309 VWLUNEJKWGBGHB-UHFFFAOYSA-N 495.049 1.845 0 40 JDAB COCCNS(=O)(=O)c1ccc(-c2ccc(OC)cc2S(=O)(=O)NCCOC)cc1 95946014 PMDPNGPMEVCNSA-UHFFFAOYSA-N 458.558 1.212 0 40 JDAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 100884913 ZLAGKYPGNYVZDA-IRXDYDNUSA-N 457.474 1.920 0 40 JDAB CC1(C)CC(=O)C2(NO[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]32)C(=O)C1 100913848 OKTWSSVCZSYRSV-UONOGXRCSA-N 488.850 1.751 0 40 JDAB CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)O)CC1 108521055 LBSZOKPTPACIMA-FCEWJHQRSA-N 467.588 1.516 0 40 JDAB Cc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1NS(C)(=O)=O 224226494 OURJJMWTQPWOQH-UHFFFAOYSA-N 455.558 1.426 0 40 JDAB COc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253498290 MBYNLAGQJUZLMD-JRSUCEMESA-N 454.428 1.157 0 40 JDAB biogenic CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3cn(C)cn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257268643 MMOHZWZYJCPJMB-CQKKWVQOSA-N 456.587 1.687 0 40 JDAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)N2CCOCC2)C(=O)N(C)C1=O 409379487 YEMGXNCGGYKCJL-UHFFFAOYSA-N 452.920 1.606 0 40 JDAB CNCCOc1ccc(C(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cnc4c(N)ncnc42)CO3)cc1 585283915 DFSGZCCGTYKJNV-NTKDMRAZSA-N 495.584 1.394 0 40 JDAB COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC 4972305 CXVSHWFUBVZVSW-QGCCSLPGSA-N 476.434 1.095 0 40 JDAB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(C)C)C(=O)O 6135099 ZZHGKGQIPZGFLE-OKTZZBHKSA-N 486.562 1.139 0 40 JDAB biogenic,in-vitro C[C@@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 8667667 YNVTZZNLJJUPIQ-CQSZACIVSA-N 473.507 1.493 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O 8789971 GUDKVGOOQSWBLK-VTFQISJVSA-N 473.566 1.434 0 40 JDAB biogenic CCCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)OC)ccc1Br 9348995 VKJFBFHCQWCMCH-UHFFFAOYSA-N 466.310 1.024 0 40 JDAB CC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21 10221032 SQWVMMMYXHOVTO-UHFFFAOYSA-N 472.567 1.567 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2 12414965 XNOPQZMGATTWAA-UHFFFAOYSA-N 451.482 1.418 0 40 JDAB 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CC(=O)N[C@@H]1[C@@H](Oc2ccc(Cl)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8767353 WYEQTOCFACZKOK-OMZCGLGVSA-N 457.863 1.375 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(=O)Nc3ncc(C)s3)C2)cc1 8990201 HNGNEXKHXXHARZ-CQSZACIVSA-N 452.558 1.616 0 40 JDAB O=C(NC1CC1)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9057876 ZZAXIFZBRVQHPO-UHFFFAOYSA-N 465.553 1.401 0 40 JDAB CN(C)C(=O)CN1C(=S)N(c2ccc(Br)cc2F)[C@H]2CS(=O)(=O)C[C@H]21 9418667 XTFMPBAXXIUEQY-OLZOCXBDSA-N 450.355 1.249 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCc1ccccc1 9577704 VKOKYBRPXDYXRY-HXUWFJFHSA-N 463.531 1.346 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nc2n1 9583677 ZPQHLJRZVXKGQE-MDWZMJQESA-N 472.596 1.978 0 40 JDAB COc1cccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1 9587989 VYEKOZOFGUPALV-AWEZNQCLSA-N 459.549 1.790 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 9633930 KCUFGYBBZWRMFV-UHFFFAOYSA-N 474.944 1.512 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(CS(N)(=O)=O)cc1 10706521 PZLOXZVACIPWJF-SFHVURJKSA-N 474.004 1.748 0 40 JDAB CC[C@@]1(C)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O 12898986 ODYFBQUWHPQIHR-JOCHJYFZSA-N 462.572 1.718 0 40 JDAB O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12927543 ZYABIVGLRIOWOH-UHFFFAOYSA-N 473.523 1.166 0 40 JDAB CCOC(=O)N1CCN([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 13055820 OVEZXYQKANDLAG-QGZVFWFLSA-N 452.577 1.962 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13116181 XOHPSJYKOPNQRF-BGYRXZFFSA-N 472.501 1.855 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1C 14016281 DDIRJMJMHZOQHP-INIZCTEOSA-N 453.586 1.551 0 40 JDAB O=C([C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 14750327 IFOVECMUMGIVEY-SJORKVTESA-N 491.591 1.656 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 15957268 NUERXJZXHJNGLO-XITLKHQFSA-N 452.898 1.839 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 20031390 YSNTVJKYXLJKJA-HNNXBMFYSA-N 469.585 1.237 0 40 JDAB O=C(CN1CCN(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1)Nc1ccc(OC(F)(F)F)cc1 20639570 VODDBNJPGJCECL-UHFFFAOYSA-N 497.474 1.832 0 40 JDAB COc1cc2ncn(CC(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OC 20730894 XEKGUSKQYUJMKI-UHFFFAOYSA-N 499.955 1.532 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C[C@H]3CCS(=O)(=O)C3)o1)CC2 21625475 OVEPTPRNVFQDMP-CYBMUJFWSA-N 467.569 1.741 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)N3CCN(CCOc4ccccc4)CC3)n2N)cc1 22743189 PLVHTDWGDDQHSS-UHFFFAOYSA-N 468.583 1.983 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CCC(=O)NC(=O)NCc2ccccc2)C1=O 23074330 SDBZBKHNQJSXME-QHCPKHFHSA-N 452.467 1.641 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cnc4ccc(C)cn4c3=O)CC2)c1 23082417 NPWSVQURYCDQFJ-UHFFFAOYSA-N 472.523 1.167 0 40 JDAB COc1ccc(CN(C)C(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(OC)c1 23494857 WLZUZOXKEVBMPU-UHFFFAOYSA-N 478.567 1.934 0 40 JDAB CC(=O)N1CCc2cc(C(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)ccc21 24111960 IYNXDRDTKOZLTL-UHFFFAOYSA-N 470.551 1.734 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 24602223 NWFKGKUADXYBKN-NRFANRHFSA-N 491.635 1.765 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1 30858168 WLZRMBZTQKMMBW-UHFFFAOYSA-N 490.567 1.529 0 40 JDAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)CC1 36379673 VLEOVIZONRKDLH-UHFFFAOYSA-N 462.597 1.914 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 38756107 DKLFCJKOKMDMLV-UHFFFAOYSA-N 466.535 1.844 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCOCC1 57318526 FFWQGPPWMJFGMG-UHFFFAOYSA-N 476.555 1.005 0 40 JDAB CCCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1 71771978 AGIANDPHHZYCGB-UHFFFAOYSA-N 497.021 1.592 0 40 JDAB O=C(NCCN1CCOCC1)[C@H]1C[C@@]2(CO1)CN(C(=O)c1ccc(F)cc1)c1ccccc12 96143971 WURAKAULSFSEHZ-RDGATRHJSA-N 453.514 1.961 0 40 JDAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 102129513 LFUBJYKXFRMAJT-WBAXXEDZSA-N 477.539 1.148 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222853704 FDSMJENYOVAPMI-INIZCTEOSA-N 491.566 1.396 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224236016 IZYQQIBAPUPHMO-UHFFFAOYSA-N 469.585 1.061 0 40 JDAB O=S(=O)(Cc1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224464296 SYMXMCQQOFJCJR-UHFFFAOYSA-N 458.533 1.345 0 40 JDAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)N1CCOCC1 224560493 SGZPZCJEYFWHAR-UHFFFAOYSA-N 489.594 1.478 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 245284394 RLWPIYAZFZZMRN-XLMAVXFVSA-N 468.572 1.999 0 40 JDAB CN(C)c1ncc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cn1 257315934 VDJFUGMMDDHCSZ-UWJYYQICSA-N 471.533 1.840 0 40 JDAB COCCNC(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)N[C@H]2CCN(c3ccccn3)C2)cc1 1671711803 FTLPXXXAXDXLKR-APWZRJJASA-N 455.515 1.790 0 40 JDAB Cc1ccc(C(=O)c2ccc(CC(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1 598289 TYIRBZOAKBEYEJ-UHFFFAOYSA-N 463.494 1.098 0 40 JDAB investigational CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(N)=O)N(NC(=O)c3cccc(F)c3)C2=S)cc1 2192837 HJXZIFZYUGQBGN-MRXNPFEDSA-N 458.471 1.525 0 40 JDAB O=C(CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1 2498511 ZDJYRFMZJIEMPW-UHFFFAOYSA-N 471.473 1.519 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCC2=CCCCC2)ccc1F 3027829 RLUYTGBNHSGJPD-HXUWFJFHSA-N 467.563 1.994 0 40 JDAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 4101604 ZQYXEANUCWAXDL-UHFFFAOYSA-N 467.573 1.185 0 40 JDAB O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CC[C@H](NC(=O)N3CCOCC3)[C@@H]12 8297847 SFHJYUHUGBWUTD-RXVVDRJESA-N 464.478 1.659 0 40 JDAB biogenic,in-vitro CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@H]23)c1 8636538 LWNVXCQFJHVUOR-VNTMZGSJSA-N 457.535 1.871 0 40 JDAB biogenic,in-vitro C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)C2=O 8966236 LPWYHLKMTQALAN-YJYMSZOUSA-N 489.019 1.735 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1cccnc1)c1cccs1 8993536 FPLSMOIUOABSLM-KRWDZBQOSA-N 451.386 1.181 0 40 JDAB CN(C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1 9097101 BPHYWKDQGBXVSF-UHFFFAOYSA-N 452.573 1.974 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9441119 OVHZRGRKOZXIOT-ZDUSSCGKSA-N 477.495 1.265 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1 9666402 IHCITYMUMCICRL-HOTGVXAUSA-N 454.545 1.377 0 40 JDAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 9781806 NVYAVXPIRJJVPS-XMMPIXPASA-N 461.478 1.501 0 40 JDAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9798363 UEGQDSLVPSXXLB-UHFFFAOYSA-N 462.576 1.256 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)CC1 9950263 RREHTMOHDVVPOP-UHFFFAOYSA-N 459.524 1.953 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 10127357 IZKJEIBYWZIIJU-JTQLQIEISA-N 462.347 1.402 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)n(C)c1=O 10219582 LIFISYRTVQEHEK-CVEARBPZSA-N 484.553 1.832 0 40 JDAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2cc(Br)cc(OC)c2oc1=O 11565748 BAKOBVSMHYGKLE-LBPRGKRZSA-N 453.245 1.068 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 12374413 XAKHFVDESIBMDP-OAQYLSRUSA-N 477.970 1.869 0 40 JDAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1 12715197 CPUBEXTWJZQXQN-SWLSCSKDSA-N 461.544 1.553 0 40 JDAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1 12794469 CEEUMXFLTMNTCK-NRFANRHFSA-N 453.495 1.643 0 40 JDAB CCN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12872612 GICVTJHHQCMLEB-UHFFFAOYSA-N 462.506 1.795 0 40 JDAB COc1ccc(OCCN(C)C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 13028389 QPFXZGRTPUCQOB-UHFFFAOYSA-N 489.594 1.846 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 13113095 DQYNPOADROTWJG-JOCHJYFZSA-N 456.524 1.973 0 40 JDAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2 16689714 PZXRZXRZVXBSMV-INIZCTEOSA-N 479.580 1.843 0 40 JDAB CCCN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)[C@H]1CCS(=O)(=O)C1 20815647 ROVHWZAMDHOMCS-KRWDZBQOSA-N 471.645 1.967 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1CCc1cccs1 23840564 APVVWSUTGPIFFI-UHFFFAOYSA-N 496.998 1.699 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)C1=O 23865270 GRWLXCKCWYMBLV-RPBOFIJWSA-N 475.505 1.354 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1cccc2cn[nH]c12 24597329 LNPOTGRIXJCCPT-UHFFFAOYSA-N 491.957 1.948 0 40 JDAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(C)c(CC(N)=O)s2)cc1S(=O)(=O)N1CCOCC1 24902029 WKMFYYDQKPMPNW-CQSZACIVSA-N 498.652 1.928 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1nnc(COc2ccccc2)n1 32768962 YWSLLDFSKAEANZ-QGZVFWFLSA-N 473.559 1.084 0 40 JDAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)cnc32)c1 40478116 NXUIPDQQUNSBLJ-UHFFFAOYSA-N 478.509 1.421 0 40 JDAB COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1 100233546 PVGNDPBTWWLNIV-JFHULYJISA-N 489.488 1.636 0 40 JDAB O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 253616429 JXIKYYSIYCILNG-BFMVXSJESA-N 472.277 1.715 0 40 JDAB CC(=O)NC1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)C2)CC1 257210657 BVPKUZLVXQMPCB-SANMLTNESA-N 472.630 1.615 0 40 JDAB CCn1c(=O)oc2cc(NC(=O)CN3CCN(C)[C@@H](c4cccc(C(=O)NC)c4)C3)ccc21 257222227 DSLSERNAGTYGDN-HXUWFJFHSA-N 451.527 1.901 0 40 JDAB COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409005683 JNSAFFAFRVFPHU-UHFFFAOYSA-N 491.566 1.632 0 40 JDAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC 409125123 CDPDUQZGLKZOEF-OQLLNIDSSA-N 484.914 1.796 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1NC(C)=O 575425898 IPJJPSJYWXHUST-MRXNPFEDSA-N 481.552 1.371 0 40 JDAB Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)c3ccnn3C)CCO2)ccc1Cl 585287432 WOSXTDUQSUKDDQ-XMMPIXPASA-N 490.004 1.836 0 40 JDAB CC(C)OCc1nc([C@H](C)NS(=O)(=O)c2ccccc2S(=O)(=O)N2CCCC2)no1 1561624239 CAZYVYVVIWAWGP-AWEZNQCLSA-N 458.562 1.819 0 40 JDAB CCn1ccnc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc2cccc1c2 2037972553 AUHMENVOTBKZOW-LUGTWXOSSA-N 463.575 1.323 0 40 JDAB CCCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nc2c1c(=O)n(C)c(=O)n2C 880862 IZTTWFPVAUJDPU-UHFFFAOYSA-N 459.528 1.751 0 40 JDAB Cc1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)n(C)n1 2782755 FMFBTRUGXDXQGH-NHYWBVRUSA-N 466.570 1.033 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1 3418288 DOSVXIZZKMBKRV-IBGZPJMESA-N 451.570 1.236 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCOCCOCCOCCOCC2)C(C)C)cc1 4178384 LXJUPBPZRAEDNZ-OAQYLSRUSA-N 472.604 1.207 0 40 JDAB COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1 6973588 BJDUFEHXMQRRIP-UHFFFAOYSA-N 499.549 1.813 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1OC 8426434 KVJOOKRYMHIXKL-KEBMYNNESA-N 482.562 1.857 0 40 JDAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9222808 MKICPTKEMZRJDZ-OAQYLSRUSA-N 472.542 1.887 0 40 JDAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9223390 NDZXHCUTCCPCCV-SOFGYWHQSA-N 460.556 1.745 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9316127 AANFHVVHMGVXCE-UHFFFAOYSA-N 497.664 1.998 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(OC)c(C)c2)c1 9577505 ROEXYMAZQOWYBJ-NRFANRHFSA-N 491.566 1.182 0 40 JDAB COc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2ccccc2)cc1 9725677 QOTLHEBDMJKDON-UHFFFAOYSA-N 478.534 1.898 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccc(OC)cc1OC 10157508 GKJVUANUJTYANU-WOJBJXKFSA-N 484.509 1.461 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 12550299 VFZFGGNEHORHIY-NRFANRHFSA-N 476.599 1.933 0 40 JDAB COc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1S(=O)(=O)N1CCOCC1 12677276 MULOHQARPQATBQ-UHFFFAOYSA-N 482.588 1.549 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 15956631 HAZDICSIAPABTK-LBGIPMNZSA-N 469.925 1.958 0 40 JDAB biogenic CSCC[C@@H](NC(=O)NCCCCCCNC(=O)N[C@H](CCSC)C(=O)O)C(=O)O 16248626 FFMYTOQKCBJFEK-ZIAGYGMSSA-N 466.626 1.558 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1C 20031927 RVYQSIUGSKFDQY-QGZVFWFLSA-N 481.596 1.368 0 40 JDAB CC[C@@H](C)N(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1 22122647 JJIGVPFUISSPBI-ZIAGYGMSSA-N 471.580 1.616 0 40 JDAB O=C(CN1CCCc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 25045699 LCZIIMJQPHLSFE-UHFFFAOYSA-N 457.552 1.744 0 40 JDAB CC(=O)c1ccc(N2CCN(CC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)CC2)cc1 27346690 SLIQASLPNXDTDZ-MRXNPFEDSA-N 456.568 1.636 0 40 JDAB CC[C@H](C)NC(=O)CN1CCN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1 29453394 DCCJHZLOOJLFDG-INIZCTEOSA-N 459.616 1.786 0 40 JDAB CNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c3s2)C1 33141081 BCEXSZVJFFGGGD-LLVKDONJSA-N 462.482 1.732 0 40 JDAB Cc1ccc(-c2cc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325721 VJUQNKNRKCPLQC-QZTJIDSGSA-N 465.597 1.786 0 40 JDAB Cc1cc(=O)c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)nn1-c1cccc(C(F)(F)F)c1 35349075 PDDYQVUMJJOPTP-UHFFFAOYSA-N 477.487 1.940 0 40 JDAB O=S(=O)(c1ccccc1Cl)N1CCN(c2nc(N3CCOCC3)nc(-n3ccnc3)n2)CC1 36705753 SQNWDWJGISBROS-UHFFFAOYSA-N 490.977 1.058 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(OC)cc2)CC(=O)N3)CC1 38828206 HRGXQPMOTPAMGJ-MRXNPFEDSA-N 469.498 1.623 0 40 JDAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223330302 WUNURHFTRVUXAY-QFIPXVFZSA-N 461.584 1.801 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 224301189 BILLFDIWEVXMGD-UHFFFAOYSA-N 470.569 1.846 0 40 JDAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)s1 225597482 VQRKBKPFMKDYHX-UHFFFAOYSA-N 488.569 1.085 0 40 JDAB CCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 226046367 VQSZOKWOQCGSFS-UHFFFAOYSA-N 457.618 1.192 0 40 JDAB CC(=O)N1CCN([C@@H]2CCCC[C@@H](NC(=O)c3cccc(Br)c3O)[C@H]2O)CC1 257203551 AQPIOQRCFWUVLV-ZHALLVOQSA-N 454.365 1.721 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)O2 260941295 SINLAIPTXBQNRF-KUHUBIRLSA-N 452.554 1.803 0 40 JDAB COC(=O)c1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 585262640 MCAJYJAUSVNRCF-ZDUSSCGKSA-N 464.529 1.564 0 40 JDAB CNc1cc(N2CCC[C@](O)(CNCc3ccc(OCCCN(C)C)c(OC)c3)C2)ncn1 585272470 LSWDDVKMFYGHKL-DEOSSOPVSA-N 458.607 1.979 0 40 JDAB Cn1c(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cccc1=O 1565556368 SABNRBFXQIEJPG-LVXARBLLSA-N 458.518 1.818 0 40 JDAB O=C(N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 4552272 QHPSWBYUIKSQHA-PMACEKPBSA-N 452.467 1.765 0 40 JDAB CCOc1ccc(NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1 8387031 UHXGPWFXJFJKPE-VAMGGRTRSA-N 453.444 1.382 0 40 JDAB CC(C)(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 8670943 VULISQAVWOGVOF-UHFFFAOYSA-N 467.588 1.769 0 40 JDAB O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccco1 9097294 OKQGZBWQOKQWEO-UHFFFAOYSA-N 480.568 1.264 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)NCc3ccncc3)C2)cc1 9340891 ZWYCJTLUYWPQFV-WMZOPIPTSA-N 460.556 1.312 0 40 JDAB COCCNC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 9645907 MXUWDTZCDZXVTF-UHFFFAOYSA-N 485.198 1.874 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)NC(=O)N[C@@H]1C 9646704 BTEUZLGFOQIYAK-JFUMZLFPSA-N 459.524 1.639 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)c1 11149449 NPDZHRROSOYOTE-UHFFFAOYSA-N 486.934 1.973 0 40 JDAB O=C(CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2)N1CCN(c2ccccc2F)CC1 12414975 SWYYZYFDNDRDTQ-UHFFFAOYSA-N 466.516 1.091 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 12467169 LNSDOBPKIVEIOA-LJQANCHMSA-N 483.550 1.989 0 40 JDAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12567936 QODLOTFYBXTQOU-FQEVSTJZSA-N 486.550 1.199 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1 13692103 QNWVIMDBUDFHHX-OAQYLSRUSA-N 469.973 1.818 0 40 JDAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16009695 CPDZJNFKRQNLFI-RPWDQDSNSA-N 473.316 1.789 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(CN3CCOCC3)cc2)c(=O)[nH]c1=O 18081725 QPBLABBQKLSRAG-UHFFFAOYSA-N 493.564 1.444 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1OC 18130136 PLOKHYLFFCQLRX-UHFFFAOYSA-N 494.566 1.805 0 40 JDAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCCOc1ccc(S(N)(=O)=O)cc1 19357269 QYSCFDONUKJCMP-IURSYISVSA-N 482.580 1.871 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2F)CC(=O)N3)CC1 19821427 MOUJVWLYTDLHGN-ZDUSSCGKSA-N 457.462 1.753 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20030586 FIOPMUQQDNKXBV-UHFFFAOYSA-N 473.576 1.841 0 40 JDAB C[C@@H](OC(=O)CN1CSCC1=O)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 21464698 HIQYWLZWXYQVTL-CYBMUJFWSA-N 490.003 1.918 0 40 JDAB COc1ccc2cnn(-c3nc4c(c(=O)n(C)c(=O)n4C)n3CCc3ccccc3)c(=O)c2c1OC 32937934 SULCVXKLHJIDRL-UHFFFAOYSA-N 488.504 1.393 0 40 JDAB CC1=NN(CCN2CCN(c3ccccc3F)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 56979792 HATZZQYKMAFUMN-MRXNPFEDSA-N 468.537 1.152 0 40 JDAB CN(C)C(=O)CN1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 95357433 CZXMQIZDVYFBNM-UHFFFAOYSA-N 458.584 1.758 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)NCc3ccccc3)CC2)cc1 95471273 XVRASCRTVUJLQT-QGZVFWFLSA-N 486.594 1.867 0 40 JDAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCC(=O)Nc4ccc(-n5cncn5)cc4)c3)cc21 95945833 SSDJSEGSWXDMFZ-UHFFFAOYSA-N 468.477 1.878 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 101812721 GMIFMFXGNBFGFP-ROUUACIJSA-N 452.529 1.424 0 40 JDAB COc1ccccc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 102988116 VDYMKKMRUPVTMC-GOSISDBHSA-N 463.943 1.987 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@@H](C)CCC[C@H]1C 108875141 YOQSNHYWVYTGNP-XHSDSOJGSA-N 454.545 1.847 0 40 JDAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O 214631683 ZRWUZZHKRQBLBW-RIYZIHGNSA-N 485.312 1.808 0 40 JDAB Cc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 224287369 JONUYSHIAVVYMO-UHFFFAOYSA-N 495.623 1.741 0 40 JDAB Cc1ccc2[nH]c(CCC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)nc2c1 257218179 DCDYYZOAQXCQFA-DJKDLEHESA-N 464.530 1.111 0 40 JDAB CCn1c(CCCC(=O)N2C[C@@H](O)C[C@@](C)(O)[C@H](n3cnc4c(N)ncnc43)C2)nc2ccccc21 257315149 VACWRXXUQCQJOC-IRYIGKPUSA-N 492.584 1.686 0 40 JDAB O=C(CN(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)CN(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 575421949 JNXPAHRCGRXYOE-FGZHOGPDSA-N 476.620 1.943 0 40 JDAB COc1ccc2cc(C(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)sc(=O)c2c1OC 1565524409 GSFOBFSNDUEYHA-UHFFFAOYSA-N 481.596 1.767 0 40 JDAB CCn1c(CN2C[C@H](C(N)=O)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8778806 ZLJZNHCLCGQTFJ-OAQYLSRUSA-N 485.566 1.330 0 40 JDAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1N1CCOCC1 8898902 DATUGZJUBUVBFN-UHFFFAOYSA-N 488.610 1.615 0 40 JDAB Cc1ccc(N(CC(=O)N[C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9316803 LULIGOSIVAGPHF-INIZCTEOSA-N 480.564 1.265 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCc1ccccc1Cl 9577711 FTYHYPIDOKUWGA-LJQANCHMSA-N 483.949 1.957 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@H]1c1cccn1C 9683679 HRQVFPRTEFAOLV-FQEVSTJZSA-N 462.572 1.830 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCNC1=NS(=O)(=O)c2ccccc21 10707678 OCQFGVVGPYKDMA-UHFFFAOYSA-N 478.596 1.259 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(C)=O)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11666940 MZXXWNWABKHVLS-WIYBCGNWSA-N 482.438 1.057 0 40 JDAB COc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12537079 QFMTWPMLPHNQDT-NRFANRHFSA-N 495.561 1.879 0 40 JDAB NC(=O)[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2O1 12596526 QAUOIWXGEKOLSZ-QHCPKHFHSA-N 498.605 1.151 0 40 JDAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 12638955 AZMCGVZAZQXOKC-JKSUJKDBSA-N 479.530 1.900 0 40 JDAB O=C(Cn1cnc2sccc2c1=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 13121212 PYPIYVCCNWFWTN-UHFFFAOYSA-N 491.595 1.097 0 40 JDAB Cc1ccc(N([C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)cc1 13673306 DIPHAHACDKEABR-IBGZPJMESA-N 479.624 1.991 0 40 JDAB O=c1c(Cl)c(N2CCN(Cn3nc4n(c3=O)CCCCC4)CC2)cnn1-c1ccccc1 14017374 KZALCEWJFKKUFX-UHFFFAOYSA-N 455.950 1.750 0 40 JDAB COc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1OC 14139687 SZJLQVDDCWBLJV-UHFFFAOYSA-N 468.554 1.833 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 14162971 CXZDIJCAYIKMRP-GOSISDBHSA-N 494.639 1.216 0 40 JDAB Cc1cc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c2c(C)nn(C)c2n1 14167200 FTWAXYOLVCCTOO-UHFFFAOYSA-N 457.556 1.677 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2cccc(S(=O)(=O)N3CCCC[C@H]3C)c2)c(=O)[nH]c1=O 14655883 XQRBCIYQBFJMPB-OAHLLOKOSA-N 477.587 1.759 0 40 JDAB COCCN(CCOC)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 15910794 ZDXTWRUTDWNQQG-UHFFFAOYSA-N 486.587 1.538 0 40 JDAB CCN(c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O 19937790 OUXWNYSFXNPLKZ-UHFFFAOYSA-N 475.567 1.924 0 40 JDAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)NCc1ccc2c(c1)OCO2 22250291 SFYMCZLBIUFXFR-UHFFFAOYSA-N 468.915 1.785 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(Cc3cccs3)CC2)cc1S(=O)(=O)N1CCOCC1 22796872 COCHLQOUHCBMKA-UHFFFAOYSA-N 478.640 1.834 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCN(Cc2ccncc2)CC1 23866159 RKVYHYJYAXSBPA-UHFFFAOYSA-N 486.594 1.598 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 27234338 WKXCBHRGKAQTPB-UHFFFAOYSA-N 479.624 1.761 0 40 JDAB CCCn1c(N2CCN(C(=O)COc3ccc(OCC)cc3)CC2)nc2c(C)nn(C)c2c1=O 28559177 ZSYDQFRKKYVKCD-UHFFFAOYSA-N 468.558 1.975 0 40 JDAB CCN1CCN(c2ccc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2C)CC1 32837432 HSRYYLIBTFZFEU-SFHVURJKSA-N 461.588 1.241 0 40 JDAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccccc2)n(-c2ccccc2)c1=S 35590870 OPAVXZAAPPZDMP-UNJWAJPSSA-N 456.524 1.186 0 40 JDAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36447700 MWAGHCXCQHZSIB-KRWDZBQOSA-N 468.579 1.855 0 40 JDAB CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 38139804 CBBMPSOESPMWIC-FSXYDXKDSA-N 468.631 1.965 0 40 JDAB biogenic,in-vitro COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318424 SMCLCZOXQQUBIP-XMMPIXPASA-N 476.533 1.690 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 100776529 ZIAIJGKAYMWSLZ-UJHHCITNSA-N 484.594 1.293 0 40 JDAB Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]1C2 100817904 NICZYMKKWKYGHT-GSCSAEFASA-N 460.870 1.109 0 40 JDAB NC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 257290874 QERLBRDEZKDJAG-JOCHJYFZSA-N 471.989 1.787 0 40 JDAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)c(Br)c1O 408589760 FJNPGBOOKYHPQD-QHHAFSJGSA-N 450.039 1.903 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1OC 408661433 VUTFVUVPDSENHX-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB COc1cc(CNC[C@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCOCC1 585273032 OTARIHRDIOHSLN-XMMPIXPASA-N 457.575 1.317 0 40 JDAB O=C(Cn1ccnc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578211 RBTCEXAHKKCLCE-BJKOFHAPSA-N 498.624 1.833 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2coc3cc(C)ccc23)CCCCOC[C@H](O)[C@@H]1O 643584800 KIFNUJOTDJGRKP-GVUKDKGQSA-N 490.597 1.898 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3322596 GFFUQJBUUZWAOR-KRWDZBQOSA-N 486.550 1.642 0 40 JDAB C[C@@H](OC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1 3342992 XOALPWPRBHICKE-CXAGYDPISA-N 485.356 1.336 0 40 JDAB COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 3623060 DRHJZUDLNQWXNR-FQEVSTJZSA-N 478.358 1.813 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(=O)c2c(C)cc(C)cc2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4744217 VXVBBGGBDYMQJH-MMIGAADJSA-N 494.493 1.852 0 40 JDAB CSC(SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 5063478 UABSRBUALLPLOK-NCOADZHNSA-N 468.546 1.328 0 40 JDAB CCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc2c1=O 8855793 AJFRNCPLEQFCHQ-UHFFFAOYSA-N 498.561 1.724 0 40 JDAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@]12C(=O)N(C)c1ccccc12 9189928 MGASOEJWTGJDHH-VWLOTQADSA-N 458.474 1.598 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 11904195 JFTGGXCDQGYEAZ-UHFFFAOYSA-N 499.998 1.926 0 40 JDAB COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(c4ccccc4OC)CC3)[C@H]2O)cc1 12483923 FDXZQAWLFDOQQU-ZSXJVMONSA-N 484.553 1.501 0 40 JDAB biogenic,in-vitro CCN(C(=O)[C@H](C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 12746603 XJFVITPLUPJXSL-HNAYVOBHSA-N 468.547 1.645 0 40 JDAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12975869 OPLWEJYPYDRDHX-IBGZPJMESA-N 469.519 1.193 0 40 JDAB O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13038253 BVPFFUFIDYKCHF-QGZVFWFLSA-N 477.583 1.472 0 40 JDAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13501877 HADALTXZKLKVJR-FQEVSTJZSA-N 478.571 1.849 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13501878 HADALTXZKLKVJR-HXUWFJFHSA-N 478.571 1.849 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@@H](C)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 16024680 DGURENURTFDDPW-IAMUGJQJSA-N 499.951 1.701 0 40 JDAB COCCCn1cc(C(=O)N2CCN(CC(=O)NC(C)C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839180 JQORNOBTYSERET-UHFFFAOYSA-N 494.596 1.458 0 40 JDAB CCCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CCOC)CC1 19973372 MLIZTMPVLAQKJN-HXUWFJFHSA-N 455.519 1.007 0 40 JDAB CN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(F)cc2)CC1 20080993 BPNBLBQOAKHLSM-JOCHJYFZSA-N 477.500 1.768 0 40 JDAB COc1ccc(CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 22030481 HKOXMTZHPXALGD-UHFFFAOYSA-N 466.494 1.315 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc(-c3ccc(C)cc3)n[nH]2)c(=O)[nH]c1=O 23078107 PMXJOGBJRDYRLB-UHFFFAOYSA-N 487.586 1.784 0 40 JDAB NC(=O)CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1C1CC1 23365263 OHFMDHOFORIFCK-UHFFFAOYSA-N 456.450 1.295 0 40 JDAB CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 25139865 FAILHCROPVIOQL-QFIPXVFZSA-N 478.659 1.938 0 40 JDAB COCCNS(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)ccc1OC 32829963 UGULTLWGKGGCSO-UHFFFAOYSA-N 481.914 1.638 0 40 JDAB COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C 32926242 AFTHGQONGQMDHM-HNNXBMFYSA-N 482.536 1.420 0 40 JDAB COCC(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)no2)CC1 36351130 CVDYFFPMKLDDOP-UHFFFAOYSA-N 463.560 1.025 0 40 JDAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(c3ncccn3)CC2)cc1 57681204 CJQIXYPMXTXDQA-LJQANCHMSA-N 456.576 1.722 0 40 JDAB COc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2=O)cc1OC 101665589 YXKSJCOVSUQACO-QGZVFWFLSA-N 495.504 1.620 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c2)CC1 102250868 PJIAIEOHOBNMDX-XGHQBKJUSA-N 479.599 1.637 0 40 JDAB COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(N)(=O)=O 226044616 KEYQPSXKKHETHW-UHFFFAOYSA-N 467.569 1.100 0 40 JDAB CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC 408595213 VZSVITQPFXBJSW-LFYBBSHMSA-N 471.260 1.767 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@](O)(COc3cc(C)cc(C)c3)C2)CC1 585288107 WIHOAGYABIZIIN-VWLOTQADSA-N 477.602 1.561 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3CCS(=O)(=O)C3)[C@H]21 604418806 HEMHDOWLWILVHE-FPTDNZKUSA-N 499.545 1.370 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 2688769 YGRPAVOOXYBWFD-HZPDHXFCSA-N 452.558 1.281 0 40 JDAB CCn1nccc1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12 2730712 QTGSGHXAKGMFDA-NHYWBVRUSA-N 466.570 1.207 0 40 JDAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc2c(c1)OCO2 3313403 NBSKDDQGPIHIRB-UHFFFAOYSA-N 480.470 1.049 0 40 JDAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccco2)c1 4034899 FQOXUWQMXNWMFV-UHFFFAOYSA-N 466.523 1.853 0 40 JDAB CCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C 6546889 OVRUIXQNIAAVBF-ZWKOTPCHSA-N 497.614 1.745 0 40 JDAB biogenic CC(C)C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789353 ZLEALXAMZLVLPX-UAVUOLJFSA-N 483.525 1.063 0 40 JDAB biogenic CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 9127888 ABLQBMCJOUAZRS-UHFFFAOYSA-N 491.566 1.145 0 40 JDAB COc1cc(NC(=O)c2ccccc2)c(C(=O)OCC(=O)NCC(=O)NC(C)C)cc1OC 9154389 OSRJQMFQCRDVLT-UHFFFAOYSA-N 457.483 1.754 0 40 JDAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c1C 9591400 CTLMNXPJVYMLOI-GOSISDBHSA-N 491.548 1.759 0 40 JDAB Cn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](CO)NC(=O)c1ccccc1 9594224 OUHFRSYMQIGFBT-MRXNPFEDSA-N 455.496 1.708 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1 9662613 CWDNIRFUAXYJRW-HNNXBMFYSA-N 457.508 1.639 0 40 JDAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9711735 WDXRQOJAQJJXJN-AWEZNQCLSA-N 458.496 1.768 0 40 JDAB CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 9715421 RLVLWWQZDKQYGT-NRFANRHFSA-N 485.560 1.212 0 40 JDAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9983507 DGJYQWUQYUXBNE-UHFFFAOYSA-N 490.586 1.347 0 40 JDAB Nc1cc(N)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1 12540533 ZRONVHAUXDMDFK-UHFFFAOYSA-N 458.953 1.046 0 40 JDAB O=S(=O)(Nc1ccccc1-c1nnnn1C1CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12788163 JQZRKIBJLFXQLF-UHFFFAOYSA-N 490.567 1.497 0 40 JDAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12811753 UPSYBBPLLZJUAT-LJQANCHMSA-N 475.640 1.627 0 40 JDAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc3c(c2)OCO3)no1 13505904 CLXWBWFYVAASHC-INIZCTEOSA-N 458.471 1.759 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1OC 20031723 MRSHWDOPVDUAHS-UHFFFAOYSA-N 497.595 1.068 0 40 JDAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2)C1 20503845 JFNGTVIJYVMREN-USWKJHDZSA-N 482.650 1.956 0 40 JDAB biogenic,in-vitro O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCC(=O)Nc1ccc(F)c(F)c1 21582359 OJBFHYCFRCPXFC-FQEVSTJZSA-N 474.464 1.004 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 25884999 WXOISQCJYYTHFB-UHFFFAOYSA-N 476.599 1.898 0 40 JDAB CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 26690424 NKDFYOWSKOHCCO-LGZLFBBYSA-N 480.642 1.854 0 40 JDAB biogenic Nc1cc(N)nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 32956345 FFMHSCJCYPNQHM-UHFFFAOYSA-N 458.953 1.046 0 40 JDAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1S(=O)(=O)N(C)C 34891233 RMUQADCLSXRQPZ-UHFFFAOYSA-N 496.611 1.134 0 40 JDAB O=C(Cn1c(=O)oc2ccccc21)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 38634373 ATBIYELPECEQFS-UHFFFAOYSA-N 463.537 1.696 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 44845150 NCEYMRQOVYZJCT-UHFFFAOYSA-N 467.525 1.165 0 40 JDAB CC(C)(C)NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)CC1 49522767 RZVBUNBJXWKWMN-UHFFFAOYSA-N 493.630 1.674 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CC(=O)C(C)(C)C)n(C)c1=O 56966693 DPOFOUUUIWEQRF-UHFFFAOYSA-N 452.559 1.371 0 40 JDAB C[C@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C(=O)N1CCC(C(N)=O)CC1 72406295 HTUVVULLGIPTAY-ZDUSSCGKSA-N 456.374 1.937 0 40 JDAB COC(=O)[C@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 97976085 KWNIVSQDHXVNAL-IIEKFROSSA-N 478.665 1.043 0 40 JDAB O=C1Cc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ccc2N1 102845191 OIKJKRMAUBIGJY-UHFFFAOYSA-N 489.497 1.895 0 40 JDAB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C[C@H]5OC(C)(C)OC[C@]54[C@H]3[C@H](O)C[C@]12C 119161571 OGGZMHPAAAAXHP-QAOXGNLTSA-N 466.571 1.720 0 40 JDAB C[C@@H](C(=O)NCCCO)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222733867 GDGXLVCRMMWGDA-IBGZPJMESA-N 487.622 1.976 0 40 JDAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 223877007 CMFJRUOGFWAMSN-INIZCTEOSA-N 466.581 1.743 0 40 JDAB Cc1cc(S(N)(=O)=O)ccc1OCC(=O)N1CC[C@H](O)[C@@H](Oc2ccccc2F)CC1 257227692 FQMIONJHCCYTAC-PXNSSMCTSA-N 452.504 1.591 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)C[C@@]1(CCCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)CC1)O2 257296042 RAYMITUQTXQGRV-NRFANRHFSA-N 477.443 1.979 0 40 JDAB O=C(COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)NCc1ccccc1 408580862 RRJTWIBEFWJYIS-JOCHJYFZSA-N 494.592 1.573 0 40 JDAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(C)(=O)=O)cc1Cl 408616412 YVRCRPZZAFHSAS-UHFFFAOYSA-N 452.920 1.944 0 40 JDAB COCCNC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1C 408621539 LMFIGSUTQHFTKP-UHFFFAOYSA-N 475.567 1.606 0 40 JDAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1 408672694 ZLGHDQJAEPQNAO-ULBZPVTCSA-N 471.469 2.357 0 40 JDAB O=C(NCc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 409185694 OSXURTACSRXYPL-CXUHLZMHSA-N 479.345 1.917 0 40 JDAB COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524731130 KYGNWLZQQQFZOD-MRXNPFEDSA-N 476.482 1.037 0 40 JDAB biogenic CC[C@H](Cn1c(COc2ccccc2OC)nnc1N1CCN(c2cnn(C)c2)C(=O)C1)OC 1546015235 WRXQPWLZTIGLSF-GOSISDBHSA-N 469.546 1.877 0 40 JDAB COc1ccc([C@H](CC(=O)NC2CCC3(CC2)NC(=O)NC3=O)c2oc(C)cc(=O)c2O)cc1 1547138555 NCTPBXNQCDZTDF-XJBYLCIRSA-N 469.494 1.821 0 40 JDAB biogenic COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc(OC)c1 1365328 GLJMGKYZUNLULD-HNNXBMFYSA-N 472.527 1.719 0 40 JDAB COc1ccccc1NC(=O)[C@H](C)NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 2139709 DBSJOFBBECDESI-XZPHXHEHSA-N 450.488 1.535 0 40 JDAB biogenic COCCN(CCOC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)OC)cc2)C1 9090419 VPESCCDKKLVSPP-MRXNPFEDSA-N 457.549 1.387 0 40 JDAB O=C(c1ccc(Br)o1)N(CCS(=O)(=O)N1CCOCC1)Cc1cccnc1 9305735 KRRYYJVSGMZMFT-UHFFFAOYSA-N 458.334 1.742 0 40 JDAB COC(=O)c1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(C(=O)OC)cc3)CC2)cc1 9492288 KGGUXPMIYIAXJJ-UHFFFAOYSA-N 470.478 1.388 0 40 JDAB COc1cc(CN(C)CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCc1ccccc1 9683313 VCGZSTLZEYIRQZ-UHFFFAOYSA-N 452.511 1.569 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC(=O)N3)CC1 12407001 WCTSWVUYNQJHLB-ZDUSSCGKSA-N 478.431 1.555 0 40 JDAB Cc1ccc(NC(=O)[C@@H](C)N2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1 12529449 BQEKEEVXDHKTKH-OAHLLOKOSA-N 464.544 1.208 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c1C 12976764 XPORVHBXUAOKBD-OLZOCXBDSA-N 454.574 1.887 0 40 JDAB C[C@@H](C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 12985762 DYKMXVQUSDHXOP-JCGIZDLHSA-N 452.529 1.423 0 40 JDAB CCOC(=O)[C@H]1C(c2ccccc2O)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 13408090 KNYADTGOIGPKBV-HJUPKNEGSA-N 489.365 1.939 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 13573775 GEKOQHMRFTZDPZ-UGCAPWQASA-N 462.481 1.917 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 13692283 DFBRCOPARPPMKN-OAHLLOKOSA-N 497.570 1.658 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1 14245705 PPQXTIZIVKCXFX-QFIPXVFZSA-N 473.555 1.339 0 40 JDAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)Nc1cccc2nsnc12 19078237 PBWUKFYLILKGJW-GFCCVEGCSA-N 454.464 1.997 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 20007409 OLVUBRYOLHTPRW-OAQYLSRUSA-N 475.611 1.732 0 40 JDAB OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O 20465474 KFCFCGSFGRBASK-IVAOSVALSA-N 459.509 1.085 0 40 JDAB biogenic,in-vitro COCCOC(=O)c1c(NC(=O)Cn2cccc(C(F)(F)F)c2=O)sc(C(N)=O)c1C 22830159 GAEWFCSSTSRCSZ-UHFFFAOYSA-N 461.418 1.778 0 40 JDAB CCCn1c(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc2c(C)nn(C)c2c1=O 28557065 LQCOUMDJSXUJMI-UHFFFAOYSA-N 487.586 1.318 0 40 JDAB COc1ccc([C@@H]2C(N)=NS(=O)(=O)N2CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 32876565 DFFHCYQNKJWOPU-LJQANCHMSA-N 460.512 1.858 0 40 JDAB CCCn1nnnc1COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 32906243 OBVCCULFNAJHIU-AWEZNQCLSA-N 488.364 1.122 0 40 JDAB Cc1cc(N2CCN(CC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)nc(C(C)C)n1 36386848 KAXMYRJTPAEUKB-UHFFFAOYSA-N 457.579 1.562 0 40 JDAB Cc1cc(NC(=O)CN2CCN(CC(=O)Nc3cccc(CN4CCSCC4)c3)CC2)no1 58195697 JFRUVHFSGMPLLP-UHFFFAOYSA-N 472.615 1.727 0 40 JDAB COc1ccc(-c2nc(CCNC(=O)Cn3nc(-n4cccn4)ccc3=O)cs2)cc1OC 70637659 ZLKZDMNNWODCOT-UHFFFAOYSA-N 466.523 1.929 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(CCCc2nc(Cc3ccccc3)no2)CC1 103072984 FWJRJGDWOFMBIS-OYRHEFFESA-N 477.565 1.688 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224493773 GNPQPVLQWRWFOV-UHFFFAOYSA-N 474.532 1.213 0 40 JDAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)CC1 224576753 HKEXMAKWQWRBFH-UHFFFAOYSA-N 486.638 1.526 0 40 JDAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1 226012204 HWUKQQHWQWETCI-UHFFFAOYSA-N 458.544 1.365 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 260762104 GMTAIXLTRKUHLQ-QGZVFWFLSA-N 461.540 1.863 0 40 JDAB O=C(CCc1nc(O)c2c3c(sc2n1)CCC3)N1CCCN(CC(=O)N2CCCC2)CC1 515191191 PDMLJEPFVJLSIO-UHFFFAOYSA-N 457.600 1.975 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(C3CCCC3)C[C@H]21 1534613716 WTPQOLOTAWEGTD-XJUOHMSHSA-N 472.611 1.707 0 40 JDAB COc1cnc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)nc1 1565555823 QDKBBDPUSKZHMQ-SQJMNOBHSA-N 459.506 1.918 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1OC[C@@H](N)C(C)C)C(=O)O 2037879813 RAZSWTYBOQRRIL-RFHZUNJHSA-N 499.008 1.682 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c1C 3360231 JHPHHFZUSOYXQQ-UHFFFAOYSA-N 451.589 1.392 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8900769 XYDSDYSPVZMLAU-OAHLLOKOSA-N 460.581 1.777 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9222648 UBRMRGADHCJTRY-GOSISDBHSA-N 493.607 1.277 0 40 JDAB NC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9519660 GUVZPIISFBSZRR-UHFFFAOYSA-N 468.535 1.775 0 40 JDAB CN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9603244 WWVCJBJNLWERQP-UHFFFAOYSA-N 483.550 1.228 0 40 JDAB CCn1nnc2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 10855993 ZTBOMHWDODQGAG-HNNXBMFYSA-N 487.538 1.656 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 12757372 YCGDDGCQMHBSDP-VQIMIIECSA-N 465.572 1.898 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15967759 IXDSTUKBLMMVOC-HVXFUGBPSA-N 496.907 1.173 0 40 JDAB biogenic CCc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 16751772 MHPRNFHDSDHYQD-OAHLLOKOSA-N 471.988 1.925 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)NC(=O)NC1 18331524 BXWNLYKLKGVLAO-VIFPVBQESA-N 480.326 1.333 0 40 JDAB CCCCn1c(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n[nH]c1=O 21605205 ONTXCUCAFKHATG-HNNXBMFYSA-N 453.590 1.385 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cnn(C)c1C 22704398 UFEPAHNHWRPNSS-KHVWPYCOSA-N 468.535 1.467 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN3CCN(C)CC3)Oc3ccccc32)cc1 22829818 KDPBTKLFSPZYTO-QHCPKHFHSA-N 472.611 1.705 0 40 JDAB CN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2CCc2ccccc2)CC1 22930094 HEIIYOIKHAQDTI-DEOSSOPVSA-N 487.564 1.865 0 40 JDAB CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1 34014624 XYLIQTKEYHWYGG-XUNGLMTJSA-N 478.525 1.997 0 40 JDAB in-vitro CS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1 222557926 YKBKWPZQJTYAJI-NQIIRXRSSA-N 457.552 1.769 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)cc1 222813766 JXEVLRXJWITUQF-UHFFFAOYSA-N 469.585 1.027 0 40 JDAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4c[nH]cn4)C[C@@H]13)O2 253408877 YWCZTAZEGHAZRX-ZJOUEHCJSA-N 451.527 1.349 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@@](O)(COc3cc(C)cc(C)c3)C2)CC1 585288106 WIHOAGYABIZIIN-RUZDIDTESA-N 477.602 1.561 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(=O)n(C)c1=O 3336333 JZHSVFITAJSXMB-UHFFFAOYSA-N 459.462 1.559 0 40 JDAB COc1cc(C(=O)NCCc2ccc3c(c2)OCCO3)ccc1OCC(=O)N1CCOCC1 4144651 JHCXVPLCWXPPQJ-UHFFFAOYSA-N 456.495 1.677 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NC3CCCC3)CC2)cc1 9410557 LGKIIUPFOCCVDA-UHFFFAOYSA-N 464.588 1.611 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(Cc4ccc(Cl)cc4)C3=O)CC2)cc1 9715887 IWUPPZACUQCUBG-FQEVSTJZSA-N 477.970 1.983 0 40 JDAB O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCCN1CCCC1=O 9860480 NWDZHNIYQBLVOL-DLBZAZTESA-N 450.586 1.038 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9951700 QLJBCVSKNYJSSU-UHFFFAOYSA-N 469.585 1.951 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 10382102 YXDJJRKNHFVUPP-DEPCRRQNSA-N 480.495 1.738 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1N(C)S(=O)(=O)c1ccccc1 10434511 KOCQLPXQLIRMLA-INIZCTEOSA-N 484.552 1.725 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 12802310 XYVZETFQSIFHOZ-FATZIPQQSA-N 474.481 1.193 0 40 JDAB COc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2sc(=O)[nH]c2C)CC1 12856299 MRNHVZOTUVCFCE-UHFFFAOYSA-N 463.541 1.086 0 40 JDAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@]3(C)CCS(=O)(=O)C3)C2=O)cc1C 13149083 LASJOIXZVBHOFP-RPWUZVMVSA-N 469.563 1.792 0 40 JDAB Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13625734 UVSVSUJUFGGSAR-RTBURBONSA-N 475.563 1.946 0 40 JDAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CC=C(c3ccccc3)CC2)C1=O 14198309 IOOCVZYBFCGZBC-DEOSSOPVSA-N 457.494 1.745 0 40 JDAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1nc(Cn2cc(Br)cn2)no1 15082484 XXOQKWPWWYXUPY-UHFFFAOYSA-N 461.320 1.839 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077310 ZRQLQLVJCAUJLE-UHFFFAOYSA-N 489.579 1.813 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(C)c1C 19171203 GKKCCGGBXDYEFC-UHFFFAOYSA-N 467.569 1.485 0 40 JDAB COc1ccc(CCN2C(=O)c3ccc(C(=O)N4CCN(C=O)CC4)cc3C2=O)cc1OC 20725200 DRDRMJGTXYZMIH-UHFFFAOYSA-N 451.479 1.457 0 40 JDAB CCN(C(=O)COC(=O)/C=C/c1ccc(C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21989860 MNXUROZPTLYQOK-VAWYXSNFSA-N 452.467 1.678 0 40 JDAB Cc1ccc(Cl)cc1-n1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22384931 ROEYBIFSROFURF-UHFFFAOYSA-N 456.934 1.741 0 40 JDAB COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(O)cc3)N2C)cc1 22922910 QAPQGCLQXDLJCP-ZWSUVBHBSA-N 466.582 1.871 0 40 JDAB biogenic,in-vitro O=S(=O)(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(S(=O)(=O)NC2CC2)cc1 23057990 MYCGMMCFTOXFST-GOSISDBHSA-N 471.626 1.541 0 40 JDAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(-n4cnnn4)cc3)cc2)n1 27912471 RWTUOSJACDMRGU-UHFFFAOYSA-N 466.483 1.579 0 40 JDAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)Oc2ccccc21 30939936 OHWQEJOEJLSYCJ-HXUWFJFHSA-N 459.524 1.715 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCc1ccccc1F 35334051 JECQDJBHMZINJA-UHFFFAOYSA-N 463.531 1.610 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)N[C@H](C(=O)N3CCOCC3)c3ccccc3)ccc21 40146417 DTVFZWCVNZTRHC-NRFANRHFSA-N 457.552 1.729 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C[C@@H]3COc4ccccc4O3)C2=O)cc1OC 89914291 FTACXRMGSMMVRS-VOIUYBSRSA-N 469.494 1.769 0 40 JDAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCCN5CCCC5)CC4)c3CO2)cc1 97943777 NBCNXZPIRQVELB-QFIPXVFZSA-N 466.586 1.922 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C)C=C[C@]3(C(OC(C)=O)OC(C)=O)O2)cc1 100341882 OVWDQTOGFDIBJM-TXKCWOHGSA-N 457.435 1.519 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102287981 LEVVLUJWGMSXHK-IAGOWNOFSA-N 461.540 1.760 0 40 JDAB O=c1nc2n(c(O)c1[C@@H](c1ccc3c(c1)OCO3)c1c(O)nc3n(c1=O)CCS3)CCS2 102876661 SCPJXVZKCMLYPM-LBPRGKRZSA-N 472.504 1.332 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc2c(c1)OCCO2 224729865 SBOCEVOMEMPMHD-UHFFFAOYSA-N 489.594 1.763 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)CCCNc3ncnc4ccccc34)C[C@]2(C)O)c(O)nc1=O 257294678 QVGMXMROIQKABI-MBSDFSHPSA-N 452.515 1.617 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](c2nncn2C)C(C)C)c(NS(=O)(=O)C(F)F)c1 1561550725 KPFXBKYXGJCKPH-ZDUSSCGKSA-N 453.493 1.464 0 40 JDAB CC(C)NCCOc1ccc(Cl)cc1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C 2037879972 ZZGVQYNRXHUQSV-BVGQSLNGSA-N 457.955 1.421 0 40 JDAB Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c12 2699820 DDMVFVCXFOVSRI-UHFFFAOYSA-N 454.511 1.369 0 40 JDAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1)c1cnccn1 4236294 FPDFKPJJHCEOGL-JKSUJKDBSA-N 451.508 1.699 0 40 JDAB biogenic,in-vitro 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)NCc1ccco1 4236928 ISOZXPKWSGLJQQ-HQTNTUHFSA-N 484.615 1.770 0 40 JDAB biogenic,in-vitro CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)ccc21 9056499 AMTLYXSFWUTZPU-HSZRJFAPSA-N 469.519 1.811 0 40 JDAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 9389674 QRQXXYLNDIHPKS-KOSHJBKYSA-N 491.508 1.118 0 40 JDAB CCn1cc(C(=O)N[C@H](C(=O)NCCCn2ccnc2)C(C)C)c(=O)c2cc3c(cc21)OCO3 9410896 LIAONMVKGCSVPL-NRFANRHFSA-N 467.526 1.908 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9764530 AIBGSUWYIUXHCS-INIZCTEOSA-N 454.512 1.853 0 40 JDAB C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)NCc1ccc2c(c1)OCO2 9862052 DIYYIEMPDDVEFU-JSGCOSHPSA-N 452.558 1.318 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 9949419 RTWJOOUZFBNWJB-QFIPXVFZSA-N 478.571 1.919 0 40 JDAB COc1ccccc1NC(=O)CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 11403100 UOQSNAGJGFIOLJ-UHFFFAOYSA-N 489.598 1.262 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 12289042 ZGLQWVHURSGZHO-UHFFFAOYSA-N 458.544 1.449 0 40 JDAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 12564083 RSQQXBJMIKHICH-KGLIPLIRSA-N 479.584 1.168 0 40 JDAB CC1CCN(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)CC1 12606357 PXEPGNBTJJGELG-KRWDZBQOSA-N 467.588 1.577 0 40 JDAB COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 12685382 VBIUCEZRVJXVHA-DBWMJRBXSA-N 454.545 1.433 0 40 JDAB C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 12893886 OJFYATLXHKKMCP-LBPRGKRZSA-N 472.928 1.395 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 13640089 WAWUOFJTVKKBIH-RTWAWAEBSA-N 467.526 1.714 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N3CCCCC3)cc1)C2=O 14240137 MPIVVLLNSLQOQY-HXOBKFHXSA-N 476.599 1.978 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 16032916 KFXHRMAUVDSABR-PTNLABRWSA-N 460.534 1.478 0 40 JDAB biogenic CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1 19961895 CQVVGZKYRNKMLK-NRFANRHFSA-N 464.570 1.122 0 40 JDAB O=C(O)COc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1I 20807088 HHNYXQBOQFUSTE-FPYGCLRLSA-N 467.013 1.697 0 40 JDAB COc1ccc(C(=O)N2CCC(C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1S(=O)(=O)NC1CC1 31713651 BNNXIHIPHDXDSO-HOTGVXAUSA-N 479.599 1.624 0 40 JDAB CCN(CCc1ccncc1)S(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 31772823 WPTZYQSNCHQJPL-IBGZPJMESA-N 472.610 1.296 0 40 JDAB CCn1cc(C(=O)NCCOC)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 49400503 AEYADBLFPLRCKZ-UHFFFAOYSA-N 455.968 1.444 0 40 JDAB COc1ccc(C(=O)NS(=O)(=O)c2ccccc2Br)cc1S(=O)(=O)N(C)C 117386354 CZQKOUXYPJANAJ-UHFFFAOYSA-N 477.358 1.827 0 40 JDAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224224627 UVKPSVJAKJIZRW-SFHVURJKSA-N 497.639 1.903 0 40 JDAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2 224301265 RKLZJBDUTBAHQK-UHFFFAOYSA-N 468.553 1.600 0 40 JDAB COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)s1 225550889 DTSYDMUNKJNOCS-UHFFFAOYSA-N 462.600 1.904 0 40 JDAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCC(=O)N1CCNC(=O)C1(C)C 257315546 VBXDRWASMHPSIC-AREMUKBSSA-N 496.612 1.327 0 40 JDAB CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](CO)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 514288309 REDDESGUVVWTMB-BTJRRFNOSA-N 486.602 1.516 0 40 JDAB biogenic,in-vitro COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCN(C)CC3)[C@H]21 604404374 FVHKYRRXCJAMAJ-QHCPKHFHSA-N 464.522 1.983 0 40 JDAB biogenic O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)N1CCc2ccccc21 8624331 PITMVTYSGKKMLC-IZZBFERCSA-N 466.943 1.087 0 40 JDAB biogenic,in-vitro Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccccc1C(=O)NC1CC1 8901517 XNZSYTJYUXWNTO-GOSISDBHSA-N 473.599 1.822 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1 9994176 HYODWAWUNUEBDC-VWLOTQADSA-N 496.589 1.740 0 40 JDAB O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 10218549 MTTLOJJUOGPVKO-UHFFFAOYSA-N 498.586 1.411 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(Cl)c2)CC(=O)N3)CC1 12322436 BQESSCFZLNHRPH-LLVKDONJSA-N 462.869 1.329 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3nccs3)CC2)cc1 13609921 VWCXYHRGLRQGIX-UHFFFAOYSA-N 479.584 1.647 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14067474 OPOIJTYCOWJZRK-FQEVSTJZSA-N 489.619 1.383 0 40 JDAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 15879782 VIPOTQGKVJXQND-UHFFFAOYSA-N 471.491 1.345 0 40 JDAB COc1cc(C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCC(=O)N1CCOCC1 19077173 IEINGEBSSYNCOI-UHFFFAOYSA-N 486.506 1.733 0 40 JDAB CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1 19961889 FJKAOCHTMWKOGV-QHCPKHFHSA-N 481.572 1.866 0 40 JDAB CCCn1c(N)c(C(=O)CN2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(=O)[nH]c1=O 22830583 ZCWZHGGOXMCRCN-UHFFFAOYSA-N 467.492 1.938 0 40 JDAB O=C(NC[C@H]1CCCO1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851457 OMGVNTFBHUGSLZ-YADHBBJMSA-N 498.555 1.829 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O 23079009 RQJLDXOKFGOXTD-QFIPXVFZSA-N 480.506 1.683 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NCc1ccccc1 27075989 LLKOINUUEIVQLW-UHFFFAOYSA-N 495.399 1.781 0 40 JDAB O=C(/N=c1\sccn1Cc1ccccc1F)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 31089001 UNQNHJREAFCDAA-DIGCTUSJSA-N 450.517 1.330 0 40 JDAB COc1ccc(C(=O)N2CCC(C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1S(=O)(=O)NC1CC1 31713653 BNNXIHIPHDXDSO-HZPDHXFCSA-N 479.599 1.624 0 40 JDAB CCOC(CNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1)OCC 56945302 CNJAOFRXCMGOAA-HXUWFJFHSA-N 458.559 1.774 0 40 JDAB CCOC(=O)N1CCC(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)CC1 57522412 UXPWRMHKMBJPCB-UHFFFAOYSA-N 473.559 1.384 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2ccco2)CC1 57945216 GKSAUBZYEAGSSD-QGZVFWFLSA-N 460.556 1.849 0 40 JDAB COCCN(C)C(=O)[C@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 58378430 BEPDJBXKQYLRRJ-OALUTQOASA-N 451.589 1.431 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 105351257 FTFKQTHVMIFSQO-ZADQJZCYSA-N 483.496 1.187 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)C1 108875131 WFJHLFPRIGAVHV-XHSDSOJGSA-N 454.545 1.562 0 40 JDAB COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)NCc3ccncc3)CC2)cc1 209116420 WRRWHAJOMLRHLE-PGYGNJIDSA-N 488.610 1.996 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)CC1 225180386 OMCWDRULTWCNNB-UHFFFAOYSA-N 459.937 1.907 0 40 JDAB CN1CCN(c2cc(C(=O)N3CCOC[C@@]4(C3)CN(c3ccc(F)cc3)C(=O)O4)ccn2)CC1 257276167 NSPJXNOBWOCWOX-XMMPIXPASA-N 469.517 1.841 0 40 JDAB CN(C)CCOc1cccc(C(=O)N(C)[C@H]2CCCC[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)c1 257278708 ODIBSPSKBMMXOT-QKNQBKEWSA-N 467.574 1.966 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCC(=O)O 408549237 RFSGVNCJZIQJAZ-NYYWCZLTSA-N 457.233 1.377 0 40 JDAB Cn1ccnc1[C@@]1(CNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)NC1=O 1616035013 JSZWBPHLOKTTCM-NRJNSYCPSA-N 450.337 1.305 0 40 JDAB CNC(=O)c1cc(Oc2cccc(NC(=O)N3CCC4(CC3)C[C@H](O)CNC4=O)c2)ccn1 1671929588 YTRRWIJYFMYMSH-INIZCTEOSA-N 453.499 1.728 0 40 JDAB CCC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 2652968 KQBIAYHWJAXJHR-UHFFFAOYSA-N 474.535 1.962 0 40 JDAB CCOC(=O)CNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6546773 QRZDXVLPXSNGAQ-LJQANCHMSA-N 497.533 1.597 0 40 JDAB COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 8611306 RJSLEOUFSZJVDI-UHFFFAOYSA-N 465.547 1.654 0 40 JDAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)N1CCCCCC1 8725772 XAPVUKPRBRXIMV-KRWDZBQOSA-N 467.588 1.721 0 40 JDAB Cc1cccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2N2CCOCC2)c1 9111816 MHEZJKYBUDLKSM-UHFFFAOYSA-N 483.554 1.154 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)ccc1F 9577856 TXSPYTFWNLYQBT-OAQYLSRUSA-N 477.558 1.736 0 40 JDAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc2c(=O)n3c(nc2c1)CCC3 9585383 OKXGTWIVYRLXKY-UHFFFAOYSA-N 450.451 1.077 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9798742 BFXCAPUSXSWSCD-SBUREZEXSA-N 485.518 1.403 0 40 JDAB O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 10687738 PUELCUJLUKPWSA-INIZCTEOSA-N 494.547 1.145 0 40 JDAB Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 12552055 QYGLHEKHDGPWNU-UHFFFAOYSA-N 464.975 1.981 0 40 JDAB COc1ccc([C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)N2CCOCC2)cc1 12854401 TYYZUVFUTZPMOT-HSZRJFAPSA-N 489.594 1.708 0 40 JDAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(=O)Nc1ncnc2nc[nH]c12 12865968 ILIXIHPVFJFLHI-LLVKDONJSA-N 477.458 1.914 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C 12866105 XNGIOYZMJRIEMH-CYBMUJFWSA-N 451.501 1.852 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)C(=O)N1CC(=O)Nc2ccccc21 12945699 UZYFMHQRYQYIJL-WBVHZDCISA-N 487.534 1.675 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 13098118 LLRCQSNYAIXBNG-QHCPKHFHSA-N 456.568 1.949 0 40 JDAB Cc1cc(C)n2c(SCC(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)nnc2n1 14165136 ZSNLYGYRSXUQQC-OAQYLSRUSA-N 453.528 1.808 0 40 JDAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCC1(N2CCOCC2)CCCCC1 14675957 GBWIPGXISRMASY-UHFFFAOYSA-N 474.526 1.991 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)COc3ccccc3OC)CC2)cc1 15730001 DZEHMILFBSUZPW-UHFFFAOYSA-N 463.556 1.205 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 15957300 VRQNZLXFCFAANY-DOGKRZLPSA-N 482.924 1.535 0 40 JDAB biogenic O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NCc1ccc(F)cc1 17170267 VNYIKSJHSJYFJF-UHFFFAOYSA-N 462.437 1.791 0 40 JDAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 18082504 JMKBLSYSIXTIRR-UHFFFAOYSA-N 486.525 1.608 0 40 JDAB Cc1c(-n2nnnc2SCCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C 18349952 LJNIQTIBTRCJSJ-UHFFFAOYSA-N 461.507 1.848 0 40 JDAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22251618 VSWWHFFLWBJNPA-UHFFFAOYSA-N 461.540 1.778 0 40 JDAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 23099142 RVJQSIWBSXWYBN-MRXNPFEDSA-N 491.595 1.213 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@@H]2N=NN(CC(=O)N3CCN(c4ccccc4)CC3)[C@H]2C1=O 51330542 MOXBGFFHDOPNOS-NHCUHLMSSA-N 476.493 1.115 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)c(C)cc2C)cc1 95117025 WLFNLYHYNQIYTI-INIZCTEOSA-N 484.552 1.643 0 40 JDAB Cc1ccc(N2C(=O)C[C@@H](N3CCN([C@@H]4CC(=O)N(c5ccc(C)cc5)C4=O)CC3)C2=O)cc1 100839843 KFZXBWGICVSWQX-FGZHOGPDSA-N 460.534 1.885 0 40 JDAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 104348636 UTIXKEOYJWEMTM-ZACQAIPSSA-N 464.478 1.238 0 40 JDAB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 138734679 BMFDPUFAYGMSQE-CQSZACIVSA-N 471.466 1.388 0 40 JDAB Cn1c(O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(=O)c2ccccc21 805547 NPNMATHMMCNDPD-UHFFFAOYSA-N 452.286 1.630 0 40 JDAB CCOC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1 932520 XRGNAQFUVHXPID-UHFFFAOYSA-N 459.528 1.922 0 40 JDAB Cc1cc(C)n(CC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)n1 2731545 WAKDDRMSVXHWSO-BBRMVZONSA-N 480.597 1.191 0 40 JDAB C[C@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 3318835 LCCQEXWNPNMFON-HNNXBMFYSA-N 450.488 1.881 0 40 JDAB CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)c1ccco1)C(N)=O 4221711 HKFSCVDRLZHFNA-XHSDSOJGSA-N 496.611 1.309 0 40 JDAB biogenic,in-vitro CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)nc1N 9464922 FLIWXHFITTXYSB-UHFFFAOYSA-N 473.511 1.402 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2Cc2ccccc2)C1=O 9503536 OFHGUTURJAWCMU-NRFANRHFSA-N 451.512 1.702 0 40 JDAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 9550942 FENQENLOWWXHOF-ZDUSSCGKSA-N 458.496 1.644 0 40 JDAB Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 10085028 SNTFEPQHCZOAAK-UHFFFAOYSA-N 466.510 1.606 0 40 JDAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(C(N)=O)CC2)s1 11024805 JQLCEUVWDMPPII-UHFFFAOYSA-N 463.990 1.735 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)NCc1ccc(C)c(F)c1)c(=O)n2Cc1ccccc1 11155320 ZGTCVCBFDRNWPW-UHFFFAOYSA-N 479.512 1.818 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2cccc(Cl)c2Cl)c(=O)n1CC(=O)NCCOC 12766139 DVODJDZFRGHNRF-KKNNLYGJSA-N 459.351 1.152 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12849611 XXQSYZKBZQNOHJ-UHFFFAOYSA-N 465.553 1.774 0 40 JDAB CCOC(=O)C1CCN(C(=O)CNC(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)CC1 13608273 KLEUEZNBAUSXSX-UHFFFAOYSA-N 457.483 1.282 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 18156290 KGXYEEZLBCDRSB-SFTDATJTSA-N 467.526 1.627 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccccc1OC 19817966 CNFBMWVPTWZGRB-GOTSBHOMSA-N 494.548 1.948 0 40 JDAB CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 19961931 RYUWQFDOILVGNB-QGZVFWFLSA-N 456.374 1.287 0 40 JDAB O=C(Nc1cccnc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 20239176 HFECKEOPLIDCCS-NRFANRHFSA-N 486.575 1.784 0 40 JDAB COc1ccccc1N1C[C@@H](C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CC1=O 22468206 VYZIZPIZPYHONV-SFHVURJKSA-N 473.551 1.385 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NCC1(N2CCOCC2)CCCCC1 22798673 WFIPMZWSGHIUJT-UHFFFAOYSA-N 458.603 1.684 0 40 JDAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 23102496 ZHWNOOYQARIHIC-GOSISDBHSA-N 454.618 1.023 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1 29829216 LRYDFIQLQXVKBR-UHFFFAOYSA-N 465.597 1.463 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CC2)cc1 31520753 FHDGNVFVVKSSAU-HXUWFJFHSA-N 491.635 1.929 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 31645848 PHQYZGARYQLWLZ-UHFFFAOYSA-N 466.585 1.557 0 40 JDAB COc1ccc(Cn2nnnc2CN(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 57640491 SZUUMJBVDQJIAX-UHFFFAOYSA-N 478.509 1.337 0 40 JDAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCN1C(=O)c2ccccc2C1=O 113480535 XIPXFHBKORDVNK-GJZGRUSLSA-N 482.587 1.655 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1OC 222571961 UMKQXECHGFCGOQ-CQSZACIVSA-N 469.589 1.440 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224500781 HTGMPISXNKUGQA-UHFFFAOYSA-N 458.533 1.512 0 40 JDAB Cc1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)ncnc32)C1 257324447 WOSMDOKTEAZNMK-LSRZYVKLSA-N 478.557 1.432 0 40 JDAB CCn1c(C)nc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)ccc21 257338951 YZOFZYXOBPHGSV-HYBUGGRVSA-N 480.569 1.891 0 40 JDAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 260720818 UPCUAWAJYMXZBO-SFHVURJKSA-N 457.618 1.192 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O 575426643 XRTKWAWKTUJCHX-IRXDYDNUSA-N 454.526 1.007 0 40 JDAB CCCCCC[C@@H]1CC[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2[nH]c(C)c(OC)c(=O)c21 1772591126 HONVVERXJQCANR-LBNNCTNWSA-N 455.548 1.397 0 40 JDAB Cc1nn(C)cc1NC(=O)CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1 2037879446 XDLGWNYZUNVSES-SANMLTNESA-N 494.596 1.634 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 3486992 VCHRZCBBKOOZFR-UHFFFAOYSA-N 481.552 1.111 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)C[C@H](C)O1 8735927 MAQVEKXWUDMJOD-HOTGVXAUSA-N 478.571 1.678 0 40 JDAB CCCCN(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O 9635165 BWFSFLYBGNWIMI-UHFFFAOYSA-N 461.519 1.666 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNC(=O)C(=O)NCc1ccccc1 9691083 UXFKZQGPDUTPML-UHFFFAOYSA-N 472.567 1.541 0 40 JDAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O 9871841 ABICQTLEVFWSOX-ORAYPTAESA-N 474.366 1.939 0 40 JDAB COc1cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc(OC)c1OC 12292349 FWMZIACNMHIHCG-UHFFFAOYSA-N 462.407 1.195 0 40 JDAB biogenic Cc1c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cnn1C 14053531 CTLNDIXXWJGDRK-UHFFFAOYSA-N 469.951 1.114 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 14239951 CSCQBTBWNDVKHA-QGZVFWFLSA-N 480.612 1.366 0 40 JDAB COc1ccc(CCNC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC 16027955 YLPJBIIAJUXMIW-RBUKOAKNSA-N 453.539 1.950 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)NC)c2)NC(=O)N[C@H]1c1ccco1 18274572 RSYZAUWAELVTBV-KRWDZBQOSA-N 463.468 1.216 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc2nsnc12 19078024 BSMUBBSLSCCITG-UHFFFAOYSA-N 475.552 1.408 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)Nc1cccc(Cl)c1 20465397 HFZMVDCDBSKFIN-CLAROIROSA-N 478.952 1.912 0 40 JDAB biogenic,in-vitro CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 20533513 ROOCCYKERDEFDZ-UHFFFAOYSA-N 465.385 1.926 0 40 JDAB Cc1nn(CC(=O)NCCNC(=O)c2nc(-c3ccc4c(c3)OCO4)no2)c(C)c1Br 21452390 VZPCZGGHJVNQBU-UHFFFAOYSA-N 491.302 1.587 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(Cc3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O 21822236 AOMJMKYFUHTLQW-UHFFFAOYSA-N 461.566 1.661 0 40 JDAB COCCN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22116288 ILEGUZDQIYSMSE-MDZDMXLPSA-N 484.534 1.465 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)C1 22797967 SELXYAURWPPMHH-QZTJIDSGSA-N 474.009 1.981 0 40 JDAB CCCCn1nc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O 24005915 RABDVWFYGXYESW-UHFFFAOYSA-N 484.557 1.722 0 40 JDAB Cc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 25181460 VCFBPOXTVMKVTF-HXUWFJFHSA-N 480.550 1.574 0 40 JDAB CCOc1ccc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 28840299 LKYKBOLXMKXBPR-INIZCTEOSA-N 491.566 1.952 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](Cc3ccccc3)C(C)=O)CC2)cc1 34859898 RKDHWXVEKFQEQB-JOCHJYFZSA-N 459.568 1.318 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc2c(c1)OCCO2 34863305 ARLNYJDHYUWZTN-MRXNPFEDSA-N 489.550 1.578 0 40 JDAB COc1ccc2oc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2c1 35982059 CHRGLBQBIPPXNM-UHFFFAOYSA-N 457.508 1.990 0 40 JDAB CCc1cc(N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)n2nc(C(=O)OC)nc2n1 40149449 LFHZFSZENDECJI-UHFFFAOYSA-N 470.530 1.821 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2CC(=O)N2CCC(C(N)=O)CC2)cc1C 54672187 YNZJLIBQTAGWQV-BHIFYINESA-N 483.613 1.468 0 40 JDAB CN(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224423469 VDUFMMRQQGCDJZ-UHFFFAOYSA-N 495.623 1.677 0 40 JDAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1 225125085 YTAIITHUNJWCGN-UHFFFAOYSA-N 467.573 1.758 0 40 JDAB COc1c(O[C@@H]2O[C](CO)[C@@H](O)C(O)=C2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O 1560406192 JUQZMFXWGBLDKV-VGOFRKELSA-N 459.383 1.828 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O 6631989 OFABGOUYXWMBSP-RBAQFSTRSA-N 462.591 1.384 0 40 JDAB COc1ccccc1-c1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1 8900195 NBIAEQKYIBJZBS-UHFFFAOYSA-N 468.495 1.730 0 40 JDAB O=C(O)CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O 9059019 ODIXVRNGZMHQCI-RBUKOAKNSA-N 478.461 1.801 0 40 JDAB biogenic O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9245193 NZKNCFZQNIGSNJ-XMMPIXPASA-N 483.546 1.674 0 40 JDAB CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)CC1 9302928 NEIKBKDILGVPLA-UHFFFAOYSA-N 492.598 1.515 0 40 JDAB O=C(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 9490969 JMIJAURXHDWGGI-ZDUSSCGKSA-N 482.975 1.854 0 40 JDAB COc1ccc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1C(=O)N1CCOCC1 10543871 KOTHAQKPYXJJBD-UHFFFAOYSA-N 480.539 1.672 0 40 JDAB O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(C(=O)N2CCOCC2)cc1 12881554 DZGJIRFUKXMGIF-UHFFFAOYSA-N 476.489 1.793 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(CN4CCCC4=O)o3)ccc21 13028432 PFNIEUZTQCJZSB-UHFFFAOYSA-N 450.542 1.879 0 40 JDAB O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13109658 JTQNLYXOZYLKML-UHFFFAOYSA-N 452.536 1.579 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC[C@@H]2CCCO2)C(C)C)cc1 13502904 AKORCAMHXUNJMK-MIZPHKNDSA-N 495.642 1.601 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1 14358938 CSMKZCWCMOIVHS-UHFFFAOYSA-N 464.613 1.964 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)c(=O)[nH]c1=O 14655969 SZTQUPCTEGBXBR-GFCCVEGCSA-N 463.922 1.597 0 40 JDAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)C1=O 15858607 YVZUGRTXOSFSBC-UHFFFAOYSA-N 465.553 1.009 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1 15884207 DVTWMJHKDZAVNV-UHFFFAOYSA-N 465.539 1.789 0 40 JDAB Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCOCC2)cc1 19796389 ZVGWYEOFCOIUKF-OAQYLSRUSA-N 493.607 1.413 0 40 JDAB CN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 20030797 PAACNPDUBXZDJT-UHFFFAOYSA-N 466.368 1.578 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1 20030866 IALZFPRNCTXIEC-UHFFFAOYSA-N 453.586 1.057 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)CC1 20676516 LRTOLOZIPOZSCN-OAQYLSRUSA-N 499.999 1.826 0 40 JDAB COc1cn(CC(=O)Nc2cccc(NC(C)=O)c2)c(CN2CCN(C(C)=O)CC2)cc1=O 22698547 GSGVNMSEIXEIBN-UHFFFAOYSA-N 455.515 1.118 0 40 JDAB COCCCN(C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23120789 BDRNHTZWFDXVCS-AREMUKBSSA-N 492.532 1.708 0 40 JDAB C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 32669978 MLALQQNLAOCSPV-FZMZJTMJSA-N 475.445 1.741 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1 32945501 XYZCASOTYBVPPR-UHFFFAOYSA-N 487.534 1.227 0 40 JDAB O=C(O)[C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)OCc1cccnc1)[C@@H](C(=O)O)[C@H]2C(=O)OCc1cccnc1 33691115 UKHOJWHYTHWJTO-OROIIQQLSA-N 466.446 1.713 0 40 JDAB C[C@H](NC(=O)[C@@H](N)c1ccccc1)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773739 HNJDRKYMABUISG-MBSDFSHPSA-N 462.554 1.302 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@H]1CCS(=O)(=O)C1 105888212 NEPBBKQSHWWHEH-URLQWDBASA-N 460.556 1.445 0 40 JDAB NC(=O)C[C@@H](c1ccncc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 524731506 AGTUGVGPAJRCMZ-AYBZRNKSSA-N 462.506 1.529 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1C 575422130 MIZZIPLQMNXMCM-NWDGAFQWSA-N 463.792 1.234 0 40 JDAB Cc1cnc(CNC(=O)[C@H]2CN(Cc3ccnc(N4CCOCC4)c3)CC23CCOCC3)nc1 585101818 CKTRPSSSLKRMDH-OAQYLSRUSA-N 466.586 1.562 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(Cc1ccn(C)n1)C2 1549168742 YWRJZAFPUJXGKE-QFIPXVFZSA-N 450.587 1.397 0 40 JDAB CS(=O)(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)no2)CC1 1238070 NMCXCTJHINBCEY-MRXNPFEDSA-N 470.573 1.333 0 40 JDAB CCCn1c(SCC(=O)Nc2nc(C(=O)OCC)cs2)nc2c1c(=O)n(C)c(=O)n2C 6162570 QNIZDJDDYWMXBA-UHFFFAOYSA-N 466.545 1.208 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)cc1 6577488 GMXPXNBKSGMNLT-UHFFFAOYSA-N 456.528 1.394 0 40 JDAB aggregator Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3NC(=O)C23CCCC3)n(C)c1=O 8768465 VPVFIQRQQLGQRW-UHFFFAOYSA-N 456.890 1.385 0 40 JDAB COCCNC(=O)CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)s1 8906701 BKGMLJGFVIUWGJ-GFCCVEGCSA-N 465.557 1.393 0 40 JDAB O=C(COC(=O)c1ccc(O)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9492804 KQMKSBOOCJPTDH-UHFFFAOYSA-N 454.888 1.862 0 40 JDAB O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9584079 RQFNMFQQUAPZTF-UHFFFAOYSA-N 463.531 1.864 0 40 JDAB Cc1cccc(N2CCN(C(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)CC2)c1C 10037276 BFCZNQAUJAWFEP-UHFFFAOYSA-N 458.584 1.598 0 40 JDAB Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12004372 MINWPEACXIKRLY-OAHLLOKOSA-N 450.604 1.041 0 40 JDAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@](C)(CCc2ccccc2)C1=O 12815030 ZUEUJXMUHUVJHB-MZNJEOGPSA-N 452.511 1.896 0 40 JDAB CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 12869814 NKDFYOWSKOHCCO-PYAONCDASA-N 480.642 1.854 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(C)nc2ccccc2c1=O 13068324 XNDWKSILHQMYNE-UHFFFAOYSA-N 456.524 1.673 0 40 JDAB CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13503318 ZKWUHNRMXDBFIR-IPJJNNNSSA-N 481.615 1.292 0 40 JDAB CCN(CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2c(=O)[nH]1 15447613 UUTKQQVXBWZCCN-GOSISDBHSA-N 454.552 1.965 0 40 JDAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022296 NDQQAFYXYIQWJA-QYUDBREXSA-N 497.349 1.288 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@H]1CCS(=O)(=O)C1 16047229 IWGQCJMJULZCNE-LPHOPBHVSA-N 460.556 1.303 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1OC 22246700 ILNNLGPJYVQWRQ-FQEVSTJZSA-N 472.567 1.996 0 40 JDAB Cc1ccc(Cn2c(=O)c3c(nc4n(CCCN5CCOCC5)c(C)c(C)n34)n(C)c2=O)cc1 22408389 RDVBJVRRZUXBFT-UHFFFAOYSA-N 464.570 1.845 0 40 JDAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 22509693 NECXETYHDNITQI-UHFFFAOYSA-N 457.961 1.858 0 40 JDAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 23873229 QJTKCOVYYBGTNU-LJQANCHMSA-N 477.608 1.741 0 40 JDAB C[C@@H]1CN(C(=O)c2ccccc2NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)C[C@@H](C)O1 26546638 LKCDSVBFEPVMDP-RTBURBONSA-N 476.533 1.946 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1ccco1 32124509 VFPKWEJDBNAVDV-SZNDQCEHSA-N 456.499 1.854 0 40 JDAB biogenic CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(COc2ccc(Cl)cc2)n(C2CC2)c1=S 35590925 SZVBIROHPYNPTI-DZRGKWQISA-N 484.962 1.098 0 40 JDAB Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(C)c1Br 40152575 UFCVODJOLYBIEY-UHFFFAOYSA-N 459.341 1.935 0 40 JDAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@H]([C@H]4NC(=O)NC4=O)C3)cc2)cc1 40158542 JJIVQQBMXCNLTH-OXJNMPFZSA-N 486.550 1.946 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1 101312759 NWLUWKXAUIBISN-SIKLNZKXSA-N 493.516 1.479 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c2)CC1 102250877 PJIAIEOHOBNMDX-LLGFUMIMSA-N 479.599 1.637 0 40 JDAB C[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)c1ccc(S(C)(=O)=O)cc1 223865234 YZEBLFKHLMHERI-AWEZNQCLSA-N 457.549 1.719 0 40 JDAB COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4F)C3)C2=O)cc1 225395820 DODZWYZZHSSKNA-CTNGQTDRSA-N 467.497 1.171 0 40 JDAB biogenic,in-vitro CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1ccc(O)nc1=O 257238505 HLHNUPHEJMQCKL-IKVZYYAVSA-N 450.539 1.951 0 40 JDAB COc1cccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 260892660 CINQICCXVVXBPK-GOSISDBHSA-N 461.584 1.998 0 40 JDAB Cc1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 575420686 JCCFGNGGVWBTPJ-SWIJEOLNSA-N 474.648 1.952 0 40 JDAB CC(=O)N1CCN(Cc2cccc(OCCn3cncn3)c2)C[C@@](O)(COc2cccc(F)c2)C1 585282377 IODSWQYFQICWDB-VWLOTQADSA-N 483.544 1.970 0 40 JDAB CCOC(=O)N1CCC(N2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)c(C)c3)C2)CC1 585283118 PUVHIVGFDHIFBO-VWLOTQADSA-N 477.602 1.825 0 40 JDAB C[C@@H](C(=O)OCCOCC(=O)OCCOCC(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1 2061000671 IYXNXFJWJWUFFK-APWZRJJASA-N 450.484 1.906 0 40 JDAB CCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1 852448 RPXZHUIKWTZWFT-FQEVSTJZSA-N 459.524 1.456 0 40 JDAB COc1cccc(-c2nnc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)n2C)c1 2651153 LXCRTLDJWBMKNX-UHFFFAOYSA-N 492.561 1.957 0 40 JDAB COC(=O)c1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc(C(=O)OC)c1 8643586 ROYJSYNQLQLFOW-QHCPKHFHSA-N 453.451 1.974 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N1c3ccccc3NC(=O)C1(C)C)C2=O 9120480 HOCXGOBTOIEXIU-QKFKETGDSA-N 456.499 1.794 0 40 JDAB CN(CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O)S(=O)(=O)c1ccc(Cl)cc1 9170100 WWEXGFZAHOMLHW-LJQANCHMSA-N 450.904 1.459 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O 9517851 JLEAWHSJIYCKSI-UHFFFAOYSA-N 478.465 1.810 0 40 JDAB O=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1 9599629 JSYQSNVGEUXRRE-UHFFFAOYSA-N 478.592 1.385 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2cccnc2)ccc1F 9715307 WOMMDHSBJRAROT-GOSISDBHSA-N 462.547 1.895 0 40 JDAB COc1ccc(/C=C/C(=O)OCC(=O)N2CCCCC2)cc1S(=O)(=O)N1CCOCC1 9963378 YLUPKTCYVJUMJC-SOFGYWHQSA-N 452.529 1.285 0 40 JDAB O=C(CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 10109516 CAIKVEAFUZZHBV-CVEARBPZSA-N 485.609 1.280 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385501 PKAXDEIKUZLJGN-INIZCTEOSA-N 457.531 1.132 0 40 JDAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C 10905273 LYPQHDJLZQFVJP-UHFFFAOYSA-N 471.583 1.838 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1OC 11590938 ZCBKTOCXLMLJLL-QHCPKHFHSA-N 454.483 1.811 0 40 JDAB CCn1c(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)nnc1-c1nonc1N 12413679 ROIGNVNPWLYAHT-UHFFFAOYSA-N 463.476 1.465 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(-n4ccnc4)nc3)CC2)cc1 12520643 YSJRVXFOYUJICC-UHFFFAOYSA-N 468.539 1.809 0 40 JDAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1C[C@H](C(N)=O)Oc2ccccc21 12596485 YQXNLTDZMIUZID-QGZVFWFLSA-N 461.316 1.565 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1nc2ccccc2c(=O)[nH]1 12771731 OELZPCINYMCJLE-UHFFFAOYSA-N 473.530 1.027 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)OCCN1C(=O)c2ccccc2S1(=O)=O 13004596 QYPFLEPLQONUBD-UHFFFAOYSA-N 474.463 1.021 0 40 JDAB COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 13015374 BIGVVCWRCKTFAN-UHFFFAOYSA-N 467.569 1.417 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)cc1OC 13729955 IYKHMWKFASFVIH-OAHLLOKOSA-N 482.580 1.846 0 40 JDAB Cn1c(=O)n(CCC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c2ccccc21 14314964 XPPMHJUKSHTQAG-UHFFFAOYSA-N 485.566 1.255 0 40 JDAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 20033589 GDFOAYXDGBKCRG-UHFFFAOYSA-N 497.595 1.042 0 40 JDAB COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(CCO)CC2)cc(OC)c1OC 22784329 XFDGOVNFLNBXDA-KRWDZBQOSA-N 463.560 1.530 0 40 JDAB CS(=O)(=O)N1CCC(NC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)CC1 29726973 PEHZXUBUUSXFRU-UHFFFAOYSA-N 458.606 1.084 0 40 JDAB NC(=O)CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=S 31653106 YPLVLPLYCPBYMO-UHFFFAOYSA-N 494.574 1.653 0 40 JDAB C[C@H](OC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 32776528 DJDOTTNNUJUFLR-XYJFISCASA-N 451.545 1.508 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)c1 32818938 QKIAUUUBSGESPB-HXUWFJFHSA-N 461.452 1.115 0 40 JDAB COC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)CC1 32943419 LQYMMOYRAIIEFC-INIZCTEOSA-N 496.582 1.827 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCC(C)C 33711759 RUESKIQYKORKHH-FJFAKMIUSA-N 456.486 1.873 0 40 JDAB O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 38772586 KHKVTBISVSHGKV-UHFFFAOYSA-N 474.421 1.439 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC(NC(=O)c2ccncc2)CC1 40135060 DTBZUQPKMRBYDP-NRFANRHFSA-N 456.568 1.579 0 40 JDAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]([C@H]4NC(=O)NC4=O)C3)c2)C1 40158539 XUNWAVQVDHYGIQ-JHDROBOHSA-N 462.572 1.413 0 40 JDAB O=C(NC[C@H]1CN(c2ccc(N3C(=O)COC[C@@H]3O)cc2)C(=O)O1)c1ccc(Cl)s1 44136409 DZZZOMQJUMULNY-BBRMVZONSA-N 451.888 1.838 0 40 JDAB in-vitro O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1ccccc1 67870869 JJRPHZZJTZZURO-PCCBWWKXSA-N 456.616 1.288 0 40 JDAB biogenic,in-vitro CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222428801 USYBKXQCLFPGEX-KRWDZBQOSA-N 464.563 1.910 0 40 JDAB CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222819211 FENWCRVXDPPPPB-INIZCTEOSA-N 462.012 1.880 0 40 JDAB CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(N4CCN(C)CC4)cc3)C2)ncn1 257264047 LSRMCOFCOWKNFG-XMMPIXPASA-N 453.591 1.374 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)N1CCOCC1 408620385 JJLHJMLJUGUQFY-UHFFFAOYSA-N 487.578 1.703 0 40 JDAB COc1cc([C@@H](CC(=O)NCC(=O)NCc2nc(C)no2)c2oc(C)cc(=O)c2O)ccc1O 524730000 QORLHNKZTIWRHG-CQSZACIVSA-N 472.454 1.014 0 40 JDAB biogenic COCC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@@](O)(COc2cccc(F)c2)C1 585282442 KCTACSCURHRCAM-SANMLTNESA-N 489.588 1.867 0 40 JDAB COC(=O)C1=NN(C(C)=O)[C@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1 638068 UYISYEPBQOJHFH-INIZCTEOSA-N 455.208 1.075 0 40 JDAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 1380918 PDUZQRJSVCSRKJ-LOYCYRKTSA-N 472.542 1.556 0 40 JDAB N=C(N)NCCC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)O 2090912 IGUYXYURIISSQA-HNNXBMFYSA-N 456.430 1.751 0 40 JDAB biogenic CN(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O 3668307 BWOGWCJEFDSTJF-UHFFFAOYSA-N 493.472 1.687 0 40 JDAB O=C(O)c1cccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]42)c1 4017399 ASCQVDXTCFAZGQ-CVUDOADXSA-N 486.436 1.810 0 40 JDAB C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 8727606 XAIFAAFOUFYRBF-GOSISDBHSA-N 464.632 1.496 0 40 JDAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 8981707 AXBMTUZOPNMCMV-MRXNPFEDSA-N 460.531 1.896 0 40 JDAB CCn1cc(C(=O)NCC(=O)NCc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3 9184474 VPSAJVMUAXBJRJ-UHFFFAOYSA-N 475.461 1.846 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(-c3ccco3)nc2n(C)c1=O 9411451 AGDDTUUCHUWKNK-UHFFFAOYSA-N 481.490 1.424 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1 9576366 XNJSIECIEQGZMX-NRFANRHFSA-N 459.568 1.597 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 9764169 YRRSKHWUAFWEIX-NRFANRHFSA-N 477.970 1.951 0 40 JDAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CN1Cc1ccco1 9820793 SURQYAQNSBTZHU-KRWDZBQOSA-N 489.550 1.323 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9874154 YWHVLWTXVFSOKN-UHFFFAOYSA-N 496.524 1.254 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10232229 SXJJTSBYPZTJKP-INIZCTEOSA-N 451.355 1.814 0 40 JDAB O=C(Cn1nnc(-c2ccsc2)n1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12803720 ANFUXBLNACVRBO-UHFFFAOYSA-N 470.939 1.727 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)C1 12850524 WFJHLFPRIGAVHV-BZUAXINKSA-N 454.545 1.562 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 16009731 POBTUOSSPLAQCR-XQNUDUSMSA-N 470.888 1.584 0 40 JDAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCCC1 20081463 UIJACFJLDDQDQZ-UHFFFAOYSA-N 493.607 1.706 0 40 JDAB COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCOCC4)cc1)N(C)CC3)OCO2 20758564 SMNYEZHJSZDGSY-HXUWFJFHSA-N 478.509 1.449 0 40 JDAB biogenic CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1 23462202 AVSKKSJTZIVWFL-SFHVURJKSA-N 457.485 1.745 0 40 JDAB CSCC[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 25107466 JOQLYPKTYMZWDF-QGZVFWFLSA-N 471.583 1.654 0 40 JDAB biogenic CCOc1ccc(S(=O)(=O)N2CCN(Cn3c(=O)c4c(C)cc(C)nc4n3C)CC2)cc1 32823932 XIAIRVGAGHPRHO-UHFFFAOYSA-N 459.572 1.715 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C2(c3cccc(F)c3)CCC2)c(=O)[nH]c1=O 32907183 DRLQKLCYKGWHKI-UHFFFAOYSA-N 490.532 1.703 0 40 JDAB CCCCNC(=O)Cn1nc2c(N3CCC(C(=O)OCC)CC3)nc3ccccc3n2c1=O 35372035 KPLSUEPYBAJPFK-UHFFFAOYSA-N 454.531 1.740 0 40 JDAB CSc1ncccc1C(=O)N1CCC(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)CC1 43942767 YPHHHLWIMMUVHA-UHFFFAOYSA-N 470.551 1.817 0 40 JDAB O=C(Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O)Nc1ccc2c(c1)OCO2 49400072 WAIQWXQZDRAVGC-UHFFFAOYSA-N 473.493 1.585 0 40 JDAB CCOC(=O)C1=C(COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@@H]1c1cccs1 102367758 OKCXTMSKOQMZBO-SNUQEOBHSA-N 473.507 1.414 0 40 JDAB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NS(C)(=O)=O 224305958 ZTTCCBTZWBYTCI-UHFFFAOYSA-N 481.596 1.960 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC 226044783 HUHIHIOIZSCMQY-UHFFFAOYSA-N 481.596 1.360 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1OC 408650891 CHEPDCCAITXLBA-CQSZACIVSA-N 459.430 1.518 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)c(OC)c1 408661936 WLSBAYOVDXSEEF-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB CCOc1cc(CN(C)C[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585274544 YFABBNBQMJHQJP-VWLOTQADSA-N 471.602 1.660 0 40 JDAB O=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)c1nccn2c(Br)cnc12 1521840115 BRMNHTWIUWHZPX-UHFFFAOYSA-N 452.281 1.486 0 40 JDAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 989402 IDHMEXJBQWNEMP-VWLOTQADSA-N 476.441 1.725 0 40 JDAB biogenic CCOC(=O)C1CCN(C(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 2959106 KWQNYGVIVYDOCL-SJORKVTESA-N 451.570 1.782 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 4388837 UYMGDYVVZDFCHU-LBPRGKRZSA-N 457.512 1.773 0 40 JDAB COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC 4972304 CXVSHWFUBVZVSW-FXXVRPKOSA-N 476.434 1.095 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCCNC2=NS(=O)(=O)c3ccccc32)cc1 8451853 KHQQULAVVRIZOK-UHFFFAOYSA-N 478.596 1.576 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1 9509565 UAKXCMFWOBLXDN-FQEVSTJZSA-N 491.566 1.679 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 9576406 HJIYSDGSXHPVMC-LJQANCHMSA-N 465.959 1.818 0 40 JDAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9741934 GYNBBDQNIKWAQH-PGRDOPGGSA-N 459.499 1.813 0 40 JDAB COc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCC1 9742223 BPIWKZJMNKHDOY-UHFFFAOYSA-N 456.524 1.988 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9953569 WKLPYCADQZLUBV-UHFFFAOYSA-N 456.524 1.193 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)nc2n1 9963726 FGZCMQIENIHFFA-UHFFFAOYSA-N 476.584 1.801 0 40 JDAB CS(=O)(=O)N1CCc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21 10218103 ZWSAZYJBHYAZEB-UHFFFAOYSA-N 481.571 1.685 0 40 JDAB CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 12627727 XVFXWNMCOWHAPM-UHFFFAOYSA-N 497.533 1.986 0 40 JDAB COc1cccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1 12909135 RWUFISQRRRUFMJ-INIZCTEOSA-N 459.524 1.708 0 40 JDAB CC(C)[C@H](NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc2c(c1)OCCCO2 12982032 VCMQZCUTXVJLBD-VWLOTQADSA-N 474.602 1.138 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 21976131 XVSWNKTXJPLORG-JOCHJYFZSA-N 475.523 1.554 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1C(N)=O 22020515 FWGFUZBLIKRZIV-UHFFFAOYSA-N 474.568 1.682 0 40 JDAB CCNC(=O)COc1ccc(NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)cc1 23136047 LKMXMAJNXZQCEV-UHFFFAOYSA-N 464.544 1.032 0 40 JDAB CCCCn1c(CN(C)[C@@H]2CCS(=O)(=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 23873023 JSGLTZCMTUMHFS-QGZVFWFLSA-N 459.572 1.354 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 30590583 MXYYTDXEBCYNSS-UHFFFAOYSA-N 456.528 1.140 0 40 JDAB COC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C23CC4CC(CC(C4)C2)C3)C(C(=O)OC)=C1C(=O)OC 33483184 BEDLAWFSZNVZPM-UHFFFAOYSA-N 490.505 1.661 0 40 JDAB Cc1nn(C)c(C)c1NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 57350916 KISIHDBMWDZAJU-UHFFFAOYSA-N 455.950 1.997 0 40 JDAB CCOC(=O)c1ccc(N2CCCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)CC2)nc1 60195444 LEICOUWFVYBWOM-UHFFFAOYSA-N 472.567 1.933 0 40 JDAB O=C(CCN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1)Nc1ccc(F)c(F)c1 102623585 VUEFKBVVUYKQEN-UHFFFAOYSA-N 464.494 1.795 0 40 JDAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 214688873 PPPPBVYVKPPOHF-OQLLNIDSSA-N 499.339 1.896 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222796206 LRLIWDYSHYDCQJ-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3cc(COc4ccc(F)cc4)on3)[C@H]2O)CC1 257228098 FSHAQLCHIHQCQW-CEMLEFRQSA-N 460.506 1.569 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccccc1 656544 JRRIJCQINDJKIH-FBHQFGEZSA-N 488.569 1.989 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1OC 8707217 AKWKRMKFODHDSY-HSZRJFAPSA-N 486.550 1.517 0 40 JDAB CC1(C)CCc2c(cc(OCC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c3c4c(c(=O)oc23)CCC4)O1 9183773 QEUGHRIWDTUCMT-JKSUJKDBSA-N 477.535 1.038 0 40 JDAB Cc1ccc(NCCC(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1 9765795 OELXGVGMIRPEJU-UHFFFAOYSA-N 450.495 1.714 0 40 JDAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccc21 12428037 SLFCXUMWZCYUJY-UHFFFAOYSA-N 499.980 1.950 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 12908451 UHKAABXHBWPMSI-OXQOHEQNSA-N 469.585 1.499 0 40 JDAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12971505 VJYIMECKBVPJTF-UHFFFAOYSA-N 459.568 1.470 0 40 JDAB Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N[C@H]4CCS(=O)(=O)C4)cc3)CC2)c1C 13100745 CYUHYTHCNWQTJE-FQEVSTJZSA-N 491.635 1.731 0 40 JDAB CCn1cc(C(=O)N[C@H](C(=O)NCCCN2CCCC2=O)C(C)C)c(=O)c2cc3c(cc21)OCO3 13624189 RUYWNZMCCAQXIW-QFIPXVFZSA-N 484.553 1.633 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(CC)CCc1ccncc1 13734461 CJKCPXOYUSYTAZ-UHFFFAOYSA-N 467.569 1.800 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 14247035 UWJAKZSOXLFIBP-ORHBMQHOSA-N 479.603 1.319 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1 15316271 FODRFYIRRSXOFL-SIKLNZKXSA-N 496.655 1.946 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccc(F)cc2)cc1 16954989 BNFASQYOTJTGJK-UHFFFAOYSA-N 496.524 1.791 0 40 JDAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1OCC(N)=O 17054056 NMBGZKKDWXMWAI-UHFFFAOYSA-N 497.957 1.368 0 40 JDAB COc1cc2nc(CN3CCOCC3)n(CC(=O)N3CCc4sccc4C3)c(=O)c2cc1OC 22143225 IFDZLVNZNFFWNV-UHFFFAOYSA-N 484.578 1.892 0 40 JDAB COc1ccc(F)cc1CN1CCN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC1 22798183 ZHBYTQSIWNFGOD-UHFFFAOYSA-N 495.555 1.326 0 40 JDAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1 22816540 NXINBWOTQSPJAS-UHFFFAOYSA-N 469.977 1.466 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 23079907 MWGDTQKGHVURJD-DYESRHJHSA-N 483.612 1.887 0 40 JDAB CCc1ccc(C(=O)N2CCN(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1 23148064 WLAFAXLHBYWEDW-UHFFFAOYSA-N 490.651 1.601 0 40 JDAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 23845837 NHYWYUUTNSBQOI-FQEVSTJZSA-N 460.531 1.643 0 40 JDAB Cc1c2cnn(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c(=O)c2c(C)n1C 24601538 SXQLGZHQTRSXLA-UHFFFAOYSA-N 487.582 1.477 0 40 JDAB CCCn1c(N)c(C(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)n(C)c1=O 30290450 IMHVOSRAGGMENH-UHFFFAOYSA-N 477.587 1.399 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 31773028 LCCUYOQVLIIAAX-KRWDZBQOSA-N 473.550 1.235 0 40 JDAB CCC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(OC(F)F)c(OC)c2)s/c1=C/C(=O)OCC 33590580 KGEAHOUHVSNXRE-TVIWDLKKSA-N 498.548 1.997 0 40 JDAB Cn1nc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C2=O)ccc1=O 34695438 TWCXFWYCKVGMJK-GXDHUFHOSA-N 450.423 1.848 0 40 JDAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(OC)c(OC)c2)cc1 54092239 HNUCYPQZFWPBCS-RXVVDRJESA-N 453.582 1.995 0 40 JDAB COCc1cc(=O)n(CC(=O)Nc2ccc(Br)c(C)c2)c(N2CCOCC2)n1 67219934 YDTZDLGXMNTHHO-UHFFFAOYSA-N 451.321 1.936 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2cccc3ccccc23)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 83260831 TWFPJHVIRXYIGJ-KEJFTWOCSA-N 473.478 1.875 0 40 JDAB O=C1N[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21 96118426 XNUAFGCBXPOZQD-IBGZPJMESA-N 490.969 1.704 0 40 JDAB COc1ccc(CC(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)cc1C 643564151 PDMAWTDWPWIZPE-IBGZPJMESA-N 459.587 1.976 0 40 JDAB COc1ccc([C@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)Nc3nc(SC)nn32)c(OC)c1 9029569 GOSJGLGKADNROD-CYBMUJFWSA-N 458.500 1.727 0 40 JDAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9631616 BQECEZIKSCJBFX-ICSRJNTNSA-N 465.959 1.939 0 40 JDAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9661963 JJFSUEWRXKWIDQ-HXUWFJFHSA-N 470.551 1.073 0 40 JDAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC1=NCCS1 9731394 SXVVHDNUXLAQIK-UHFFFAOYSA-N 474.546 1.675 0 40 JDAB COc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9974852 MBYNLAGQJUZLMD-NXNFSMPISA-N 454.428 1.157 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)CC2)cc1 10287896 KGUUGDFEVTVSDX-UHFFFAOYSA-N 479.624 1.911 0 40 JDAB COc1cc(CNC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)ccn1 12546051 DAVOFUQNCRZVOL-UHFFFAOYSA-N 462.528 1.468 0 40 JDAB O=C1CSc2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)cc2N1 12855416 ZBODUQZWAKZHAD-UHFFFAOYSA-N 453.567 1.743 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1 12874879 PDZYFGNOSMRVJC-KXBFYZLASA-N 450.605 1.135 0 40 JDAB biogenic CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 14183453 YEMYFTRPEQKPHF-BSEYFRJRSA-N 485.541 1.790 0 40 JDAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 15197388 NAXKZOGZDFWHGF-OAHLLOKOSA-N 452.554 1.602 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 18156281 KGXYEEZLBCDRSB-NHCUHLMSSA-N 467.526 1.627 0 40 JDAB CC(C)n1c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2ccccc2c1=O 19315862 SCPHXLGFGVXNOK-INIZCTEOSA-N 464.613 1.401 0 40 JDAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)N2CCN(C(=O)c3ccco3)CC2)=C1 20219999 IWCAFGCKGQKKLO-UHFFFAOYSA-N 458.496 1.136 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 22804444 HLMRCJOTJOWDHL-QHCPKHFHSA-N 469.607 1.959 0 40 JDAB NS(=O)(=O)c1cc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc2c1CCCC2 40151804 CZWMVILUKFQMAP-UHFFFAOYSA-N 487.607 1.240 0 40 JDAB COc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1O 58003693 IESIEKMRRFQRPF-UHFFFAOYSA-N 462.524 1.410 0 40 JDAB COc1ccc(N2C(=O)CN(CCc3cc(OC)ccc3OC)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 63386482 PWJJZUUPGPEYFB-NHCUHLMSSA-N 460.552 1.769 0 40 JDAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222894189 NBJFIFNIUUBMJO-MRXNPFEDSA-N 465.547 1.759 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1 222968502 LRJKXMSXQCMUSE-SFHVURJKSA-N 461.584 1.929 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)s1 223133562 LTTUZQFLYFKEGP-GFCCVEGCSA-N 458.543 1.277 0 40 JDAB Cc1ccc(C)c(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 260890905 UVKPSVJAKJIZRW-GOSISDBHSA-N 497.639 1.903 0 40 JDAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408666119 SIPCSNONVJECHO-SNHGZMDHSA-N 454.479 1.932 0 40 JDAB CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O 643562206 JPMZINMHYQUKNU-YADHBBJMSA-N 494.592 1.574 0 40 JDAB CNC(=O)C12CCCCN(C(=O)Cn3ccnc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574363 SBWFRYUOUUSOSF-UHFFFAOYSA-N 467.570 1.943 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)CCc2ccc(F)cc2)CCCCOC[C@H](O)[C@@H]1O 643583758 KRWMXEAUGNPJFF-FIXSFTCYSA-N 468.566 1.373 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@H](CC(N)=O)N(NC(=O)c3cccc(F)c3)C2=S)cc1 2192838 HJXZIFZYUGQBGN-INIZCTEOSA-N 458.471 1.525 0 40 JDAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccco2)c1 4057445 SVKMVDLYAVXVTP-UHFFFAOYSA-N 452.496 1.545 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 8687822 DTTAPIWREMGQRB-HRAATJIYSA-N 495.985 1.260 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 9355940 DNGNDMRQOPIGFT-NRTGNBEESA-N 450.241 1.714 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)ccc21 9494124 RUQDYFUKNSPEGH-QHCPKHFHSA-N 453.520 1.975 0 40 JDAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577384 JSMXDGUJRASVIY-LJQANCHMSA-N 485.484 1.316 0 40 JDAB Cc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 9662515 JWQDLTSMGZBQEH-UHFFFAOYSA-N 461.540 1.877 0 40 JDAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nnc2N2CCOCC2)cc1 9876034 OGSNSDPUUHVWHB-UHFFFAOYSA-N 480.598 1.643 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)ccc21 9885130 AHJRXJCHHXFXNT-AWEZNQCLSA-N 498.652 1.480 0 40 JDAB O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 10050399 WEXLQXAZSQFLFI-UHFFFAOYSA-N 456.499 1.577 0 40 JDAB CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13564873 JWZUXRGOQOGNRA-NRFANRHFSA-N 483.523 1.724 0 40 JDAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1ccccc1 13687018 MAASSSAMUCWKEB-UHFFFAOYSA-N 452.554 1.919 0 40 JDAB COC(=O)c1sccc1NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 15606552 LSGVPFKTGSHABP-UHFFFAOYSA-N 454.526 1.745 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@H]([C@@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15959170 JJMPDQAERXSDPT-USOJFOEWSA-N 463.490 1.279 0 40 JDAB Cn1c(=O)c2ccccc2n2c(CN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nnc12 19534354 JOEJXQLRSWAECY-UHFFFAOYSA-N 478.987 1.803 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20030978 BDLJELBZXCWJDZ-UHFFFAOYSA-N 483.612 1.663 0 40 JDAB Cn1c(=O)c(C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(N)n(Cc2ccccc2)c1=O 23303211 MTCGWLLCUBJSSS-UHFFFAOYSA-N 489.576 1.113 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1C 23731589 HUPWCESTKZUJIX-MLGOLLRUSA-N 469.491 1.041 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1 25727373 BGFKUELBVBOMIJ-UHFFFAOYSA-N 474.004 1.915 0 40 JDAB O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 30851355 ORSZBZDUVJJYCT-UHFFFAOYSA-N 464.415 1.984 0 40 JDAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@H]2[C@@H]1C 30884035 XECZDQSVJXQCBA-DRRXZIANSA-N 467.651 1.416 0 40 JDAB biogenic,in-vitro COc1ccccc1CN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 35374727 NIYWENHKSUWDEC-VZTCAHHPSA-N 469.925 1.958 0 40 JDAB Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(c4ccccn4)CC2)N3C)cc1 35442494 JUZOFBZVPXOPQV-XFAFFCHDSA-N 490.652 1.892 0 40 JDAB biogenic,in-vitro O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 36576357 IYFLSQKRTNUGJH-RCCFBDPRSA-N 478.505 1.424 0 40 JDAB COc1ccc(CC(=O)N2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1 62564141 VVPXXHAHNCMDPW-ZVDOUQERSA-N 495.642 1.359 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1 67870865 MOVWBYOUWRUQNU-FDFHNCONSA-N 470.643 1.596 0 40 JDAB biogenic,in-vitro O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1)N1CCOCC1 96316488 FEIWGDKESIVKQB-LJQANCHMSA-N 487.651 1.964 0 40 JDAB CC1(C)O[C@H]2[C@@H](CO[C@]3(COS(=O)(=O)N4CCN(c5ccccc5)CC4)OC(C)(C)O[C@H]23)O1 104132939 ZEXXUWJZHBBSKF-VQQMMKBISA-N 484.571 1.468 0 40 JDAB C[C@H](O)[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 105379457 XSTLMEBUFXOMLV-WDEDBEGASA-N 469.881 1.370 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(CN2CCOCC2)c1 108638811 JASMJLSJVKVBNT-UHFFFAOYSA-N 473.595 1.778 0 40 JDAB O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@@H](O)[C@H]2O1)N1CCOCC1 225511312 LGCMLRGTJZXZIH-UZKILMIQSA-N 460.449 1.210 0 40 JDAB biogenic,in-vitro CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 252694480 LIGPOFQPSUGLLW-COZGXFGHSA-N 471.595 1.799 0 40 JDAB biogenic CS(=O)(=O)NCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257255329 KHBFMNOZGQRXMY-OAQYLSRUSA-N 488.006 1.126 0 40 JDAB Cc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cc(F)c(O)nc1=O)CO2 257290530 QDILYPWIWFPPGQ-HYBUGGRVSA-N 499.543 1.910 0 40 JDAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575426553 VNZHETUKWFLKCI-OALUTQOASA-N 468.553 1.002 0 40 JDAB COC(=O)C[C@@H](C(=O)CF)N(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[C@@H](C)C(N)=O 888088121 ITVGXHFZLGUPLB-QOKNQOGYSA-N 467.494 1.110 0 40 JDAB Cc1noc(C)c1C(=O)N1CC2(C1)[C@H](C(=O)N1CCN(C)CC1)c1ccccc1C(=O)N2C(C)C 1549175141 YJFCVJRGCCXGQA-QFIPXVFZSA-N 479.581 1.908 0 40 JDAB Cn1nccc1C(=O)N1CCC2(CC=CCc3ccccc3OCC(=O)NCCNC2=O)CC1 2037819015 BYCOTOLPXUCDJZ-UHFFFAOYSA-N 465.554 1.456 0 40 JDAB O=C(CCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2ccccc2c1=O)NC[C@@H]1CCCO1 4111125 MQHKDYRPUKXMSS-ZWKOTPCHSA-N 488.610 1.859 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 4257538 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COc1cc2c(cc1OC)CN(S(=O)(=O)c1cc(N3C(=O)CCS3(=O)=O)ccc1C)CC2 11906008 LJSXYZLUPDMMSO-UHFFFAOYSA-N 480.564 1.826 0 40 JDAB CSc1nnnn1-c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 12526362 ANGRQXIBUXWSBR-UHFFFAOYSA-N 496.596 1.206 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C(N)=O 12557888 IHXYCXSJFGRDJX-UHFFFAOYSA-N 475.571 1.000 0 40 JDAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1 13002497 RNLYOKCIRKOIJL-UHFFFAOYSA-N 494.913 1.326 0 40 JDAB CN(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 13117341 KMDINHWPVVPSMU-CVDCTZTESA-N 455.536 1.322 0 40 JDAB COc1ccc(CC(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1OC 14164494 NMXBDHCGLCPBSH-OAQYLSRUSA-N 480.565 1.312 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCc3ccccc32)cc1 16954973 IHHMSPGMSYUOLH-UHFFFAOYSA-N 490.545 1.925 0 40 JDAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1 19961809 IQIRZUYUXABYEG-HSZRJFAPSA-N 481.572 1.866 0 40 JDAB CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 19961928 RYUWQFDOILVGNB-KRWDZBQOSA-N 456.374 1.287 0 40 JDAB C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12 20467216 JMVJKVAYILRPFN-YWHDMBOESA-N 487.645 1.483 0 40 JDAB biogenic,in-vitro CCn1c(=O)c2ccccc2n(CC(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)c1=O 25060950 AMYNOAZLRLNXJC-GASCZTMLSA-N 457.556 1.888 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NC)C4)sc3c2=O)cc1 33141094 DMKIMYDEODPSIX-HNNXBMFYSA-N 498.565 1.631 0 40 JDAB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccco3)nnc12 33169986 LFCLJTLKQJHCGR-UHFFFAOYSA-N 468.539 1.960 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2 35626988 BRRKBVXNMAJZMQ-LBPRGKRZSA-N 468.509 1.215 0 40 JDAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CCN2CCN(c3ccccc3)CC2)n(C)c1=O 61971127 CZPKXTGOKBUOSZ-UHFFFAOYSA-N 498.591 1.480 0 40 JDAB Cn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337748 WHGQNIJTJQLJIZ-UHFFFAOYSA-N 465.963 1.390 0 40 JDAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC 101169902 WVHNGSMLXSKIQV-UXHICEINSA-N 467.438 1.407 0 40 JDAB O=C1CCCN1c1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224318137 DJHFOBNYDBPMJU-UHFFFAOYSA-N 493.607 1.955 0 40 JDAB CC1(C)CC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)CO1 257274334 NKNYGGYVBCNREA-UHFFFAOYSA-N 451.589 1.927 0 40 JDAB COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)Cc3ccccn3)CC2)cc1 585106531 WXHVYYBNYROMPL-UHFFFAOYSA-N 461.522 1.364 0 40 JDAB CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCC2)NC(=O)c2cc(Cl)ccc2OC[C@@H](C)N(C)C1=O 643560151 NAIJRVDHMYWWSM-IBZMOEQTSA-N 493.004 1.877 0 40 JDAB CC(=O)N1c2ccccc2[C@]2(O)C[C@@H]3C(=O)N(C(=O)c4ccccc4N(C)C)[C@H](C)C(=O)N3[C@H]12 1772591616 IBOZTVNDYCXXKZ-VPAMFNPKSA-N 462.506 1.305 0 40 JDAB CC(=O)N1CCN(Cc2c(C)n[nH]c2C)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971346 RMDHJPTWAPSBEY-WXFUMESZSA-N 466.623 1.417 0 40 JDAB COc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 1379323 ZKRLBIYKDJLRFS-HXUWFJFHSA-N 481.596 1.415 0 40 JDAB Cc1csc(NC(=O)[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)n1 2632373 BNBLKXOAOCKOKQ-QGZVFWFLSA-N 466.585 1.866 0 40 JDAB CCn1ncc(Br)c1C(=O)N[C@H]1C(=O)N2C(C(=O)NCC(C)C)=C(C)CS[C@@H]12 2784466 LUXCYVQDBQAZHO-SGTLLEGYSA-N 470.393 1.725 0 40 JDAB Cn1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c(C(N)=O)n1 2797606 IPTNQJVKRAFMNO-UHFFFAOYSA-N 462.315 1.099 0 40 JDAB CC(C)NC(=O)NC(=O)COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 3344481 HIEJSODUOGVUOK-GOSISDBHSA-N 477.514 1.719 0 40 JDAB CCOC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)O 5707230 KLJJMVYASUMVTJ-IRXDYDNUSA-N 466.487 1.537 0 40 JDAB CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1 8801949 MKIQXWPGKZFXOY-UHFFFAOYSA-N 468.514 1.887 0 40 JDAB Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8991083 PKGMIPKHHTWFMG-MSOLQXFVSA-N 459.520 1.851 0 40 JDAB CC(=O)NCSC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 9013110 IYDLBYSWONWDDX-OALUTQOASA-N 484.534 1.282 0 40 JDAB biogenic C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1=O 9170598 FMAAWTQFFULYDZ-QFIPXVFZSA-N 471.491 1.387 0 40 JDAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C)cc1C 9592192 UHVHTJICRJOTIZ-MNVIUDHYSA-N 451.472 1.338 0 40 JDAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9745057 QRCXLLZAMTXOMH-HNNXBMFYSA-N 494.570 1.176 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 13031487 PXYDGEUQKAXXIJ-UHFFFAOYSA-N 466.510 1.612 0 40 JDAB COc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1OC 15012415 ZQWOZSBHAMKJLN-UHFFFAOYSA-N 473.507 1.819 0 40 JDAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCOCC2)cc1 19211213 ROMNAKHYLOIEKM-JOCHJYFZSA-N 494.577 1.984 0 40 JDAB CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C 19796028 PFOLLRNADZZWEX-VODCLGIDSA-N 465.528 1.296 0 40 JDAB biogenic COc1cccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)c1 19819066 CDQUKKZKXYZOBS-OAQYLSRUSA-N 473.551 1.565 0 40 JDAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20033585 UZMFVPALWNFQJQ-UHFFFAOYSA-N 481.596 1.806 0 40 JDAB CNC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C(=O)OC)c3ccccc3Cl)CC2)cc1 22287336 TURMDMDJSFOUIX-IBGZPJMESA-N 465.959 1.920 0 40 JDAB CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22406114 RSVWSTUWKOZSPW-UHFFFAOYSA-N 466.542 1.486 0 40 JDAB CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 24750064 ZFVXURBAUPFVDZ-UHFFFAOYSA-N 450.542 1.405 0 40 JDAB C[C@@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 32910814 ZSIDIGZRLQCKCX-OAHLLOKOSA-N 472.523 1.990 0 40 JDAB CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 36370487 YDSQYMGEEMAGBN-UHFFFAOYSA-N 495.367 1.464 0 40 JDAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 36386796 FHPVXVAFLUINRA-DVECYGJZSA-N 480.565 1.834 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287604 HATYENHBOYQFTE-OAQYLSRUSA-N 468.510 1.917 0 40 JDAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)OCc3nnnn3-c3ccc(S(C)(=O)=O)cc3)C2)cc1 95954530 PFKGCMQQRKDCNJ-GOSISDBHSA-N 483.550 1.970 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@@H](O)c1ccccc1 101502125 ARWMZNMMCWFBGZ-ZWCUEREDSA-N 491.585 1.876 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc21 105678002 JYSROLVWLITDBN-IAGOWNOFSA-N 462.524 1.300 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1 223886224 FOLYWDVKKUNZIV-UHFFFAOYSA-N 485.584 1.650 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224493629 XJLHXTIVQGDWNL-UHFFFAOYSA-N 486.568 1.082 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408601592 AQNPIIXBVQLCBV-UHFFFAOYSA-N 480.495 1.682 0 40 JDAB CO[C@]1(c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 504672368 YIVKIDWTTVMRBY-POTYRQCXSA-N 480.941 1.372 0 40 JDAB CCOC(=O)c1ccc(NC(=O)N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 585162585 MUEWBBMRGHESRF-INDMIFKZSA-N 466.443 1.136 0 40 JDAB O=C1NCCOCCCCC2(CCN(C(=O)CN3CCOCC3)CC2)COc2ccccc21 643571638 NOIHTYXMWHTMMZ-UHFFFAOYSA-N 459.587 1.937 0 40 JDAB CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)[C@H](N)C(C)C)CC2 2037819018 DWYLEAOJYZSVCX-CLAROIROSA-N 476.662 1.981 0 40 JDAB Cc1cc(C)cc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)c1 3251877 UCXADIFFZVXKFG-UHFFFAOYSA-N 477.546 1.957 0 40 JDAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)CN1C(=O)CSC)C(C)C 3838914 RTJQWWITIXUNFH-XYJFISCASA-N 456.609 1.265 0 40 JDAB biogenic,in-vitro CCC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1C 6149006 UYZNPLDOEGWZJL-UHFFFAOYSA-N 458.544 1.841 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1S(=O)(=O)N1CCOCC1 8861227 VWIJVLSPEOUWAJ-DEOSSOPVSA-N 498.561 1.348 0 40 JDAB Cn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1[C@@H]1COc2ccccc2O1 9126382 KNJJSZKXSFRHGI-HNNXBMFYSA-N 472.527 1.706 0 40 JDAB CC[C@@H](C(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC(=O)OC)c1=O)c1ccccc1 9254617 MAXNCBORBNRAJD-LJQANCHMSA-N 493.516 1.733 0 40 JDAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C)C)c(=O)c2cc3c(cc21)OCO3 9340845 RVTMQZXZRUNCCH-FQEVSTJZSA-N 478.549 1.769 0 40 JDAB CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9684529 YVWLHFALPXHYCX-HSZRJFAPSA-N 489.594 1.544 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1 9764180 MLLNODHTGDEJCR-JOCHJYFZSA-N 475.542 1.826 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)Cc3csc(N4CCCC4=O)n3)CC2)cc1 9986455 LJCZWDLBJPBAAM-UHFFFAOYSA-N 491.595 1.337 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc2[nH]c(=O)[nH]c2c1 12585333 ZHNPBKWHRYXISD-UHFFFAOYSA-N 471.495 1.577 0 40 JDAB C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12865201 IMSLYLYFBKDEEF-MAUKXSAKSA-N 451.545 1.508 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1C(N)=O 12929041 ZHMKTHCKYDTKLM-UHFFFAOYSA-N 455.334 1.033 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3F)CC2)cc1 13371739 ANSWSMKDUCHFRO-SFTDATJTSA-N 468.572 1.596 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 15557523 CJFAUSMNPNALFQ-UHFFFAOYSA-N 477.608 1.620 0 40 JDAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16021367 PGTOZFXSRUKCPY-QYUDBREXSA-N 470.888 1.665 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)NC(=O)NC1 16209656 FDGCQZMNDHGYHO-UHFFFAOYSA-N 485.946 1.801 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)n2)cc1 19533811 SGVZKQNUIRGXEY-UHFFFAOYSA-N 454.535 1.426 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)c(C)c1 20004899 AUGQFCLFMMUVBG-JOCHJYFZSA-N 459.612 1.950 0 40 JDAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)Oc2ccc(Cl)cc21 20036053 YONMUORHRXFKII-LJQANCHMSA-N 479.942 1.978 0 40 JDAB COc1c2c(cc3c1[C@@H](CC(=O)c1c(O)n(Cc4ccccc4)c(=O)[nH]c1=O)N(C)CC3)OCO2 20113071 WNFMJXKYHBZBGV-MRXNPFEDSA-N 479.489 1.830 0 40 JDAB biogenic CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1 20354948 FINISRBVEBXRBW-UHFFFAOYSA-N 460.922 1.399 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N3CCc4cc(S(N)(=O)=O)ccc43)CC2)c1C 22914603 RGOFQLBOULQLQC-UHFFFAOYSA-N 485.610 1.096 0 40 JDAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 23138458 MMMLJASODJMLKB-UHFFFAOYSA-N 472.592 1.919 0 40 JDAB NC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 23707714 PCILTARRWOTSDV-OAQYLSRUSA-N 456.568 1.808 0 40 JDAB COc1ccc(CN2CCN(C(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)CC2)cc1 23907874 KZMFSVREIFNJPL-UHFFFAOYSA-N 481.582 1.908 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H]([C@@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 35363898 ZOBOOOFWKKFYKT-IOYZJNKASA-N 463.490 1.334 0 40 JDAB biogenic COc1cccc(CN(C[C@@H]2CCCO2)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 58015200 ITXYEISSANENDI-MJGOQNOKSA-N 463.556 1.368 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)nc(O)n3-c2ccccc2)cc1 95483857 QQFCYVYDRISIAF-IBGZPJMESA-N 480.424 1.935 0 40 JDAB CCOC(=O)N1CCc2nn(CC(=O)NCCc3ccc(OCC)c(OCC)c3)c(=O)cc2C1 96105726 MBRYQXVULJLAAV-UHFFFAOYSA-N 472.542 1.914 0 40 JDAB CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 225695409 JKQCXZQIWWVLNI-UHFFFAOYSA-N 467.594 1.778 0 40 JDAB C[C@@H](C(=O)O)[C@@H](CCCCCCCCCCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 514288119 PKEIANRJWPKSML-KNWRSMELSA-N 478.623 1.954 0 40 JDAB biogenic,in-vitro CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 989401 IDHMEXJBQWNEMP-RUZDIDTESA-N 476.441 1.725 0 40 JDAB biogenic CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1 3289178 ONJPKHRHNPKJLG-UHFFFAOYSA-N 470.507 1.337 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCn1nnc2ccccc2c1=O 3374416 KQGIFBCKIQVLQJ-YBJDMEARSA-N 463.903 1.524 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)cc1 6577180 HWDPIIKORRDSRW-UHFFFAOYSA-N 470.555 1.594 0 40 JDAB aggregator COc1ccccc1CNC(=O)Cn1c(=O)c2sccc2n(CC(=O)NC2CCCCC2)c1=O 9186443 IIKIGXMFONZXJC-UHFFFAOYSA-N 484.578 1.999 0 40 JDAB COc1ccc(/C=C(/NC(C)=O)C(=O)NCCNC(=O)/C(=C\c2ccc(OC)cc2)NC(C)=O)cc1 9310871 OLEBBVULPJDQLV-DFEHQXHXSA-N 494.548 1.590 0 40 JDAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9491699 ZXLLQLAPLZDJCK-UHFFFAOYSA-N 475.567 1.734 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1 9493014 DTPGHDLLXDITMG-UHFFFAOYSA-N 489.550 1.739 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1 9570158 USTDWDGMYZLGMH-VQHVLOKHSA-N 473.551 1.705 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2O1 9743622 NOYFMSZKGJKNCA-QGZVFWFLSA-N 495.941 1.287 0 40 JDAB COc1ccccc1Nc1nc(N)nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)n1 9871206 ASKUQMKFLPKZNB-LLVKDONJSA-N 463.545 1.859 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CC1 10662029 XAHJLMIYASZYBB-UHFFFAOYSA-N 450.542 1.872 0 40 JDAB NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc3c(c2)OCCO3)c1N 12467045 XAYBILCWXGFYSV-UHFFFAOYSA-N 485.497 1.698 0 40 JDAB CN(C)C(=O)c1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 12543482 WFYUVJWNTLSHHR-UHFFFAOYSA-N 464.975 1.987 0 40 JDAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2ccncc2)CC1 12602690 WZFIXSFYWGJTKD-UHFFFAOYSA-N 453.568 1.587 0 40 JDAB C[C@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12906455 LXVYOVWGJMYTSE-AWEZNQCLSA-N 455.492 1.787 0 40 JDAB CCOC(=O)N1CCN(C(=O)C2CCC(CNC(=O)CNC(=O)c3ccccc3)CC2)CC1 13624417 URWUGTWUORWIPF-UHFFFAOYSA-N 458.559 1.640 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13727515 VBMOOCZKFBDERO-UHFFFAOYSA-N 452.510 1.977 0 40 JDAB Nc1c(C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c(=O)[nH]c(=O)n1C1CC1 14076566 AMRHDIFMCCHCBX-LBPRGKRZSA-N 474.568 1.928 0 40 JDAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1 14417126 KWMXDOBLIVQZJR-UHFFFAOYSA-N 477.587 1.515 0 40 JDAB COC(=O)c1ccc2c(=O)n(CC(=O)NCCN3CCN(c4ccccc4)CC3)c(S)nc2c1 16942332 IGQGNGILXGJTQT-UHFFFAOYSA-N 481.578 1.410 0 40 JDAB CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 19831166 HIBCOKBOBBRNMT-UHFFFAOYSA-N 474.583 1.455 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 21847472 FLYASPVCBOXOJZ-UHFFFAOYSA-N 486.594 1.956 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1C 22268670 RWNNJDBEMLGDLT-QFIPXVFZSA-N 475.611 1.732 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)[C@H]1CCS(=O)(=O)C1 22419195 PGGKBAAMNDAAPT-RISCZKNCSA-N 493.611 1.208 0 40 JDAB CCc1nnc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)s1 22908883 XAFNLLHDYYIXIQ-UHFFFAOYSA-N 450.590 1.209 0 40 JDAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)s1 23141880 FDZMXFWAEHHDRK-UHFFFAOYSA-N 474.612 1.765 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1=O 23949456 DPRLITQUGQALSZ-XMMPIXPASA-N 463.494 1.158 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 25055058 AJHWBNDVRSVLNE-WMZOPIPTSA-N 489.550 1.483 0 40 JDAB O=C(CNC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)NCCN1CCOCC1 48325526 AVACZFHRTZSQMY-UHFFFAOYSA-N 458.519 1.313 0 40 JDAB NC(=O)C1CCN(C(=O)CCc2nc(-c3ccc(I)cc3)no2)CC1 225839532 UPOCIJRCYHJVMB-UHFFFAOYSA-N 454.268 1.998 0 40 JDAB Cn1cc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)ccc1=O 585286727 QNXWCWQROFVVIK-DEOSSOPVSA-N 489.956 1.578 0 40 JDAB CCCCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nc2c1c(=O)n(C)c(=O)n2C 6162153 ABGIPSPDYYLOBX-UHFFFAOYSA-N 480.572 1.516 0 40 JDAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6905057 BBASZYKQBTWLES-KRWDZBQOSA-N 475.502 1.703 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 8861045 HGQCJLYKJKDBTO-WMZHIEFXSA-N 455.536 1.982 0 40 JDAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O 9113801 CWZHFTJLTDRRTO-YTIHOSAGSA-N 472.523 1.192 0 40 JDAB Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9183689 UVSVSUJUFGGSAR-OALUTQOASA-N 475.563 1.946 0 40 JDAB CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(C[C@@H]4CCCO4)c(=O)c32)c2ccccc21 9189953 QPWAJARMTBIKQX-MQNRADLISA-N 465.506 1.724 0 40 JDAB COCCn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)c(C)n23)n(C)c1=O 9243589 ZEEMDAOQCZYLIC-UHFFFAOYSA-N 455.515 1.673 0 40 JDAB CCc1ccc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)cc1 9633484 IQSMFGDZXHRMPJ-UHFFFAOYSA-N 479.489 1.416 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)ccc1OC 10793088 ZLVOHWXDQFTYBH-UHFFFAOYSA-N 450.469 1.560 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 12688669 NNIUTVVTMCHJMP-GOSISDBHSA-N 480.612 1.807 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12 12783056 HOHWMKIUYYKZIM-GFCCVEGCSA-N 475.914 1.645 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 12796043 GGAROODIESUNLX-MRXNPFEDSA-N 479.603 1.654 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2cc(C)ccc2Cl)c(=O)[nH]c1=O 12937968 QRWUBDZQKHTATM-UHFFFAOYSA-N 496.948 1.482 0 40 JDAB CCn1c(=O)c(=O)n(C[C@@H](O)COCc2ccc(Cl)cc2)c2cc(S(=O)(=O)N(C)C)ccc21 12943871 PONJAAJAKAPOHE-QGZVFWFLSA-N 495.985 1.665 0 40 JDAB O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12974545 IMMVCFUEFVJUKC-UHFFFAOYSA-N 466.563 1.808 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)C1 13041167 ROVGSEPOHCFBAD-FQEVSTJZSA-N 465.616 1.720 0 40 JDAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(F)cc1 13108852 ACBOQQKAEAEQSJ-UZLBHIALSA-N 457.502 1.870 0 40 JDAB COc1ccc(NC(=O)CN2CCN(c3ncccn3)CC2)cc1S(=O)(=O)N1CCCCC1 16483543 JVWVZHFULULIOH-UHFFFAOYSA-N 474.587 1.421 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 16794053 JTPONJWRKWAJPV-YWZLYKJASA-N 459.524 1.907 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCNC(=O)c1cccs1 19165341 ICDDBZYQEITPPF-UHFFFAOYSA-N 467.569 1.926 0 40 JDAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 20768722 OJOLBTKHRNWKBL-UHFFFAOYSA-N 481.596 1.708 0 40 JDAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCCN2CCOCC2)cc1 22232846 FWYGTCBUPPAIAQ-UHFFFAOYSA-N 465.547 1.619 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccnc1-n1cccn1 25009680 OCASWTNEFMUXNS-UHFFFAOYSA-N 468.539 1.519 0 40 JDAB COc1ccc(OCCN2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 32678526 KSOVNJLJQKJBKT-QGZVFWFLSA-N 465.547 1.724 0 40 JDAB C[C@H](OC(=O)c1ccccc1CN1C(=O)CNC1=O)C(=O)N1CCN(Cc2ccccc2)CC1 32893212 FLIKXWBCPOODJP-SFHVURJKSA-N 464.522 1.628 0 40 JDAB Cc1cccc(NC(=O)CN(CCN(C)C)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1 35314301 VYNUGEUGYQGBSH-UHFFFAOYSA-N 494.639 1.627 0 40 JDAB COC(=O)CCCNC(=O)[C@@H](CCSC)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1 46086441 NXBDZHZSFVQSIP-MRXNPFEDSA-N 483.587 1.131 0 40 JDAB Cc1nn(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(=O)c2noc(C)c12 62591941 SHTANOPSRGKUGT-UHFFFAOYSA-N 482.360 1.728 0 40 JDAB CC[C@@H](C)N(C(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1)[C@@H]1CCS(=O)(=O)C1 95956093 WDVRQMMJDRCCKR-NHCUHLMSSA-N 478.659 1.674 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 100025301 LQUOFIYDQCWQOO-DEXNDLTESA-N 450.241 1.714 0 40 JDAB Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@@H](O)[C@H]2O1 225519916 BRESQAWNACJWKU-UULNXAQQSA-N 484.475 1.401 0 40 JDAB biogenic,in-vitro CS(=O)(=O)NCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257326592 WXUKNXSMRSESQY-UHFFFAOYSA-N 488.006 1.126 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2 260572235 LQMOYHCUYCUURN-QGZVFWFLSA-N 475.567 1.777 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2 260855943 GTNDSJKMVSQJQH-MRXNPFEDSA-N 493.557 1.916 0 40 JDAB COC(=O)C[C@@H](c1cccc(OCC(N)=O)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418635 OCBWUDZISPZOKK-SFHVURJKSA-N 454.483 1.387 0 40 JDAB CCc1nnsc1C(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1 643564152 PDWFTFNHNNKOLC-HNNXBMFYSA-N 451.593 1.534 0 40 JDAB CN1CCCN(C(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)CC1 643575208 HPCBWZDHVJGARW-UHFFFAOYSA-N 467.570 1.804 0 40 JDAB Cc1cc(C)c(OCCNC(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c1 2037879617 HJNFHIXZWLPBMA-VXKWHMMOSA-N 485.581 1.583 0 40 JDAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 8776240 YOZIHMJVCFWCQS-DENIHFKCSA-N 481.513 1.843 0 40 JDAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1 9427885 XNFRIDPUFPJKSD-UHFFFAOYSA-N 450.473 1.865 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 11997572 ZRYVEUXIJISFSA-QGZVFWFLSA-N 453.542 1.462 0 40 JDAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12648997 KGZKQYWICOBQOL-UHFFFAOYSA-N 485.518 1.639 0 40 JDAB CCCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)[C@@H]1CCS(=O)(=O)C1 12748421 XVFPSTJJYWEORJ-DLBZAZTESA-N 458.602 1.522 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c(C)c1 12868110 KXMXXIXBNURUHE-UHFFFAOYSA-N 462.572 1.309 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O 12888224 WXZHZRKNDDNTEA-NBJYBMASSA-N 494.548 1.594 0 40 JDAB biogenic Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2ccccc2c1=O 13120665 XGEHCVMYVNEQRH-UHFFFAOYSA-N 452.945 1.795 0 40 JDAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(Cl)c2)C1=O 15858349 CYDGYCDNMNVDPQ-GFCCVEGCSA-N 485.971 1.272 0 40 JDAB CCn1c(=O)n(C[C@@H](O)COc2ccc(C(C)=O)cc2)c2cc(S(=O)(=O)N(C)C)ccc21 23148930 IQZCZWDJFWJGLV-QGZVFWFLSA-N 461.540 1.716 0 40 JDAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)NC(=O)NCCc1cccs1 29142850 IZHQBICJBDUORQ-LJQANCHMSA-N 458.540 1.243 0 40 JDAB COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c(OC)c1 31772996 KBAIUGGVDYUSSK-INIZCTEOSA-N 475.566 1.465 0 40 JDAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)N3CCC(C(N)=O)CC3)c2)c2c(c1=O)CCCC2 46027823 ZRRRAWREUAVXHW-UHFFFAOYSA-N 474.583 1.704 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccco1 101487676 ALBSGJGSCWBLSY-IYBDPMFKSA-N 451.520 1.936 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)cc1 103504506 XEKATZAZTWTYBF-IEBWSBKVSA-N 471.579 1.904 0 40 JDAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224076161 GIKSLDBWNYGKCW-IBGZPJMESA-N 460.600 1.895 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 247828673 KHUAMRHIACJIPJ-SMOZNVCYSA-N 451.454 1.420 0 40 JDAB CN(C)c1cc(N2CCC[C@@](O)(CNCc3ccc(OCCN4CCOCC4)cc3)C2)ncn1 585271614 GJTPLTJRIITVQK-RUZDIDTESA-N 470.618 1.375 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N3)cc1 1875702 ZABBPBWUBUWLQK-HXUWFJFHSA-N 478.358 1.813 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 2664543 TYQYTVNVJKFPQZ-QHCPKHFHSA-N 470.551 1.295 0 40 JDAB Cc1c(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C 3367116 TWBWGTAQEDXECW-XMMPIXPASA-N 461.478 1.653 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)cc1 3442959 FQXDGXAHCRVPKM-UHFFFAOYSA-N 451.448 1.105 0 40 JDAB CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 4374066 GXQYSJKMZXMBCF-GCJKJVERSA-N 477.583 1.907 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1)C2=O 8705505 DFXLBQZTCCTPFN-BJCXIENYSA-N 494.545 1.961 0 40 JDAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)n1 8916379 AAYYGKKBGVFCAO-AWEZNQCLSA-N 487.987 1.762 0 40 JDAB COc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)Cc1ccccc1 9124822 FLCBPQYIHLFCDI-OAQYLSRUSA-N 466.581 1.823 0 40 JDAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1 9129160 RQLCIAHHHCHABM-QRFVXNFXSA-N 492.532 1.555 0 40 JDAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCCO2 9386091 AQGQINNEFNAMFR-FATZIPQQSA-N 477.481 1.078 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1 9464483 XRBDWVJQMPQUKY-UHFFFAOYSA-N 460.464 1.821 0 40 JDAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1 9573869 FOKFEICGUMBLMW-UHFFFAOYSA-N 499.527 1.684 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3)S(C)(=O)=O)CC2)cc1 10287870 KEYIQCNXKVPXTD-UHFFFAOYSA-N 451.570 1.294 0 40 JDAB CCOc1ccc(NC(=O)[C@H](C)NC(=O)c2ccco2)cc1S(=O)(=O)N1CCOCC1 11357518 YVXGAAIRWDCAOZ-AWEZNQCLSA-N 451.501 1.456 0 40 JDAB CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1 12586540 IEHGPXPNCWDNQK-UHFFFAOYSA-N 453.561 1.230 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(CCOc3ccccc3)CC2)cc1 12678164 HALJHNPFJVIVOZ-UHFFFAOYSA-N 474.583 1.537 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cccc(I)c1 12783771 QMBVASXRNJQUAD-ZDUSSCGKSA-N 450.298 1.057 0 40 JDAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12811763 UPSYBBPLLZJUAT-IBGZPJMESA-N 475.640 1.627 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12851787 JENFQUMHTHTIQI-NVXWUHKLSA-N 459.524 1.295 0 40 JDAB Cc1cc(C(=O)CN2CCC(C(N)=O)CC2)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12 13041102 WXTASPCBLGMVSS-UHFFFAOYSA-N 450.499 1.105 0 40 JDAB COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)o3)CC2)c(C(=O)OC)c1C 13074944 ZLJAMNAZXPBKNR-UHFFFAOYSA-N 486.528 1.361 0 40 JDAB COC(=O)Cn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n(C)c3nc12 13735273 OJEDZBKZTJLBQC-UHFFFAOYSA-N 450.282 1.986 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)CCO3)CC1 14023470 ZXWBXYXFYAAQJP-UHFFFAOYSA-N 487.578 1.406 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)nc1 22201186 SUPBLPQANFJSSU-SFHVURJKSA-N 464.613 1.441 0 40 JDAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 22405912 XEWZLJUNHALKTO-CVEARBPZSA-N 464.613 1.588 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 22607555 ROWZHUMUOLCXDE-AYMMHLMVSA-N 457.870 1.527 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)CN2C(=O)[C@H](c3ccccc3)N(Cc3ccccc3)C2=O)CC1 32818833 BNTBBTCWMBVDDE-NRFANRHFSA-N 470.551 1.296 0 40 JDAB COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@H](C)C(=O)N3CCN(C(C)=O)CC3)CC1)CC2=O 57773392 LBORTBFZAZDMKZ-VOIUYBSRSA-N 457.527 1.491 0 40 JDAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)CC1 67226390 CTGOCPNATDUCTE-UHFFFAOYSA-N 484.582 1.114 0 40 JDAB COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67689574 JCHCYRPKNGUMMF-OAQYLSRUSA-N 484.509 1.536 0 40 JDAB COc1ccccc1NC(=O)Cc1noc(COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)n1 102323199 AXUQURLZMCGSQS-ZIAGYGMSSA-N 456.455 1.478 0 40 JDAB CCOC(=O)C1CCN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 223770536 FAMZFWXPQJBCCF-UHFFFAOYSA-N 454.545 1.806 0 40 JDAB CS(=O)(=O)NCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257255328 KHBFMNOZGQRXMY-NRFANRHFSA-N 488.006 1.126 0 40 JDAB COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)cc1 408578322 KSYMMIHURKFAMT-IBGZPJMESA-N 496.564 1.514 0 40 JDAB COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)CC[C@H](N)C(N)=O)CC2)c1 643589190 PSDGHSALDFHMGS-DEOSSOPVSA-N 495.624 1.875 0 40 JDAB Cc1nn(C)c(C)c1S(=O)(=O)N1CCN2CC(=O)Nc3cc(-c4cnn(C)c4)ccc3OC[C@@H]2C1 1772594708 UBFKJLLMJMHROZ-IBGZPJMESA-N 499.597 1.143 0 40 JDAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 2633463 DOVYINBVTXESEY-SFHVURJKSA-N 485.971 1.957 0 40 JDAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cn(C)nc3C(=O)NCc3ccco3)C2)cnn1C 2732832 JQNIHXZUHKIDLI-HNNXBMFYSA-N 489.558 1.024 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 3339811 XGNFXZLWXIQYOH-UHFFFAOYSA-N 463.903 1.967 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c(=O)n(C)c1=O 3376407 VIAFZKNHOWLZEL-UHFFFAOYSA-N 496.863 1.160 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(C(F)(F)F)C(=O)N2 3622577 ZWYGNFYYHLMPME-OAHLLOKOSA-N 451.188 1.531 0 40 JDAB COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)cc1 8445408 SMCNCNPURZKJMG-NRFANRHFSA-N 474.395 1.983 0 40 JDAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1 9354703 AWPDRBXKMDKXQN-UHFFFAOYSA-N 475.523 1.448 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5OC)CC4)ncnc32)cc1 9850266 HOSBDPBWLPBJRH-UHFFFAOYSA-N 475.509 1.955 0 40 JDAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CN3CCN(c4cccc(C)c4C)CC3)C2=O)c1 12635164 AHJQXLWFFWMHGC-RUZDIDTESA-N 465.554 1.932 0 40 JDAB COc1ccc(NC(=O)CNC(=O)c2ccc(OC(F)F)cc2)cc1S(=O)(=O)N(C)C 12773216 HEXHVZRFYGXOPZ-UHFFFAOYSA-N 457.455 1.915 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(CCC(N)=O)c2ccc(OC)cc2)c1 13009732 WPILLUPQHWWMPG-UHFFFAOYSA-N 450.469 1.339 0 40 JDAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N([C@H]3CCS(=O)(=O)C3)[C@H](C)CC)CC2)cc1 13038619 QDIVRZQWCXGQLB-CTNGQTDRSA-N 499.699 1.760 0 40 JDAB O=C1N[C@@H](CCc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 13101552 CJCMMOLIHLEIQA-IBGZPJMESA-N 478.521 1.782 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13115140 FFZAQVVVLYRFKC-GZTJUZNOSA-N 488.591 1.260 0 40 JDAB CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)NCc1ccc(Cl)cc1 13150166 GFQWIPNTROZFDB-UHFFFAOYSA-N 466.991 1.284 0 40 JDAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc3c(c2)OCO3)cc1 13372047 CMUJUHXGMINAFY-PXNSSMCTSA-N 453.538 1.543 0 40 JDAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)c(C)c13)CCC(C)(C)O2 13690623 XYFZMHJESBTIEN-HZPDHXFCSA-N 479.551 1.420 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O 14084724 YDJKATYTVXPBRA-CXUHLZMHSA-N 489.598 1.137 0 40 JDAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H](c1ccccc1)N1CCOCC1 14112768 IHTJKQNCLPWZKW-PXDATVDWSA-N 486.638 1.571 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)c(=O)[nH]c1=O 18415285 AWMLBXPUYQCHPX-QHCPKHFHSA-N 470.530 1.047 0 40 JDAB C[C@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 18524159 NJBBIEIDTZPLPV-IBGZPJMESA-N 499.589 1.887 0 40 JDAB NC(=O)c1cc(Cl)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 19042966 FWRNAMNZAMXXOB-UHFFFAOYSA-N 467.931 1.155 0 40 JDAB O=S(=O)(NNc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccc2nsnc12 19079723 IWLGAVYGFZOMLE-UHFFFAOYSA-N 454.559 1.566 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)CC2)c1C 22793571 GPHAYELHWWHJJW-UHFFFAOYSA-N 487.626 1.463 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)NCc3cccnc3)c(=O)c2cc1OC 32124025 KZXMIBSERWTKLJ-KRWDZBQOSA-N 485.566 1.363 0 40 JDAB biogenic C[C@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)N1c2ccccc2NC(=O)C1(C)C 32774517 NJVITAGDZDIQPL-ZDUSSCGKSA-N 458.496 1.180 0 40 JDAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c(Cl)c1 38828099 GNSKMANXHWJPIT-GFCCVEGCSA-N 458.906 1.498 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](NC(=O)OC2CCCCC2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 103400564 ARWUCSPNSYGWNY-UTBUEMAESA-N 473.475 1.128 0 40 JDAB biogenic,in-vitro CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)ccc1OCC(=O)N1CCOCC1 106742576 WNPLPJKEGSIVSG-BOPFTXTBSA-N 464.496 1.532 0 40 JDAB Cc1ccccc1Cn1ccc(NC(=O)[C@@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)n1 208532577 MVVDQEBPAONHAU-OALUTQOASA-N 457.560 1.500 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222842100 LDRDOCIRSVGWQP-MRXNPFEDSA-N 493.582 1.642 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)c2ccccc2O1 226047439 RUYYJAXRSFNLOO-SFHVURJKSA-N 468.915 1.936 0 40 JDAB Cc1cc(=O)n(CC(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)c2c(C)cccc12 257270974 MWJVCLPHBKXOEE-CVDCTZTESA-N 491.610 1.069 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1OC 408654588 KLHMEBKYSCKIOP-INIZCTEOSA-N 498.492 1.337 0 40 JDAB O=C(c1c(-n2cnnn2)sc2c1CCC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 524733046 OGFKAKVYMKHNFU-KRWDZBQOSA-N 466.523 1.337 0 40 JDAB CC[C@@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC(C)C)NC(=O)c2ccccc2OCCN(C)C1=O 643561868 JSJDYQIGMWDXHX-MMOPVJDHSA-N 460.575 1.329 0 40 JDAB Cc1noc(C)c1CN1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 643586554 PWQBXJGJRCUYQA-YTFSRNRJSA-N 479.549 1.268 0 40 JDAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3cnn(C)c3)C2)n(-c2nc3ccccc3[nH]2)n1 2332241708 WRPINVBYPNXYHD-MORSLUCNSA-N 456.532 1.161 0 40 JDAB CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@](NS(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2 2394181 JZRJCJDJIVFTNX-MRXNPFEDSA-N 480.852 1.534 0 40 JDAB COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c(=O)n1C2 4150055 LWUAWHKFLQWWTJ-DLBZAZTESA-N 488.566 1.590 0 40 JDAB biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1 8777045 OVCRWIYXHXVFGS-IBGZPJMESA-N 452.490 1.789 0 40 JDAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8894441 ASULKRPCKWJEDG-UZUQRXQVSA-N 469.519 1.437 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)CC1 9467896 LIWRCKSDTZEXBA-UHFFFAOYSA-N 456.475 1.653 0 40 JDAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(=O)n(C)n2)ccc1N1CCOCC1 9715835 VLFDHXDUPWWDLK-UHFFFAOYSA-N 499.549 1.679 0 40 JDAB NC(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 9793545 SSNSVXJWGLFSAG-UHFFFAOYSA-N 487.582 1.457 0 40 JDAB CC(C)(C)c1ccc(C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC[C@H]2CCCO2)cc1 9910624 SJFHGFFQXQUCHZ-MSOLQXFVSA-N 461.584 1.912 0 40 JDAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)C2CC2)CC1 12819971 OZOXFONNESSIAW-QGZVFWFLSA-N 490.409 1.607 0 40 JDAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1 12899366 AWEYHRXXPQVDNI-QGZVFWFLSA-N 464.588 1.422 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 13164749 FMKNLMOOEKMAOT-KSFYIVLOSA-N 477.539 1.141 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)N1CCN(C)CC1 13653518 HZEUISBVKWSQFX-VFNWGFHPSA-N 456.543 1.669 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(F)c3)S(C)(=O)=O)CC2)cc1 13671011 LKZBBONJQGNGRA-UHFFFAOYSA-N 469.560 1.433 0 40 JDAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14241993 WYQKVUNRNHVFKX-QZTJIDSGSA-N 462.641 1.807 0 40 JDAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 14253489 LYYPRVJQPSUHCY-IBGZPJMESA-N 468.441 1.153 0 40 JDAB CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(F)c1 22682646 SYMHPRGKIXRNCX-QUCCMNQESA-N 483.587 1.324 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 22978984 OUOSJBQUODTCLC-UHFFFAOYSA-N 498.487 1.962 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C)CC4)cc2)CC1 23608608 ZQQDEZUTAVADPZ-UHFFFAOYSA-N 463.585 1.236 0 40 JDAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)C(=O)N1CCNC1=O 23873140 JTAHOMJTCFSZKH-KRWDZBQOSA-N 489.623 1.621 0 40 JDAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 25572144 OGBJAWMCUNBHDL-OAQYLSRUSA-N 488.566 1.351 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)C2)cc1 26182077 LSLQYCPMHOTJQC-SFHVURJKSA-N 495.623 1.499 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 35362381 DXGNHILVPALHRE-UHFFFAOYSA-N 455.559 1.586 0 40 JDAB O=C(CN1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)CC1)N1CCCC1 40087839 PJRKFCOEWJOVJH-KRWDZBQOSA-N 477.403 1.959 0 40 JDAB COCCN(C)C(=O)[C@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 58378428 BEPDJBXKQYLRRJ-RBUKOAKNSA-N 451.589 1.431 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@@]23C(=O)Nc2c(C)cc(C)cc23)c1 64196975 NCKZGICWWDVGEJ-QZSNXIIRSA-N 452.511 1.960 0 40 JDAB COc1ccc(N2Cc3nn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c(=O)n3C2=O)cc1 66091412 QTJVDKFQZQDYKB-UHFFFAOYSA-N 476.537 1.823 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1 96905154 TXEBPYCDBHYBPL-QFIPXVFZSA-N 490.670 1.763 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21 100877680 YRGVNTFLWBUSBU-HZSHHLKBSA-N 477.520 1.181 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@H](O)c1ccccc1 101502122 ARWMZNMMCWFBGZ-KPLVRAHFSA-N 491.585 1.876 0 40 JDAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 252694519 LSNUOLLEUCBRTQ-OVWQWFNUSA-N 485.578 1.893 0 40 JDAB biogenic Cc1cn([C@H]2COC3(CCN(C(=O)c4ccc(OCCCN)cc4)CC3)C[C@]2(C)O)c(O)nc1=O 257215424 CQARSJWAHWEVKU-RDPSFJRHSA-N 486.569 1.372 0 40 JDAB CC(=O)N1CCN(C(=O)c2ccccn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913382 UTDWUGKQCABPJJ-DNVJHFABSA-N 465.591 1.336 0 40 JDAB CC(=O)NC[C@H]1CN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(S)nc3c2)CCO1 1628407514 BFWHJBQGVZWAAX-HNNXBMFYSA-N 456.499 1.791 0 40 JDAB COC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)N(CC(=O)OCc1ccccc1)c1ccccc12 2212043 XDEONPNMJZSZNZ-AREMUKBSSA-N 492.484 1.835 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4)CC3)nc21 2321430 QSBIKLZVTIOBEG-UHFFFAOYSA-N 466.523 1.347 0 40 JDAB COc1ccc(CNC(=O)COC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1 3243545 XJSWOUGVXAQDPM-LJQANCHMSA-N 492.579 1.862 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c(=O)n(C)c1=O 3365129 ORENTZWGSMCDGL-KRWDZBQOSA-N 498.923 1.607 0 40 JDAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9127815 VVKXSKGQAZWHTP-CJFMBICVSA-N 499.589 1.764 0 40 JDAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CC2 9255233 HZRFFIDLOBYFLV-IBGZPJMESA-N 477.564 1.499 0 40 JDAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9633955 RPRBSQCXTIVZOL-KDOFPFPSSA-N 479.580 1.756 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc(CN2CCOCC2)cc1 9789026 KSLPEBJWJZRPQC-XMMPIXPASA-N 480.565 1.442 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2 9817762 AECIGKJLQZBNJK-UHFFFAOYSA-N 459.524 1.710 0 40 JDAB COc1cccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)c1 10219827 DJUHSNYPEXIIBW-UHFFFAOYSA-N 458.471 1.703 0 40 JDAB CCCNc1nnc(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)s1 12942197 QECOCLNICDKGAH-MRXNPFEDSA-N 463.585 1.963 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)cc2N1 13040003 HUWFRJTYLSIFIR-UHFFFAOYSA-N 452.872 1.765 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)NCCc1cccs1)c(=O)n2Cc1ccccc1 14049995 ZDFUGQUOCYIXCY-UHFFFAOYSA-N 467.551 1.475 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1 20639004 UGUAMMDOAGOCHQ-NRFANRHFSA-N 487.963 1.957 0 40 JDAB CN(CCS(=O)(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccc(F)cc1 24706687 JIPZMIFBWYCUFT-UHFFFAOYSA-N 485.603 1.398 0 40 JDAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 32983143 PPWCOHFZWMDFEL-OAHLLOKOSA-N 473.555 1.217 0 40 JDAB Cc1csc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1 36358100 MJTWRWUXBPPZFJ-CQSZACIVSA-N 450.542 1.464 0 40 JDAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(CN2CCOCC2)cc1 36596888 CQVKTOIYKXFYHF-LJQANCHMSA-N 466.494 1.901 0 40 JDAB COC(=O)c1nnn(C2CCN(C(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)CC2)c1C(=O)OC 40151082 IQJOKTAEMXSMMX-CQSZACIVSA-N 465.507 1.414 0 40 JDAB COc1ccc(C(=O)NC[C@]2(N(C)C)CCC[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 58201577 XXUWSYJGGKMUNQ-VGSWGCGISA-N 453.605 1.956 0 40 JDAB CCOc1ccc(NC(=O)Cn2c(=O)n(CCc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1 62728253 COPRRQPIDILTSK-UHFFFAOYSA-N 493.476 1.863 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2cccc(Cl)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 101577916 ZAJIRHBDIOGGRT-OUUBHVDSSA-N 458.847 1.802 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223441612 PHEUGBOUKLEGLK-LJQANCHMSA-N 491.566 1.743 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]2O)CC1 257212116 CCACLTKCRCCIFN-VXKWHMMOSA-N 460.619 1.338 0 40 JDAB Cc1nc(NS(C)(=O)=O)sc1C(=O)N1[C@H]2CC[C@H]1CC1(C2)NC(=O)N[C@H]2OCCC[C@H]21 257340991 ZIKBEXVEQSGVFY-XPCVCDNBSA-N 469.589 1.394 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2C(=O)NC3(CCCC3)C2=O)sc(C(=O)NC)c1C 522484656 ZYZCHTRGPMQQOL-LLVKDONJSA-N 450.517 1.784 0 40 JDAB CC(C)OCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O 3362796 GHHKGQRNIVZXAU-UHFFFAOYSA-N 473.555 1.166 0 40 JDAB CCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](NC(C)=O)(C(F)(F)F)C(=O)N3)cc1OCC 3622284 KNWCTFAGPXRPIN-HXUWFJFHSA-N 484.431 1.423 0 40 JDAB C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O 5706992 JQKDLXRWIRSXRG-DOXZYTNZSA-N 457.483 1.324 0 40 JDAB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 8708100 LEDNVVJGHIOPHU-KRWDZBQOSA-N 490.456 1.860 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 8879800 VDLTWJOFLVLOOI-UHFFFAOYSA-N 487.578 1.948 0 40 JDAB COc1ccc(CNC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9305563 MOQHZNRYQRNMDS-UHFFFAOYSA-N 459.568 1.919 0 40 JDAB CCOC(=O)N1CCN2c3cccc(Cl)c3CC3(C(=O)N(C)C(=S)N(C)C3=O)[C@@H]2C1 9410942 LBOASDMITHUASM-HNNXBMFYSA-N 450.948 1.745 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)ccc21 9494125 RUQDYFUKNSPEGH-HSZRJFAPSA-N 453.520 1.975 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nnnn1-c1ccccc1 9712979 RXXSJTOAAXQGCN-UHFFFAOYSA-N 463.321 1.344 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 9713247 KSLZPFUANCBOFT-UHFFFAOYSA-N 459.524 1.861 0 40 JDAB O=C(N[C@H](Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12745249 HRPRLCRFRFTSFQ-LJQANCHMSA-N 474.535 1.671 0 40 JDAB O=C(c1ccncc1)N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)CC1 12759568 JHSVZTPBPNTXEF-UHFFFAOYSA-N 454.508 1.751 0 40 JDAB C[C@H](OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 12792225 NVVARLIDUQYWEH-XAUMDUMWSA-N 484.530 1.129 0 40 JDAB CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 12848773 VSXRDTGEWLWGHK-UHFFFAOYSA-N 466.556 1.660 0 40 JDAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 12904899 LMXIRZUFMPVOEV-UHFFFAOYSA-N 451.552 1.836 0 40 JDAB COc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13151036 CAADTECDIMOHBD-KRWDZBQOSA-N 461.540 1.302 0 40 JDAB COc1ccc(/C=C/C(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 14164559 GUVXWCRLFYHOIM-SRLUVNLFSA-N 462.550 1.774 0 40 JDAB COc1cccc(CNC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 15934936 ABGYSJWXJKTBCC-UHFFFAOYSA-N 463.512 1.134 0 40 JDAB CN(CC(=O)O)S(=O)(=O)CCCCCCCCCCCCS(=O)(=O)N(C)CC(=O)O 16188486 LJWCISRUVVKDOE-UHFFFAOYSA-N 472.626 1.580 0 40 JDAB COC(=O)c1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc(C(=O)OC)c1 20453367 HNESYQWTFARTSE-UHFFFAOYSA-N 476.507 1.674 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C(=O)Nc3cccc(O)c3)C(C)C)c(=O)c2cc1OC 20761601 BGQDGLPZNJHFTQ-NRFANRHFSA-N 454.483 1.899 0 40 JDAB biogenic Cn1c(=O)c(C(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O 21486409 KBASEGRHVHHHAW-MDWZMJQESA-N 473.577 1.691 0 40 JDAB Cc1ccccc1OC[C@@H](O)CNCCN1CCN(C[C@H](O)COc2ccccc2C)CC1 22787734 PZQWGNFRQTVRRH-ZEQRLZLVSA-N 457.615 1.690 0 40 JDAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)[C@H]1c1ccc(OC)cc1 23184507 CVZBIPJEAKIQFQ-JTHBVZDNSA-N 492.642 1.870 0 40 JDAB CCN(CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 23908617 TYRWHCBPDHHJQR-LJQANCHMSA-N 487.578 1.966 0 40 JDAB CN(CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 25323540 KMBLWEGUISHSJZ-UHFFFAOYSA-N 480.974 1.870 0 40 JDAB C[C@H](C(=O)NC(=O)NCc1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 27538983 RHCDPJSNPVLISX-DYESRHJHSA-N 452.511 1.385 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC(c2ccccc2)=N1 36441029 LEPPVFPTMKLQAX-UHFFFAOYSA-N 484.578 1.791 0 40 JDAB Cn1ccnc1[C@H](NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)c1ccc(Cl)cc1 37021517 REDGLDFJXCDWMG-RWQQGDIJSA-N 479.990 1.687 0 40 JDAB O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100787005 HUGRUTFDHAQGMM-TUGCOKMYSA-N 464.566 1.331 0 40 JDAB COc1cc(NC(=O)[C@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)c(OC)cc1Cl 208532177 MFOUYSDERNCILJ-UKRRQHHQSA-N 457.940 1.617 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 225422719 AYFBIQGJXQIVJB-HNNXBMFYSA-N 481.546 1.772 0 40 JDAB COc1cc2nc(N3CCN(C(=O)[C@@H]4CO[C@@H]5CCCC[C@H]5O4)CC3)nc(N)c2cc1OC 253612178 RXUYNJOXYUSQEV-HLIPFELVSA-N 457.531 1.604 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1 3273583 WJVGAAHRWKPJHV-KZULUSFZSA-N 456.904 1.558 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)ccc1C 3302268 BSSRTGVZKRAQGK-UHFFFAOYSA-N 453.542 1.981 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 3356241 BOWZQEJRXJABNN-SFHVURJKSA-N 474.004 1.649 0 40 JDAB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1 5741605 CXFDFSHVNKWFIH-NCXUSEDFSA-N 462.300 1.308 0 40 JDAB CC[C@@H](C)N(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 8626420 ZBLVURSOFQBMLE-IAGOWNOFSA-N 459.586 1.516 0 40 JDAB COc1ccc(CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 9126503 NVNNMLZAHSUHBJ-INIZCTEOSA-N 469.947 1.586 0 40 JDAB CC(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9588922 OUUWZWBTZHQSIP-UHFFFAOYSA-N 488.566 1.755 0 40 JDAB COc1ccc(N([C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)cc1 10288104 VZKKEJCXXBLSNW-GOSISDBHSA-N 495.623 1.691 0 40 JDAB COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl 10386281 YNYNXMONKBXIAR-LBPRGKRZSA-N 472.329 1.618 0 40 JDAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O 12517454 JLJPQINLZPFXDA-NRFANRHFSA-N 451.527 1.514 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12656616 SALMOSOXXNZOJP-OUUBHVDSSA-N 458.847 1.802 0 40 JDAB biogenic CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NC)c2)CC1 12797452 WZPVFYCLYFHCJQ-GFCCVEGCSA-N 460.936 1.595 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)NC(=O)NC1 12862179 GDISUEZOVKDUDO-UHFFFAOYSA-N 485.518 1.725 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(CCNS(C)(=O)=O)s1 12916061 NMEOILVTQDXTGA-UHFFFAOYSA-N 461.587 1.351 0 40 JDAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O)Nc1ccccc1 13145854 GYNQUIHUBCJOLS-UHFFFAOYSA-N 451.479 1.800 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 14253513 WYNGBPGPXPJAMV-UHFFFAOYSA-N 493.651 1.913 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959703 HUDLJXRWAQSESW-WKVINZIJSA-N 480.952 1.877 0 40 JDAB biogenic Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969835 JUVLATIZOPKNKU-NRGSMNHXSA-N 480.952 1.877 0 40 JDAB biogenic CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16024804 LBQGFSKAEUWJPY-ZMGVQCICSA-N 463.332 1.234 0 40 JDAB CCOC(=O)C1=C(CN2CCC[C@H]2C(=O)OC)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 17724516 JKEXNNYXSDSBNZ-FXAWDEMLSA-N 461.515 1.650 0 40 JDAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)NC[C@@H]1CCCO1 19925871 XHSPLXCVDOUQHB-HNNXBMFYSA-N 457.553 1.308 0 40 JDAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)c1 20768716 ZLZOOGYHLDYNOP-UHFFFAOYSA-N 455.558 1.174 0 40 JDAB CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(F)c1 22682654 SYMHPRGKIXRNCX-ICSRJNTNSA-N 483.587 1.324 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 23714386 UHBFOMCBNOUNFA-UHFFFAOYSA-N 467.569 1.739 0 40 JDAB O=C(c1cccnc1N1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23873283 SYJMRSGQKBUURD-UHFFFAOYSA-N 458.540 1.600 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc2c(=O)n3c(nc2c1)CCC3 26058917 NXNGVWQGWWHCMS-UHFFFAOYSA-N 468.535 1.294 0 40 JDAB CCN1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3csc(N4CCCC4=O)n3)c2)CC1 30989253 WMOHGLKIUMRWLQ-UHFFFAOYSA-N 477.612 1.777 0 40 JDAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)CC1)NC1CC1 35308105 DZXRTLAOPUTNLE-UHFFFAOYSA-N 486.550 1.253 0 40 JDAB Cc1cnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)s1 36360690 HHLXOFHAZXUGHQ-CQSZACIVSA-N 450.542 1.464 0 40 JDAB Cc1nnsc1C(=O)N(CCN1CCOCC1)c1nc2c(S(C)(=O)=O)cccc2s1 38845917 DVLTUHIWNJIZLJ-UHFFFAOYSA-N 467.598 1.839 0 40 JDAB COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@@H](C)C(=O)N3CCN(C(C)=O)CC3)CC1)CC2=O 57773389 LBORTBFZAZDMKZ-UPCLLVRISA-N 457.527 1.491 0 40 JDAB O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1 95483237 LUVJPNJVABKIKL-QFIPXVFZSA-N 490.560 1.987 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3/C(=O)NC(=S)N3C(C)=O)c3ccccc32)cc1 102621000 BTPXXPLOCQSWDO-VXPUYCOJSA-N 492.513 1.823 0 40 JDAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 225689092 SQTJRKBBCIVADG-UHFFFAOYSA-N 483.593 1.905 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)c1 408656117 MNXBBNDQLCHUTP-INIZCTEOSA-N 455.467 1.687 0 40 JDAB COc1ccc(CN2[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)C[C@@H]3OCCS2(=O)=O)cc1 1534645915 SWFVDUDWCQNFKA-UXHICEINSA-N 486.999 1.952 0 40 JDAB O=C(NCCC1=CCCCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 3016123 UCYKBEMEPBHRTA-LJQANCHMSA-N 453.536 1.686 0 40 JDAB COc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8868114 OXXRNIFUCJHRAT-CYBMUJFWSA-N 473.960 1.372 0 40 JDAB COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9305726 HYIWVCPKKFZZOD-PKOBYXMFSA-N 459.568 1.917 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)NCCc1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1 9315123 AXZQAEWUKOBNOH-UHFFFAOYSA-N 489.532 1.558 0 40 JDAB CCn1c(CSc2nnnn2C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9416179 LLXFBHJOHSYQHK-HNNXBMFYSA-N 493.615 1.535 0 40 JDAB COc1ccc(OC[C@@H](O)Cn2c(N3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1 10385824 BRVADSKNAUXWHC-HOTGVXAUSA-N 457.531 1.119 0 40 JDAB O=C(c1ccc(Cl)cc1-n1cnnn1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12391568 YZNKGJVHURTOQW-UHFFFAOYSA-N 450.883 1.602 0 40 JDAB CC(C)NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12528050 OLUXOUPXRYXIAU-UHFFFAOYSA-N 496.586 1.089 0 40 JDAB C[C@H]1CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1 12860893 WMLQOELTNRBOKX-IYBDPMFKSA-N 457.980 1.589 0 40 JDAB CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)C1=O 13059414 DUKHVYUNYNYUPS-HXUWFJFHSA-N 452.533 1.529 0 40 JDAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 13150958 ZWOVSHVVNGKJIC-INIZCTEOSA-N 469.560 1.490 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2 14400801 MQYSIGOCUCHCFP-UHFFFAOYSA-N 495.579 1.995 0 40 JDAB NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16013141 VSKSPZHWNJAIFH-YDGKCNFYSA-N 456.861 1.275 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1OC 19819817 PCBUIYXOOMUYRI-QGZVFWFLSA-N 450.513 1.784 0 40 JDAB O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 22227744 KYRGDFILLVUJFY-UHFFFAOYSA-N 489.413 1.991 0 40 JDAB CCCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2c(C)nn(C)c2c1=O 28557097 JOQFOPXXPGQWMA-UHFFFAOYSA-N 460.560 1.368 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccccc2Cl)n(-c2ccccc2)c1=S 35590876 LOTOICNGVBFNOO-KKKDIUQISA-N 490.969 1.840 0 40 JDAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1 36358613 SFKFWWHNNYRRTM-OXQOHEQNSA-N 462.572 1.693 0 40 JDAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(C(=O)c3ccco3)CC2)=C1C(=O)OC 57415789 LHSPVRJUZUSODP-OAQYLSRUSA-N 468.510 1.917 0 40 JDAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 101261541 HILXRRMXESEBBW-NRFANRHFSA-N 457.552 1.372 0 40 JDAB COc1cc(C(=O)O[C@@H]2C[C@@]34CCN[C@@]35C[C@H](O[C@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O 102974551 BTDVYOKUHWMJJD-ZQBPZEJXSA-N 497.500 1.907 0 40 JDAB NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 222832571 XBQHCWAULGQHHC-UHFFFAOYSA-N 467.931 1.406 0 40 JDAB COC(=O)[C@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1 222919266 KZSFGCQCBHLLLI-LJQANCHMSA-N 476.507 1.297 0 40 JDAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 224756481 XKUNPLTWJFANEV-UHFFFAOYSA-N 459.568 1.470 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(C(=O)CCc3nc4cc(Cl)ccc4n3C)CC[C@@H]2O)CC1 257214567 CMMIZZVTPITLRV-SFTDATJTSA-N 461.994 1.675 0 40 JDAB O=C(COc1ccc(N2C[C@H](C(=O)NCCN3CCOCC3)CC2=O)cc1)Nc1ccc(F)cc1 408577664 IXNQPPDVFMLKEQ-GOSISDBHSA-N 484.528 1.645 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1 408651795 DZICJJYEJBMTHH-AWEZNQCLSA-N 472.885 1.974 0 40 JDAB O=C(NCc1ccc(F)cc1)c1nnc2n1CCN1CCN(C(=O)Cc3ccc(F)cn3)C[C@@H]21 585109898 IZZFNZCQGFLZNQ-IBGZPJMESA-N 467.480 1.323 0 40 JDAB COc1ccc([C@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(C)cn2)C1 675082781 KPNDJESFVQAITP-CXLKWVGHSA-N 485.581 1.332 0 40 JDAB O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccccn1)CC2 1548888951 DGZYCYPYXJIPFS-UXHICEINSA-N 486.594 1.139 0 40 JDAB COc1cc2cc(CN(CCO)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC 924900 UWNJEIBNXWNXIG-UHFFFAOYSA-N 476.507 1.500 0 40 JDAB CC(C)c1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1 6529047 NVSDZAXQOIMJKJ-UHFFFAOYSA-N 468.583 1.592 0 40 JDAB CCCCn1c(N)c(N(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)C2CCCC2)c(=O)[nH]c1=O 8718933 GHNVQXBJLJPZSC-UHFFFAOYSA-N 486.504 1.851 0 40 JDAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 8824794 ZRMSELUZBWHTAJ-WOJBJXKFSA-N 474.535 1.371 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2cccc(C)c2C)c(N)n(Cc2ccccc2)c1=O 9245487 IGRNGIWPRFFYIM-UHFFFAOYSA-N 479.489 1.470 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 9509814 ZYUKRVZACMGSQL-UHFFFAOYSA-N 471.532 1.349 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)cc1C 9577571 SIUDHEVEDOZMBD-NRFANRHFSA-N 493.557 1.355 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCCc1ccccc1 9577677 NAUBMXQIKCWEJT-OAQYLSRUSA-N 477.558 1.736 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)CC1 12004423 OSAVLQVIYDJTDJ-UHFFFAOYSA-N 459.590 1.696 0 40 JDAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12783544 HKOZULHEXWPJKX-IBGZPJMESA-N 464.613 1.838 0 40 JDAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 12794305 FKSSWVRCUJIJMM-KBAYOESNSA-N 461.540 1.576 0 40 JDAB Cc1ccc(NC(=O)COC(=O)C[C@](C)(O)C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 12812898 NWKJWXGWWBZXIC-KRWDZBQOSA-N 468.450 1.201 0 40 JDAB CC(C)[C@H](CNC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCOCC1 12976285 PFXGMNWVDYOCMF-FQEVSTJZSA-N 494.614 1.242 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C 13070564 JOKHEIKLILJESM-UHFFFAOYSA-N 472.611 1.664 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 13075461 JJHNCFGHQGXUON-JOCHJYFZSA-N 487.578 1.842 0 40 JDAB CCOc1cc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)ccc1OCC(=O)N1CCCCC1 14135544 KHLNHYPFIPNHGB-FQEVSTJZSA-N 493.626 1.422 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CCNC(=O)c2ccco2)c(=O)[nH]c1=O 14699428 MNISEJGAPOSJFX-UHFFFAOYSA-N 483.525 1.874 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1 15583648 PWLHICGXYQUHNT-HSZRJFAPSA-N 486.550 1.788 0 40 JDAB C[C@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15959407 XSTLMEBUFXOMLV-ZERPAEFPSA-N 469.881 1.370 0 40 JDAB biogenic COc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2nccn2C)cc1 16472958 XGEYHRCNXYMHEL-JOCHJYFZSA-N 483.594 1.884 0 40 JDAB CCOc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCCOC)cc3)CC2)cc1 21476624 BEDGNYFNMFKTEF-UHFFFAOYSA-N 461.584 1.968 0 40 JDAB NC(=O)CCn1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nnc1-c1ccco1 22765248 TWCGAQKFRXUEGD-KRWDZBQOSA-N 454.556 1.896 0 40 JDAB O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 25033514 CUQSHWOVKOUTFV-VGSWGCGISA-N 465.535 1.934 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccnc(N2CCOCC2)c1 25291032 QQTHOMIZHBZIHL-HXUWFJFHSA-N 478.640 1.943 0 40 JDAB CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2Cl)n(C2CC2)c1=S 32594344 PCDJBEMWGNRLJW-XSDHEKCYSA-N 454.936 1.186 0 40 JDAB biogenic COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)cc1 32776051 GMTPUEOGPLODQQ-NRMKIYEFSA-N 460.508 1.799 0 40 JDAB COc1cc2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)[nH]c(=O)c2cc1OC 34863262 KCUHTYKMHSWWPV-UHFFFAOYSA-N 450.542 1.508 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(C(=O)c3cccs3)CC2)c(N)n(Cc2ccccc2)c1=O 35392784 GGYYVCUYVSOLGW-UHFFFAOYSA-N 481.578 1.363 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCC(O)CC1)OCO3 57595122 XGEGRNMBTCVBOJ-QFIPXVFZSA-N 478.484 1.977 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2)c(C)c1N(C)S(C)(=O)=O 95116972 JCWXWSDSMKOHME-UHFFFAOYSA-N 454.574 1.079 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@@H]3C2=O)c1 101893292 CACMUKRZGVWWMV-OALUTQOASA-N 478.421 1.976 0 40 JDAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 102267875 QYQZDMGDLDTOBP-NHCUHLMSSA-N 469.563 1.848 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C1=O 217611047 NZXXEJJDQVYQIM-MNNAGPFQSA-N 458.517 1.700 0 40 JDAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222818895 HWDSGSCKWLNFJR-OAHLLOKOSA-N 495.985 1.994 0 40 JDAB Cc1cn([C@H]2CN(C(=O)Cn3c(C(C)C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)nc1O 257312958 UQKMMOWHLGOHOQ-MTJJIEKYSA-N 469.542 1.316 0 40 JDAB CC(C)OCCCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 409318903 YIWRGZXLDMEZBE-UHFFFAOYSA-N 454.330 1.989 0 40 JDAB Cc1noc(C)c1C(=O)N1CC2(C1)[C@@H](C(=O)N1CCN(C)CC1)c1ccccc1C(=O)N2C(C)C 1549175123 YJFCVJRGCCXGQA-JOCHJYFZSA-N 479.581 1.908 0 40 JDAB Cc1cc(=NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)[nH]o1 2037879255 JIUZBJFPGHZPPY-RUZDIDTESA-N 481.553 1.311 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373868 RRQUDAQRIRCDSK-UHFFFAOYSA-N 491.508 1.446 0 40 JDAB Cc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 2138014 FDQTYFHYFQDKAU-LJZUKVSMSA-N 477.473 1.509 0 40 JDAB biogenic Cc1ccc2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 2161219 PFGHGTKBDRJXQS-IJUKNHKESA-N 477.473 1.509 0 40 JDAB biogenic CN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@@H]1CCS(=O)(=O)C1 8669888 XWHQRLNCUJKWMB-MRXNPFEDSA-N 472.519 1.405 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1nc(C)cs1)c(=O)n2Cc1ccccc1 9493865 XOGWMNSMMGGIAP-UHFFFAOYSA-N 454.512 1.458 0 40 JDAB C[C@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9536814 XDOQPPXAPWICDI-INIZCTEOSA-N 488.595 1.862 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O[C@H](C)C(=O)N1CCOCC1 9540474 OFCFVGRHZKVQMX-CJNGLKHVSA-N 466.478 1.799 0 40 JDAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C(=O)O 9877525 FNGBOWOJJMDQPU-UHFFFAOYSA-N 456.473 1.739 0 40 JDAB CCN(C(=O)CSc1nnc2nc(C)cc(C)n12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9884429 QAOSINRNONJQFW-UHFFFAOYSA-N 480.554 1.367 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)cc1 10315027 YBBQTJQNHDGAJT-UHFFFAOYSA-N 496.611 1.953 0 40 JDAB O=C1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc2N1 12676509 BBXURARJBDQDEL-UHFFFAOYSA-N 486.550 1.140 0 40 JDAB COC(=O)CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2ccccc2c1=O 12778365 PSFPZPJUONQJFX-UHFFFAOYSA-N 473.532 1.896 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)C[C@@H](C)O1 12979542 RVULCQBPZAMUQF-OYRHEFFESA-N 478.659 1.439 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1 13007110 BEWCZLWUOBKEDO-UHFFFAOYSA-N 486.344 1.314 0 40 JDAB O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 13503345 QDGLXHBQQGOMPC-LJQANCHMSA-N 463.531 1.428 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 13572842 XHTCCVSZASATDB-UWIPCYHJSA-N 499.951 1.701 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc1 13944914 XTLDJFJYVJGJQL-KRWDZBQOSA-N 472.542 1.704 0 40 JDAB C[C@H](C(=O)NCCN1C(=O)CSC1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14094974 WJRINKYBUIRKMA-MRXNPFEDSA-N 490.607 1.346 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 19312937 IFRGDIOGSGKDKR-UHFFFAOYSA-N 489.984 1.079 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 20610765 RBPAMSGCBPOMDZ-DNGYDEBPSA-N 455.898 1.650 0 40 JDAB biogenic C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 21131222 FDNBFQQDCVKWRW-GJZGRUSLSA-N 477.514 1.999 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1 21582243 PXTCJTKLNMMMCZ-NFBKMPQASA-N 499.589 1.191 0 40 JDAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Cl)cc1 22228857 PYTGGMVTGSFPRS-UHFFFAOYSA-N 451.932 1.658 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 22851254 DQLTYSVFXKBNIU-FQEVSTJZSA-N 468.554 1.188 0 40 JDAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 22900383 HKISCMSQCBRLOK-IBGZPJMESA-N 479.580 1.936 0 40 JDAB O=C(NCCN1CCOCC1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 22908572 JODHRVBJDNDXDQ-UHFFFAOYSA-N 478.596 1.277 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23864808 INSKATKVJZQSSF-MEQKGCOVSA-N 493.607 1.103 0 40 JDAB O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)[C@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 34704157 JKTMZICCPXRFGQ-RMMWZPCPSA-N 493.557 1.403 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(N2CCOCC2)cc1 35414158 YXZZFXPNCMRFQF-UHFFFAOYSA-N 484.622 1.957 0 40 JDAB CN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1 35442573 QKLKNRUIDIOUMG-WEYGHZABSA-N 498.546 1.722 0 40 JDAB biogenic,in-vitro COC(=O)[C@@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 35653242 KWNIVSQDHXVNAL-XPORZQOISA-N 478.665 1.043 0 40 JDAB CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Br)ccc23)CC1 36364879 ZLYZKQOOSMJOJJ-IBGZPJMESA-N 481.347 1.320 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NC[C@@H]1COc2ccccc2O1 36386961 TXMVXTQBCLBPSH-HXUWFJFHSA-N 471.579 1.438 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 36450936 DNCGOSYFTVNPCY-QFIPXVFZSA-N 491.635 1.354 0 40 JDAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)N3CCOCC3)cc2)cc1 48303496 ULIRMMVJJAETMI-OAQYLSRUSA-N 494.591 1.775 0 40 JDAB CCOC(=O)c1sccc1NC(=O)Cn1c(=O)n(C)c(=O)c2sc(N3CCCC3)nc21 57522470 YOPUOQDDJRFUJZ-UHFFFAOYSA-N 463.541 1.634 0 40 JDAB COc1ccc(C(=O)NC[C@@]2(N(C)C)CCC[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1 58201576 XXUWSYJGGKMUNQ-HTAPYJJXSA-N 453.605 1.956 0 40 JDAB NC1=C2C(=O)Oc3cc(O)ccc3[C@H]2[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2S1 101374709 CZVRAYMLVBDFAA-BQFCYCMXSA-N 452.444 1.641 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 226044689 LPWLBWVIQSZATJ-UHFFFAOYSA-N 469.585 1.903 0 40 JDAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NC[C@@H]1CCCO1 902385 ZOMHBGCYMBJOCQ-HNNXBMFYSA-N 452.558 1.908 0 40 JDAB COC(=O)c1c(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)sc2c1CCCCC2 2627193 VBQULSUZVWPKEA-UHFFFAOYSA-N 485.518 1.989 0 40 JDAB O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccn2)CC1 2688616 XWYPWHYWDQRTQZ-MSOLQXFVSA-N 457.581 1.724 0 40 JDAB Cn1c(SCC(N)=O)nnc1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 4400149 QXGIAGZLLXOTDN-UHFFFAOYSA-N 463.507 1.980 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 8583864 QAKCKHMJNACMND-GOSISDBHSA-N 474.558 1.447 0 40 JDAB CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O 8681553 SAVSLMGBKQKUAV-XHSDSOJGSA-N 475.464 1.348 0 40 JDAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n12 8892195 WRPMUSKKLWYKDI-XZOJDAJISA-N 466.515 1.876 0 40 JDAB COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)cc1 8908064 VSPFKFPDIBESOL-CYBMUJFWSA-N 477.568 1.489 0 40 JDAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccc(F)c3)CC1)C2=O 9120441 MNFMCOARTINDBM-HJPURHCSSA-N 494.589 1.795 0 40 JDAB CCn1cc(C(=O)NCc2nnc3ccccn23)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 9468178 CYDFUFDVJRHLSN-UHFFFAOYSA-N 491.527 1.802 0 40 JDAB COc1ccc(CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1 9511983 YKSUEWNCEYTJHP-UHFFFAOYSA-N 475.567 1.734 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9600455 QQWRFUZFLHHENN-GOSISDBHSA-N 451.932 1.428 0 40 JDAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCN(c2ncccn2)CC1 9876028 SBQMMNBPHHKWHR-UHFFFAOYSA-N 484.561 1.474 0 40 JDAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9958608 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O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCOCC1)OCCO3 20081202 BFUNTNQWVAIOPX-JOCHJYFZSA-N 478.484 1.895 0 40 JDAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncn1C 20971583 YEBZHOJWNRZTLF-UHFFFAOYSA-N 468.605 1.413 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCNC(=O)c1ccco1 22901826 XZQZFXPMRDJIOD-OAHLLOKOSA-N 451.530 1.133 0 40 JDAB C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 24757942 SVXYJJPWGZSZMK-CQSZACIVSA-N 494.595 1.342 0 40 JDAB C[C@@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)N1c2ccccc2NC(=O)C1(C)C 32774515 NJVITAGDZDIQPL-CYBMUJFWSA-N 458.496 1.180 0 40 JDAB Cc1noc2nc(C3CC3)cc(C(=O)Nc3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)c12 32916030 AKHWUAIFTDASEQ-UHFFFAOYSA-N 455.496 1.781 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)Nc4cc(OC)c(OC)c(OC)c4)c(=O)c3s2)CC1 67225966 HCRMYPPVBNKDGS-UHFFFAOYSA-N 488.570 1.659 0 40 JDAB 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](c5cccnc5)[C@H]34)[C@@H]2C1=O 100902013 VVLQAWVMYCIJLY-YBXCXLAVSA-N 457.533 1.778 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 103969250 OBRMJAYUNYYGAJ-IYBDPMFKSA-N 467.494 1.139 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C13C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C1)C3)n2C 104125818 SEROHWWAGFZDMN-FNZWZJOASA-N 471.558 1.742 0 40 JDAB CC(=O)OCC[C@@]12C3C4[C@@H]5[C@@H]1n1c(=O)n(-c6ccccc6)c(=O)n1[C@@H]([C@H]45)[C@@]32CCOC(C)=O 104287602 CQXVMXUXBKFUNN-YNEJGZMMSA-N 451.479 1.295 0 40 JDAB COc1ccc(C(=O)NCc2c(OC)cccc2OC)cc1S(=O)(=O)N1CCOCC1 222918240 VOUFSMLHPRMKGU-UHFFFAOYSA-N 450.513 1.663 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225206497 AAHFMAXPOQGIBZ-MRXNPFEDSA-N 450.536 1.602 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC[C@@H]1COc2ccccc2O1 225282246 BCHFVQQCZOVBCO-GOSISDBHSA-N 476.551 1.605 0 40 JDAB COC(=O)c1cc(NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc(C(=O)OC)c1 408613814 VVTYXPRVEPQMLP-UHFFFAOYSA-N 452.460 1.799 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)cc2)CC1=O 408657905 PUNUSRIPAKAUKD-HNNXBMFYSA-N 455.467 1.687 0 40 JDAB O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CCCn2cccn2)CCO1)N1CCOCC1 585285036 NPIPJJXDLFKIIY-DEOSSOPVSA-N 474.533 1.728 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)c(C(F)(F)F)c3Br)[C@H]2SC1 2783437 OSLSAIUPWGXNMX-JVXZTZIISA-N 469.239 1.574 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 3274608 XGJLSXGQZWKYOZ-UHFFFAOYSA-N 461.525 1.780 0 40 JDAB COc1ccc(CNC(=O)CN2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC 8942756 NALJRUWILXSQBN-UHFFFAOYSA-N 466.560 1.321 0 40 JDAB CS(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 9193418 XFOVFXFTPQMFHA-UHFFFAOYSA-N 455.533 1.125 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 9348629 CHLSLQCTEGSEFL-OFCWLIIESA-N 493.516 1.532 0 40 JDAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O 9493310 FJFWVINEHPZPAA-UHFFFAOYSA-N 469.519 1.927 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2C)ccc1F 9577932 KXEZRGLKYXBZDT-HXUWFJFHSA-N 463.531 1.612 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)c1C 9724105 UQPXJEFGNSPEDD-DYESRHJHSA-N 466.556 1.514 0 40 JDAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9846604 NLEVBTFSNHHEIK-UHFFFAOYSA-N 483.594 1.500 0 40 JDAB Cc1ccc(S(=O)(=O)NCN2CCN(CNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1 12461850 WJKMPRDFCJZXCU-UHFFFAOYSA-N 452.558 1.213 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)Nc1cc3c(cc1C(C)=O)OCO3)c(=O)n2Cc1ccccc1 12604161 GMAQUFALGDDZCE-UHFFFAOYSA-N 489.488 1.998 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(=O)[nH]c1=O 13041154 NLHSUEHMOHMLST-UHFFFAOYSA-N 465.576 1.616 0 40 JDAB CCOc1ccccc1[C@H](C(=O)NCCOC)N(CCOC)C(=O)Cn1nnc2ccccc21 13150775 XOFQWPXTCAPYTJ-HSZRJFAPSA-N 469.542 1.809 0 40 JDAB COCCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nnc1-c1ccncc1 16045028 OZYGALHFXANMJS-JOCHJYFZSA-N 481.538 1.577 0 40 JDAB COc1cc(C)c(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)cc1C 17010340 PVACIDNESZGAIK-UHFFFAOYSA-N 474.631 1.673 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1 20236925 BXDBUMGEPOJWGF-UHFFFAOYSA-N 487.987 1.766 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3C)CC2)c1 20638930 OQHCXFBTXXLZSS-QHCPKHFHSA-N 479.581 1.481 0 40 JDAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C1 20815398 OZCOWTKMITUAGY-OAHLLOKOSA-N 458.950 1.670 0 40 JDAB COc1ccc(C(=O)NCC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC 22892616 DZYCUIBKSHZHNC-UHFFFAOYSA-N 465.510 1.015 0 40 JDAB CCN(CCc1ccncc1)S(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 31772820 WPTZYQSNCHQJPL-LJQANCHMSA-N 472.610 1.296 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 31810690 NUFNJMVDXIIREP-SNVBAGLBSA-N 489.323 1.313 0 40 JDAB COC(=O)c1csc(S(=O)(=O)N2CCN(C[C@@H](O)COCc3ccccc3F)CC2)c1 32814852 UXWHNQBSKXGIKR-QGZVFWFLSA-N 472.560 1.558 0 40 JDAB COc1ccccc1[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CCCC1 32841474 KZMSCDRPZXGOGY-HXUWFJFHSA-N 462.572 1.611 0 40 JDAB COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(C(=O)CN(C)C)CC1 32925387 FFFKPWOXXBCGHX-UHFFFAOYSA-N 454.774 1.506 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 34872842 GQBAOPYAYQATIX-SFQUDFHCSA-N 492.623 1.494 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 36450967 YBWRCMUIMDEFOE-UHFFFAOYSA-N 492.623 1.416 0 40 JDAB CC(=O)OC[C@H]1O[C@H](Oc2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 38337982 XGHWMISYPPWNDJ-BDHVOXNPSA-N 482.438 1.074 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)s1 225360819 SWGVWNXAVIWCDM-UHFFFAOYSA-N 463.538 1.194 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)s1 225532372 HVORSIHUKOMORN-UHFFFAOYSA-N 452.486 1.486 0 40 JDAB O=c1c(-c2ccc3ccccc3n2)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 253498257 SOJCSFAYZGNMEP-SMQFJCFBSA-N 451.431 1.187 0 40 JDAB O=C(O)CC1(CC(=O)N(Cc2ccccc2)C[C@@H]2C[C@H](O)[C@@H](n3ccc(O)nc3=O)[C@@H]2O)CCCC1 257264968 LWTGGYFYXFNOBW-IZORYLLQSA-N 499.564 1.686 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1 408656633 NQRMWTRRQDBUJK-OAHLLOKOSA-N 473.869 1.802 0 40 JDAB C[C@@H](Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)C(=O)NC[C@H]1CCS(=O)(=O)C1 506792929 AXQWSOXGPSKKMK-GHMZBOCLSA-N 493.895 1.651 0 40 JDAB CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1 514288876 GFTYBAJOTQPWEU-RTBURBONSA-N 454.493 1.063 0 40 JDAB biogenic,in-vitro Cn1cc(CCC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cn1 585283051 AZSYWLJDXZZKNY-DEOSSOPVSA-N 474.533 1.417 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)Cn3cccn3)CCO2)ccc1Cl 585283938 FYMGCAFTJCUNAN-QHCPKHFHSA-N 476.961 1.770 0 40 JDAB CN1CCN(C(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)CC1 643575083 AJHJYRVKHYLTBM-UHFFFAOYSA-N 453.543 1.414 0 40 JDAB O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1 1333436 BEIAGBIQNQUCRY-UHFFFAOYSA-N 479.580 1.499 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccn(C)n4)CC3)cc21 2745723 HAVPHHJVJDLLBE-UHFFFAOYSA-N 486.529 1.429 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](OCCCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4403289 HZBUORIRACTLIV-XZCBWCRCSA-N 466.483 1.719 0 40 JDAB Cn1c(=O)c2c(nc(NCc3ccc(S(N)(=O)=O)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 8775481 ICDFNRZAVQXIPS-UHFFFAOYSA-N 488.957 1.395 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)N3CCCC3)CC2)cc1 9134348 PNQFAXPBQCZETI-HNNXBMFYSA-N 450.561 1.173 0 40 JDAB COc1ccc(OC)c(-n2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccc(OC)cc43)c2=O)c1 9332239 HOEPXKXFPLXXRX-OAQYLSRUSA-N 464.478 1.974 0 40 JDAB biogenic O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9337494 VSJQYXWGNNZRNT-LJQANCHMSA-N 450.451 1.014 0 40 JDAB COc1ccccc1Nc1nc(N)nc(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)n1 9547345 LDCSTFHPAQPZFW-LBPRGKRZSA-N 476.588 1.604 0 40 JDAB O=C(NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCCC1 9576900 LNHJESFQCGDHBC-FQEVSTJZSA-N 481.571 1.150 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1C 9577452 VUXMFMBAMSOHOI-HXUWFJFHSA-N 479.530 1.312 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 9663622 DMZODYWGAHKJCA-UHFFFAOYSA-N 474.539 1.768 0 40 JDAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)c1=O 9779065 YKUOWJFOKRXKQV-UHFFFAOYSA-N 470.574 1.468 0 40 JDAB O=C(Cc1ccc(F)cc1)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21 11665985 VCWPIWCEJCXLOD-UHFFFAOYSA-N 461.505 1.441 0 40 JDAB COc1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC 11710764 SNNYDTSGWBDJDD-KRWDZBQOSA-N 492.550 1.953 0 40 JDAB CCn1c(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 12506559 GTCOVWBCMASNQS-UHFFFAOYSA-N 477.543 1.214 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 12581446 OTWFEHGLEQWSGZ-FQEVSTJZSA-N 466.648 1.566 0 40 JDAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 12684281 AQARGTVFWDEGGE-KRWDZBQOSA-N 487.600 1.573 0 40 JDAB C[C@@H](OC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12989015 PRTNOZOGOXCCEA-SJORKVTESA-N 493.582 1.369 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCC1(N2CCOCC2)CCCCC1 13120103 LDHVUBAYBAGUHO-UHFFFAOYSA-N 499.077 1.798 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C 14110567 VXJWZEHWIOEDOF-CABCVRRESA-N 466.585 1.183 0 40 JDAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20033577 SYAVCBNPCLTXGQ-UHFFFAOYSA-N 455.558 1.271 0 40 JDAB NC(=O)CSc1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)s1 22533591 SGHYGBUYBRBGEA-LBPRGKRZSA-N 458.612 1.428 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)C1 22790086 OXEIEKNJOZPTNX-ZRZAMGCNSA-N 485.673 1.257 0 40 JDAB O=C(NC[C@@H]1CCCO1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851453 OMGVNTFBHUGSLZ-VXKWHMMOSA-N 498.555 1.829 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(Cc4ccccc4)CC3)CC2)c(C)c1 22917963 UYRPSKQERWVSLZ-UHFFFAOYSA-N 470.639 1.954 0 40 JDAB CC(C)C(=O)N1CCN(C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1 25465736 IYEHWYFRMAXXCF-UHFFFAOYSA-N 453.469 1.686 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)NC3CCCC3)c(=O)c2cc1OC 32124404 QNUIJIQYBFDGDP-INIZCTEOSA-N 462.572 1.710 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 35336598 HZEAGAZJNMNKHF-UHFFFAOYSA-N 492.642 1.640 0 40 JDAB CCCCNC(=O)[C@H]1CC[C@H](C)N(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)C1 48309441 NIMWBJHILMMTJJ-HOCLYGCPSA-N 454.545 1.965 0 40 JDAB CN1CCCN(Cc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)CC1 62594927 AARBSVOKMAVKJD-UHFFFAOYSA-N 486.638 1.775 0 40 JDAB COc1ccc(N2C(=O)CN(CCc3ccc(OC)c(OC)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 63367027 LWBNHHPAQTYXTP-UXHICEINSA-N 460.552 1.769 0 40 JDAB CSCC[C@@H]1NC(=O)c2cc(NC(=O)Cn3cnc4ccccc4c3=O)ccc2NC1=O 96222822 UKAJSAHMAYULSO-SFHVURJKSA-N 451.508 1.839 0 40 JDAB biogenic O=C(CN1C(=O)c2ccccc2Oc2ncccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 101367049 VNAXVCHMYHOBQU-MRXNPFEDSA-N 456.524 1.165 0 40 JDAB NC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)sc2c1CCCC2 102122231 DRYTYNPRCIBBKM-BHWMQLMCSA-N 457.508 1.015 0 40 JDAB O=C(NC1CCCC1)c1cnn2c([C@H]3CCCN3C(=O)CCN3C(=O)CCNC3=O)ccnc12 257243297 IGGKLYSYZRDYTA-QGZVFWFLSA-N 467.530 1.397 0 40 JDAB CCCN1CCN(C(=O)CN2C(=O)COCC2=O)[C@H](Cc2ccccc2-c2ccccc2OC)C1=O 257274090 NJNABGVIZUBPBP-JOCHJYFZSA-N 493.560 1.740 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)Cn3ccc4ccc(F)cc43)CC2)C[C@@H]1NS(C)(=O)=O 257312034 UMDRQPLOLUSGAX-ICSRJNTNSA-N 453.536 1.231 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)S(C)(=O)=O 260717184 ISRPFEPFQAXTLS-GGAORHGYSA-N 473.595 1.943 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)c1 408654578 KJKBTRPLFBRHAR-AWEZNQCLSA-N 471.466 1.388 0 40 JDAB Cc1ccccc1CCNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1 643562547 QJCBCYXDQUVHKI-XUZZJYLKSA-N 494.592 1.492 0 40 JDAB CNC(=O)C12CCCCN(C(=O)CCN(C)C)CCOc3ccccc3C(=O)N(CC1)CC2 643574183 HYZBWPXERILXQM-UHFFFAOYSA-N 458.603 1.998 0 40 JDAB CC(=O)N1CCN(C[C@]2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)C2)CC1 2037921676 CUAMBEGFKBIVDP-RUZDIDTESA-N 458.603 1.179 0 40 JDAB CN1CC2(CCN(C(=O)CCn3ccnc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037946889 QHYLLYBIRJSRCW-LEWJYISDSA-N 470.570 1.087 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)C2)cc1 1363437 NGMSDRWVZXHZLW-GOSISDBHSA-N 465.597 1.654 0 40 JDAB CC(=O)c1cccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccccc4F)CC3)C2=O)c1 3346874 MGNRCAQQWSBIGI-IBGZPJMESA-N 459.499 1.667 0 40 JDAB CCc1nnc(NC(=O)CSc2nc(-c3ccccc3F)nc3c2c(=O)n(C)c(=O)n3C)s1 8902186 KNVURHOCSASXSP-UHFFFAOYSA-N 487.542 1.978 0 40 JDAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)N(C)C 9051487 MLZQLBMAHFIECB-HOCLYGCPSA-N 485.614 1.682 0 40 JDAB COc1ccc(N[C@H]2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1 9635427 SSJUPYCNCSOXJT-IBGZPJMESA-N 487.534 1.663 0 40 JDAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9876810 YHRRXBIGYBABHI-VFNWGFHPSA-N 469.510 1.690 0 40 JDAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 10273370 RJWVLSHYTOREJP-LJQANCHMSA-N 462.480 1.664 0 40 JDAB CCOc1ccc(NC(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)cc1S(=O)(=O)N(C)C 12548281 QXWCYAXIBARXIF-QGZVFWFLSA-N 464.466 1.848 0 40 JDAB NC(=O)N[C@H](CC(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccc(Cl)cc1 12550784 VXEPKWHIMJLJKO-OAHLLOKOSA-N 454.892 1.269 0 40 JDAB CSc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12600020 BGBDIHROUVPEPW-UHFFFAOYSA-N 451.526 1.620 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 13149943 UHZQZHHVDHZHLY-FQEVSTJZSA-N 460.508 1.536 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 14117809 KMZXTJBLRTYSTH-JOCHJYFZSA-N 488.522 1.114 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 14245989 YPYNCGHCOIMWGI-QFIPXVFZSA-N 456.524 1.973 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1C 20031502 DBVNYQGFXQMPEP-AWEZNQCLSA-N 455.558 1.024 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 20638737 PAURHCMYDZPAMS-QFIPXVFZSA-N 467.545 1.612 0 40 JDAB COc1ccc(C(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)cc1S(=O)(=O)NC(C)C 21478081 NJOSSARNAUQUEY-IBGZPJMESA-N 461.540 1.878 0 40 JDAB COc1ccc(OC)c(CN2CCN(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)c1 32862994 HGGXZLAYIKOMRX-INIZCTEOSA-N 462.572 1.940 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](NC(=S)Nc2cccc(C)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34695067 YGPIWLLWGXTPSY-SRHPJPHMSA-N 496.538 1.365 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NC[C@H]2COc3ccccc3O2)CC1 39990672 SVGTVCQQYUQPBU-FQEVSTJZSA-N 452.555 1.816 0 40 JDAB C[C@H](C(=O)NCCO)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719963 XFXDSAVQMZOSIO-HXUWFJFHSA-N 487.622 1.930 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222842954 BUYZQBTVISBMCL-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB Cc1cn([C@@H]2CN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC[C@@]2(C)O)c(O)nc1=O 257237922 HIUVRDSTWDZUET-FOIQADDNSA-N 465.432 1.850 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)COc3cccc4cccnc34)CC2)C[C@@H]1NS(C)(=O)=O 257326567 WXRHDJRUEWUTLM-RXVVDRJESA-N 463.556 1.064 0 40 JDAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1C 408908657 XNMGWFXRQGPCGA-UHFFFAOYSA-N 481.596 1.729 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037880203 QJIPEIDHUKTHPF-BJKOFHAPSA-N 487.507 1.665 0 40 JDAB CC(=O)N1CCN(C(=O)CCc2cccnc2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971324 KVWVFRIFTSDWOY-DGWZTRNLSA-N 491.629 1.431 0 40 JDAB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1 1640598 CXFDFSHVNKWFIH-MKXGPGLRSA-N 462.300 1.308 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2C1=O 3297158 ZYFYILODNKNGBX-SJKOYZFVSA-N 466.899 1.207 0 40 JDAB Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccccc1 3360910 YOEUYHPGHREXTG-UHFFFAOYSA-N 452.496 1.790 0 40 JDAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCCC2)c1 8780490 BPUMCGFCCSDYLE-UHFFFAOYSA-N 457.552 1.977 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9126295 UMMZMJBGJSMJCI-UHFFFAOYSA-N 457.530 1.148 0 40 JDAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NCc1cccnc1 9423259 PXLSYQCCUKBXND-MRXNPFEDSA-N 450.948 1.568 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(C)c(Br)c3)[C@H]2SC1 9431568 PUCMYBMTUFAQTM-CXAGYDPISA-N 469.313 1.673 0 40 JDAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4CCN(c5ncccn5)CC4)C3=O)ccc2c1 9531114 OOMFGERIJFDPBX-RUZDIDTESA-N 474.521 1.754 0 40 JDAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O 9731050 MFTUTZPZTRLTSL-JPGHVHQMSA-N 499.612 1.724 0 40 JDAB NC(=O)c1oc2ccccc2c1NC(=O)COCC(=O)Nc1c(C(N)=O)oc2ccccc12 11853062 LZYUXHOBUZVPTR-UHFFFAOYSA-N 450.407 1.971 0 40 JDAB C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)C(=O)N1CCCCC1 12046367 VPBVKGIAOXMFGG-QGZVFWFLSA-N 492.598 1.471 0 40 JDAB CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1cccc(S(N)(=O)=O)c1 12549039 NKQQRGZJSPTFAL-UHFFFAOYSA-N 469.361 1.996 0 40 JDAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12783551 MQHZEBMJTDSQNM-SFHVURJKSA-N 482.603 1.977 0 40 JDAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 13147604 XSASCHWXTZSBSE-HZPDHXFCSA-N 495.605 1.459 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1 14022357 NSXACTZRTNWCEO-UHFFFAOYSA-N 456.524 1.302 0 40 JDAB CCCn1c(SCC(=O)N(CC)CC(=O)NC(C)C)nc2cc(S(N)(=O)=O)ccc21 15355686 OWXZINGDGKJJEL-UHFFFAOYSA-N 455.606 1.559 0 40 JDAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 15385334 RPXOVBBDURMQAI-ROUUACIJSA-N 451.520 1.224 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)c(=O)[nH]c1=O 15544266 ZCPCMACWPCJIRW-UHFFFAOYSA-N 476.622 1.386 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1 15759693 AINYJSLRNMXUMD-UHFFFAOYSA-N 469.523 1.591 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 16009734 POBTUOSSPLAQCR-VGHKVXAASA-N 470.888 1.584 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 16032917 KFXHRMAUVDSABR-VLMJQKPGSA-N 460.534 1.478 0 40 JDAB biogenic COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nccs2)cc1 16955044 DIFRPSWWNWZDDN-UHFFFAOYSA-N 471.524 1.431 0 40 JDAB CCNS(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)c1 17044570 ZTMZEBZLRCLDNK-UHFFFAOYSA-N 454.526 1.492 0 40 JDAB CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@H]2CCCO2)CC1 19527959 FXVCQNNRVKXOGK-IERDGZPVSA-N 467.530 1.149 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 21600794 KJZIHYAZVWELPD-GKVSMKOHSA-N 462.506 1.927 0 40 JDAB CC(C)CCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 36370469 RENFKAYWEURTAI-UHFFFAOYSA-N 468.558 1.335 0 40 JDAB CCCS(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1 41085848 UIZZTSMFUXHJAJ-UHFFFAOYSA-N 451.549 1.815 0 40 JDAB COC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(C(=O)OC)c4)C(=O)[C@@H]32)cc1 102829202 VJNUXPCOCIULBU-ZWKOTPCHSA-N 465.422 1.192 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 409116918 MMLFZCHXQCUTHE-UHFFFAOYSA-N 453.948 1.984 0 40 JDAB O=C1N[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)Nc2ccccc21 524733405 ORUKZQOMEFGHFX-IBGZPJMESA-N 456.524 1.050 0 40 JDAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)C2CCOCC2)CCO1)N1CCOCC1 585286442 OYXPYHDDBNQUJE-QHCPKHFHSA-N 466.962 1.992 0 40 JDAB Cc1cc(C)n(CC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1 2731543 WAKDDRMSVXHWSO-XJKSGUPXSA-N 480.597 1.191 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C 3380906 FMWYFUJUJILXFD-BTDICHCPSA-N 460.940 1.385 0 40 JDAB CC1=NN(c2nc(N)nc(COCc3nc(N)nc(N4N=C(C)CC4(C)C)n3)n2)C(C)(C)C1 5836207 DVEBMZANZYKIAR-UHFFFAOYSA-N 454.543 1.667 0 40 JDAB CC(=O)Nc1nc(Cn2c(-c3nonc3NC(C)=O)nc3ccccc32)nc(NC(C)=O)n1 8925941 ANIKABKEDMWGMJ-UHFFFAOYSA-N 450.419 1.195 0 40 JDAB CS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)ccc21 9721316 JMQUGEGGQCNNNR-HSZRJFAPSA-N 453.520 1.975 0 40 JDAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CCN2CCc3ccccc3C2)n(C)c1=O 10109015 OYJZQQXSIJMQDO-UHFFFAOYSA-N 469.549 1.716 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)NC)c2)NC(=O)N[C@@H]1c1cccs1 12720895 OPLDMYYJNDBUJU-QGZVFWFLSA-N 479.536 1.684 0 40 JDAB CN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12930873 SCGNKXVNCFAYEH-UHFFFAOYSA-N 464.478 1.336 0 40 JDAB COCCn1nnnc1[C@H](C(C)C)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498801 GCQDFTJXLPNFBI-NRFANRHFSA-N 472.546 1.514 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)c1 14200291 NUPZIEMDORDABL-MBSDFSHPSA-N 476.599 1.637 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)C1=O 14231204 VAVDJGBXAYXYGT-RPBOFIJWSA-N 477.521 1.818 0 40 JDAB CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)c3cccn3C)[C@@H]2C(=O)N[C@H]2CCCNC2=O)c1 15708800 DXBLNIUYJSVACW-BJLQDIEVSA-N 498.609 1.547 0 40 JDAB biogenic,in-vitro CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc4nsnc34)CC2)cc1 19077427 RQVSXOWQPMZELU-UHFFFAOYSA-N 489.579 1.813 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1Cl 19820875 VVZGOAQRJBOKCI-FQEVSTJZSA-N 484.988 1.521 0 40 JDAB CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)c2ccc(Cl)cc2)c(=O)n3C)CC1 23108455 CHFCVSDTVSHXKH-UHFFFAOYSA-N 455.902 1.300 0 40 JDAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)nnc1-c1ccco1 24771559 IVDZEDYRFZRTAT-UHFFFAOYSA-N 480.572 1.788 0 40 JDAB COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 101452025 FRZXJZPCLKMHAP-CMCWBKRRSA-N 467.909 1.934 0 40 JDAB O=C(O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H](O)[C@H]1COC2(CCCCC2)O1 207082094 JKTMZICCPXRFGQ-OMQSBVIBSA-N 493.557 1.403 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222388685 HCQMWHHVSGXUMU-QGZVFWFLSA-N 464.563 1.910 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1 524730734 VFDSUHHOROWBNN-ZFMNYDKASA-N 468.554 1.755 0 40 JDAB biogenic CC(=O)N1CCN(C(=O)c2cccc(O)n2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913129 GSLBSUXPWITLOF-MQSCRBSSSA-N 481.590 1.041 0 40 JDAB CC(=O)N1CCN(Cc2c(C)n[nH]c2C)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 2037971345 RMDHJPTWAPSBEY-HJOGWXRNSA-N 466.623 1.417 0 40 JDAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 2649790 HOONXSNWMNWGFZ-ZDUSSCGKSA-N 463.468 1.016 0 40 JDAB Cn1ncc(NC(=O)c2ccn(Cn3nnc(-c4ccccc4)n3)n2)c1C(=O)NCc1ccco1 2788165 SFEDAPNMFKLDED-UHFFFAOYSA-N 472.469 1.551 0 40 JDAB CCCCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nc2c1c(=O)n(C)c(=O)n2C 6162154 UWPLQJZCRHRWLY-UHFFFAOYSA-N 494.599 1.906 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 8966003 KZAYRDBPVDXNNE-QFIPXVFZSA-N 452.423 1.336 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)Nc3nccs3)C2)cc1 9419001 BQKNZKTVHQFNLH-CQSZACIVSA-N 452.558 1.697 0 40 JDAB NS(=O)(=O)c1ccc(CN2C(=O)N[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 9453043 FGEWINLWCSRYDK-QGZVFWFLSA-N 456.402 1.074 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 9509995 CPEYSWMCBVVXML-CJNGLKHVSA-N 493.563 1.477 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccccc1N1CCOCC1 9635429 MVFLREYZTZOBNT-INIZCTEOSA-N 461.540 1.990 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1 9764181 KRXDRUIBZPVFHE-FQEVSTJZSA-N 463.943 1.561 0 40 JDAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9953558 PCPVMTDODJZKHO-OAQYLSRUSA-N 477.558 1.917 0 40 JDAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)n1 10188041 WLLCJQJFGSBJRL-UHFFFAOYSA-N 487.519 1.369 0 40 JDAB COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)c(OC)c1 10705379 KMOLXBKKFDGHIU-UHFFFAOYSA-N 464.540 1.839 0 40 JDAB O=C(Cc1ccccc1)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCCc1ccccc1 12293927 FNWGDDNQJRXPLV-HXUWFJFHSA-N 453.564 1.997 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 12866893 RARXGKUACOYCAU-NOLJZWGESA-N 457.524 1.209 0 40 JDAB biogenic CCCCn1c(N)c(N(CCOC)C(=O)c2cc(OC)c(OC)c(OC)c2)c(=O)[nH]c1=O 13041228 WVLWXQKSIQXMAY-UHFFFAOYSA-N 450.492 1.238 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC3CCCCC3)c2)CC1 13063043 NHEZUOHEECVZLJ-UHFFFAOYSA-N 451.545 1.145 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)CC1 13128089 FGCPMLPSYVJNKD-UHFFFAOYSA-N 491.957 1.946 0 40 JDAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)OCCN1C(=O)c2ccccc2C1=O 13129393 HZIXYEMGHJNILC-UHFFFAOYSA-N 478.288 1.679 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1C 13732999 FOXGIOBNOYLPPY-SFHVURJKSA-N 494.591 1.760 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@H]1CCS(=O)(=O)C1 14245025 SVCFEJXSACHBNA-KBPBESRZSA-N 495.623 1.763 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)c1 14607032 HJQZIAWBIITKJM-GOSISDBHSA-N 455.490 1.848 0 40 JDAB Cn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1[C@H]1CCS(=O)(=O)C1 14702772 JOVNJPQHISLXKD-AWEZNQCLSA-N 453.565 1.297 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)CC2)c1 18281170 OHLKYTGVJQKLSA-RUZDIDTESA-N 496.589 1.530 0 40 JDAB CCN(c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O 20033685 BCNDQPDHNANLIC-UHFFFAOYSA-N 495.623 1.952 0 40 JDAB COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1 22609658 LFEKIQQQNLQYAW-NRFANRHFSA-N 499.999 1.826 0 40 JDAB O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCN(c2ncccn2)CC1 22875594 QRGOCNPVPDFXSU-UHFFFAOYSA-N 466.361 1.642 0 40 JDAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1 23103958 HUUHZWDOEXUSAQ-SFHVURJKSA-N 487.582 1.744 0 40 JDAB COc1cccc(/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c2cccc(OC)c2)c1 23763105 NPLSDOQWHYVQOP-WGDLNXRISA-N 496.516 1.749 0 40 JDAB CCC(CC)[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1 26307623 DOAMWPPIURFCCN-OAQYLSRUSA-N 452.621 1.840 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1 57414353 AWBLEXKAZWAXEA-OAQYLSRUSA-N 469.586 1.664 0 40 JDAB CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 65512210 XAAFAQFHFABZGJ-SFHVURJKSA-N 459.012 1.713 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCO)cc1 222869482 OHWLSIWZPJWAKN-QGZVFWFLSA-N 479.574 1.582 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCCCO)c2ccccc2)cc1 223537411 SWOOZAJKXBYABO-JOCHJYFZSA-N 477.583 1.155 0 40 JDAB CN([C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1)S(C)(=O)=O 224345813 GYDWAUHALBFHOX-OAQYLSRUSA-N 495.623 1.599 0 40 JDAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CN2C(=O)COCC2=O)n1 257303262 SGKZYZJIWBCFNQ-GOSISDBHSA-N 455.490 1.788 0 40 JDAB CN1CCC(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 585283743 HAQLFXQGONPACG-VWLOTQADSA-N 477.577 1.783 0 40 JDAB CCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 8621463 ROJWFFKHTLSOCS-LJQANCHMSA-N 455.536 1.518 0 40 JDAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc3c(c2)OCCO3)no1 8677140 GOWMCPDXPOYNCN-QGZVFWFLSA-N 472.498 1.801 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)S(=O)(=O)/C=C/c1ccccc1 8825788 SWBPYAASFMWZCZ-SFQUDFHCSA-N 477.608 1.593 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCc1ccc(F)cc1 9577665 TXFFCOZGNKJNTN-IBGZPJMESA-N 467.494 1.443 0 40 JDAB COc1cccc(CNC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)c1 9708541 UKYWCPNRMUXBPD-UHFFFAOYSA-N 487.578 1.660 0 40 JDAB Cc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 10233466 IGFKRCFROAPRFW-UHFFFAOYSA-N 492.561 1.727 0 40 JDAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc2c(c1)OCO2 10932003 YZILIHCLNHNZIV-CQSZACIVSA-N 494.497 1.437 0 40 JDAB C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)C(=O)N1CCCC1 12579416 CEQPSTOAVUMDCB-INIZCTEOSA-N 478.571 1.081 0 40 JDAB Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCc4ccccc43)n2)cc1S(=O)(=O)N1CCOCC1 15669229 PCFMTDSNWBBWCQ-UHFFFAOYSA-N 494.573 1.829 0 40 JDAB CC(C)Cn1c(N)c(C(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O 15940604 GNAUZIIPAUTCLG-UHFFFAOYSA-N 457.405 1.609 0 40 JDAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCN2CCOCC2)c2cccs2)cc1 17043127 SROAZUJJTHCAFS-IBGZPJMESA-N 465.597 1.136 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCn2c(=O)oc3ccccc32)c(=O)[nH]c1=O 18118816 DVEHGVMXGNFCLA-UHFFFAOYSA-N 479.493 1.297 0 40 JDAB CC[C@H](C)[C@H](N)CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C 22048593 MQEDDQFPLNXNGS-NRDMVMEKSA-N 470.632 1.859 0 40 JDAB in-vitro CNC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)OC)c3ccccc3Cl)CC2)cc1 22287334 TURMDMDJSFOUIX-LJQANCHMSA-N 465.959 1.920 0 40 JDAB COc1ccc(CN(C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OC 32962365 HJFYGVLVVHHBQP-UHFFFAOYSA-N 454.570 1.987 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(F)cc4)c(=O)c3s2)C1 33141240 IJADDPULIKKUTC-ZDUSSCGKSA-N 458.519 1.983 0 40 JDAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 36383712 WFYZBKIKWLFQCZ-YJBOKZPZSA-N 492.575 1.287 0 40 JDAB COCCCN(C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@H]2C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 36390216 GUUIXMVZBWZEPY-NCXUSEDFSA-N 491.633 1.818 0 40 JDAB COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCN(Cc3ccccc3)CC2)cc1C 36594941 SSHMVOIRVAWTSZ-FYYLOGMGSA-N 478.636 1.761 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)cc1 36614770 VYZZGHVXUUIPMO-UHFFFAOYSA-N 478.543 1.989 0 40 JDAB O=C(NC[C@@H]1CN(c2ccc(N3C(=O)COC[C@H]3O)cc2)C(=O)O1)c1ccc(Cl)s1 44136406 DZZZOMQJUMULNY-CZUORRHYSA-N 451.888 1.838 0 40 JDAB in-vitro Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN([C@@H](C)C(=O)N3CCCCC3)CC2)cc1 78752116 IDNWJNZESLKGOW-UNMCSNQZSA-N 476.643 1.693 0 40 JDAB COc1cc(NC(=O)[C@@H]2C[C@H](c3cnn(C)c3C)NS(=O)(=O)N2C)c(OC)cc1Cl 208531582 CSQXROAENRVYGP-HIFRSBDPSA-N 457.940 1.617 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 222242884 NUGCCCLKBVSQEM-NXEZDXNNSA-N 497.241 1.557 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1OC 222573096 WCHHJZHAEOGROG-MRXNPFEDSA-N 461.540 1.771 0 40 JDAB CCS(=O)(=O)Nc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224228091 BGHFKGPJVLVBIJ-UHFFFAOYSA-N 455.558 1.507 0 40 JDAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1CC[C@@](O)(CN2CCC(F)(F)CC2)C1 257244665 IMHNQKYJFHUZGD-OAQYLSRUSA-N 454.518 1.438 0 40 JDAB Cc1cc(C)c2[nH]c(CCC(=O)N3CCC[C@@]4(CC3)Cc3c(n(C)c(=O)n(C)c3=O)O4)nc2c1 257253584 JZMBTEQSAHYBTF-RUZDIDTESA-N 465.554 1.896 0 40 JDAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I 409138908 JOVTVXRCFRQPMW-ONNFQVAWSA-N 463.205 1.876 0 40 JDAB C[C@H](Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)C(=O)NC[C@@H]1CCS(=O)(=O)C1 506792935 AXQWSOXGPSKKMK-QWRGUYRKSA-N 493.895 1.651 0 40 JDAB CCc1ccccc1NC(=O)CN1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1 643585311 XWYVMEFOWHBAIA-LSQMVHIFSA-N 479.618 1.275 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccccc1 656540 JRRIJCQINDJKIH-PZHBDVNGSA-N 488.569 1.989 0 40 JDAB Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 1625751 IVTVGDXNLFLDRM-OAHLLOKOSA-N 458.496 1.977 0 40 JDAB biogenic CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1 3210403 IWMSTZHQZFWFKI-UHFFFAOYSA-N 481.577 1.973 0 40 JDAB COc1ccc2cc(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 6198582 FLYQYYLWIYMVAK-UHFFFAOYSA-N 461.632 1.497 0 40 JDAB Cc1ccc2nc3c(cc(C(=O)N[C@@H]4CCS(=O)(=O)C4)n3Cc3ccccc3)c(=O)n2c1 9003987 HIVGOOGVBWJMBH-QGZVFWFLSA-N 450.520 1.923 0 40 JDAB C[C@@H]1CCCC[C@@]12N=C(O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)C2=O 9083359 OWDFPIKMBOPSSI-SPLOXXLWSA-N 472.527 1.921 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O 9647058 IQULFNXRSCKNPP-VGOFRKELSA-N 462.572 1.161 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1=O 9737826 XWUYKAHKOGFCKW-UHFFFAOYSA-N 456.524 1.606 0 40 JDAB O=C(C[C@@H]1NC(=O)N(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1=O)N1CCOCC1 12898441 KXEDTIPYNXVJQW-FPOVZHCZSA-N 453.495 1.263 0 40 JDAB COCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2sc3c(c2c1=O)CCC3 12922537 PIURPDYHWBADDJ-UHFFFAOYSA-N 464.613 1.814 0 40 JDAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OCC)C1 13688691 DHHZFJDTZHIYLX-CQSZACIVSA-N 474.557 1.116 0 40 JDAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1)c1ccccc1 14235046 QXDOXHHVABRQOH-GHTZIAJQSA-N 491.635 1.671 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 16012504 JHQOTBFVEWXQPS-XITLKHQFSA-N 458.946 1.967 0 40 JDAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCN(C)CC2)cc1 22795534 AJQNCUIGINPOFT-FQEVSTJZSA-N 454.527 1.510 0 40 JDAB O=S(=O)(c1cccc(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1)N1CCOCC1 22913908 UUOWUHXMYLFJMJ-UHFFFAOYSA-N 457.596 1.960 0 40 JDAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 23254047 WKDJJUBPLXCEHT-HDICACEKSA-N 496.564 1.471 0 40 JDAB O=C1COc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)cc2N1 23342919 QRDRTWYCOMZIDJ-MRXNPFEDSA-N 459.480 1.581 0 40 JDAB Cc1cc(C)n2nc(C(=O)N3CCN(Cc4nc5sc6c(c5c(=O)[nH]4)CCCC6)CC3)nc2n1 25748430 KTVPBIAUVSUSGP-UHFFFAOYSA-N 478.582 1.876 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(c3cnccn3)CC2)cc1 32901809 VZCQITMZDWABDZ-SFHVURJKSA-N 465.601 1.234 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(N)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 33629007 SEYULPKMWZFFGG-BHSBJAHRSA-N 493.541 1.281 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1 56936205 MLCUQGURSDVVCG-LJQANCHMSA-N 498.609 1.308 0 40 JDAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 62613347 XNBNZOVDVGYNKJ-UHFFFAOYSA-N 491.566 1.666 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222625398 ZGHOJVFOYZEWSW-OAHLLOKOSA-N 461.515 1.914 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)s1 222960870 NVRIIVJVEZDPNW-LBPRGKRZSA-N 458.543 1.277 0 40 JDAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3c(c1)n(C)c(=O)n3C)C2 257227365 FOYLQJRDNJVWGH-FZBZCGEPSA-N 490.608 1.699 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNS(=O)(=O)c3cccnc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257247228 IYBMGVZIQMUBFP-GQXITKFISA-N 489.638 1.897 0 40 JDAB CCCC[Sn]1(CCCC)O[C@@H]2[C@@H](n3ccc(=N)nc3O)O[C@@H](CO)[C@H]2O1 263609125 USALKYCONOYHAU-BMWLADNOSA-N 474.146 1.784 0 40 JDAB CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O 408706467 XNKOEBLMRSHAAV-UHFFFAOYSA-N 497.595 1.116 0 40 JDAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)C3[C@H]4CCCC[C@H]34)CC2)CN1 643566612 UJMRNYHNTRDCPE-XSDIEEQYSA-N 456.583 1.895 0 40 JDAB CCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(N)=O)c5ccccc54)c(=O)n3n2)cc1 2260066 BRKQWRSEFFERNB-HNENSFHCSA-N 461.503 1.357 0 40 JDAB COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)c2N)cc1OC 2689104 XVNRNHPVGSVNTK-UHFFFAOYSA-N 482.497 1.260 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 3356338 VAJAHVQWPOPMEL-DEOSSOPVSA-N 482.562 1.303 0 40 JDAB C[C@H](OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8770953 FOZPTPGYEMOJGL-NSHDSACASA-N 484.328 1.397 0 40 JDAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 8776238 YOZIHMJVCFWCQS-KNQAVFIVSA-N 481.513 1.843 0 40 JDAB Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1 9111815 HATATQYFARMXDW-UHFFFAOYSA-N 483.554 1.154 0 40 JDAB COc1ccc(CCN(C)C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1OC 9469861 UWHLUSSDVNMBSO-UHFFFAOYSA-N 495.623 1.913 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NCc3ccco3)c2)C[C@H](C)O1 9630569 ALFDVMPCKLAPNZ-GJZGRUSLSA-N 479.511 1.260 0 40 JDAB COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713335 UVBCKNHDKNURMF-UHFFFAOYSA-N 489.488 1.996 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9796793 VIYNMDGQAQVUFE-SFHVURJKSA-N 486.612 1.045 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 10385802 SZSLMRYEVDZYSM-WOJBJXKFSA-N 484.509 1.548 0 40 JDAB Cc1ccc(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(C)c1 10708180 IPGNNNXWHFEXFX-UHFFFAOYSA-N 487.601 1.918 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)n(C)c1=O 12539835 ZMTVXWYUNBFFJA-IBGZPJMESA-N 494.552 1.021 0 40 JDAB COc1ccc(CC(=O)NC2CCN(S(=O)(=O)c3ccccc3C(=O)O)CC2)cc1OC 12644766 ZWAUUIMOVSCHIH-UHFFFAOYSA-N 462.524 1.914 0 40 JDAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 12985847 LBRSWFBUYMHENZ-JYJNAYRXSA-N 475.011 1.647 0 40 JDAB CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C 17440323 AADHGWGGROCAHV-UHFFFAOYSA-N 477.569 1.638 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1N1CCCC1=O 19934373 LHRBXWQKSMKPOH-UHFFFAOYSA-N 493.607 1.826 0 40 JDAB CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 34036632 CXBGOBGJHGGWIE-UVMTUAEXSA-N 456.539 1.641 0 40 JDAB O=C(O)CN1C(=O)COc2cc(S(=O)(=O)N[C@H](C(=O)O)C34CC5CC(CC(C5)C3)C4)ccc21 40158787 HTJVHUBJSQWERC-IPKXXJKPSA-N 478.523 1.445 0 40 JDAB CCOc1ccccc1NC(=O)Cn1c(=O)n(CCc2nc(C)no2)c(=O)c2cc3c(cc21)OCO3 62728258 YDMMVIITTWZMBM-UHFFFAOYSA-N 493.476 1.863 0 40 JDAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1ccccc1 96307674 QKUZWMZHUNBKSR-NRFANRHFSA-N 493.608 1.593 0 40 JDAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 169329939 PDUZQRJSVCSRKJ-PMSBVJTCSA-N 472.542 1.556 0 40 JDAB Cc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1N(C)S(C)(=O)=O 224260710 DZKZHIYIQKVXQX-UHFFFAOYSA-N 469.585 1.450 0 40 JDAB Cc1cnc(NC(=O)CN2CCN(S(C)(=O)=O)C[C@@H](COCc3ccccc3)C2)s1 257332477 XXLRAASOUXJCCS-SFHVURJKSA-N 452.602 1.800 0 40 JDAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCC(C(N)=O)CC1 408589352 HDKDIEGNPVXZPH-UHFFFAOYSA-N 457.552 1.849 0 40 JDAB CS(=O)(=O)NCC(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643563850 BCQZOCVPUZBLKG-UHFFFAOYSA-N 467.588 1.154 0 40 JDAB C[C@@]12CCC[C@@](C)(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]1CC[C@]13CC(=O)[C@](C)(CC[C@H]12)C3 1772591729 MXPANPFFHMVCBQ-HBYLPZPISA-N 480.598 1.702 0 40 JDAB CCOC(=O)c1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)cc1 2259693 FEOYLVRFKCRMPP-ZCXUNETKSA-N 468.922 1.946 0 40 JDAB COc1ccc([C@@H](CC(=O)NCC(=O)O)NC(=O)COc2ccc3ccc(=O)oc3c2)cc1OC 8764239 FYJACFFLLHIYAH-QGZVFWFLSA-N 484.461 1.637 0 40 JDAB biogenic Cn1cnc2c1c(=O)n(CCCSc1ccc(S(=O)(=O)N3CCCCCC3)cn1)c(=O)n2C 9201394 IRCIQDIYXRBSEX-UHFFFAOYSA-N 492.627 1.576 0 40 JDAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9313860 CBANZCKRNZITJL-UHFFFAOYSA-N 465.535 1.743 0 40 JDAB COCCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nnc1-c1ccncc1 9491072 OZYGALHFXANMJS-QFIPXVFZSA-N 481.538 1.577 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9577171 PERBNKNCNUUHSO-GOSISDBHSA-N 469.922 1.649 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9875422 QUBIICUAMZQSQS-DEOSSOPVSA-N 498.561 1.430 0 40 JDAB Cc1ccc(OC[C@@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10385046 REVQLJOUBIMWIX-SFHVURJKSA-N 481.557 1.189 0 40 JDAB COc1cccc(CCNS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 11904748 VJQWQBZGNCYDLT-UHFFFAOYSA-N 452.554 1.900 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)CC1 11905998 PBDMIDBRCFFYHH-UHFFFAOYSA-N 479.580 1.581 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 11907007 PHBBMBXYNAIRGI-UHFFFAOYSA-N 453.517 1.403 0 40 JDAB O=C([C@H]1CN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c2ccccc2O1)N1CCOCC1 12745791 IPSASUUBCJWBLG-LJQANCHMSA-N 470.526 1.284 0 40 JDAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12780898 FRMKVOKKZXEFJW-WIYYLYMNSA-N 451.589 1.898 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1 12980407 BQJUSNQMPFPVOC-HNNXBMFYSA-N 470.573 1.581 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 13149601 BCILPAJFUUDTTJ-UHFFFAOYSA-N 450.469 1.664 0 40 JDAB COc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N(C)C 14252059 DFPFRGGZLXPWNL-IBGZPJMESA-N 465.547 1.888 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(=O)[nH]c1=O 14624290 ZENGKQSLSSGOGN-GFCCVEGCSA-N 461.544 1.645 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959583 YNIQIZNRUKXHJG-GGMMCWFTSA-N 496.907 1.173 0 40 JDAB biogenic CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)NC[C@H](c3ccco3)N3CCOCC3)cc2)C1=O 19818988 XPVRAYBNGPHPQU-GOSISDBHSA-N 497.595 1.334 0 40 JDAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O 22621533 BGOHCHRPQCDROH-UHFFFAOYSA-N 450.499 1.542 0 40 JDAB O=C(NCCCO)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851447 JDEUEQNIHSBUST-FQEVSTJZSA-N 472.517 1.033 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(=O)N1CCc1cccs1 23843650 IXUKMUZQXXEHTC-UHFFFAOYSA-N 480.543 1.185 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 23873158 ZVDCBOYSVVVYQC-QFIPXVFZSA-N 472.523 1.146 0 40 JDAB CCOC(=O)c1cnn(-c2ccc(NC(=O)Cn3ccc(=O)[nH]c3=O)cc2)c1C(F)(F)F 24646382 LUFBWRGQIWFZQI-UHFFFAOYSA-N 451.361 1.557 0 40 JDAB Cn1cc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 36685817 UBHWOABEZRIFBI-UHFFFAOYSA-N 476.581 1.836 0 40 JDAB CCn1c(CCC(=O)N[C@@H](C)C(=O)NC2CCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 48300301 ZPDRYOVMFNVDEM-HNNXBMFYSA-N 463.604 1.803 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)CNC(C)=O)sc(-c2ccccc2)c1C 48342322 MNOHIFYSXPDHSV-UHFFFAOYSA-N 475.523 1.634 0 40 JDAB CNC(=O)c1nn(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)c2ccccc12 57354975 RELRRHYDZHUXPG-UHFFFAOYSA-N 469.567 1.419 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)NCc3ccncc3)C2)cc1 95482647 ZWYCJTLUYWPQFV-SJLPKXTDSA-N 460.556 1.312 0 40 JDAB CCOC(=O)Cn1/c(=N\C(=O)c2cc(C)nn2CC)sc2cc(S(N)(=O)=O)ccc21 101342218 NKYAGTLGLUYLQL-CZIZESTLSA-N 451.530 1.179 0 40 JDAB Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4ccccc4C(F)(F)F)[C@@H](O)[C@H]3O2)cn1 225516884 PLHFWPUNYVVPOI-MAWREPJSSA-N 468.476 1.521 0 40 JDAB biogenic,in-vitro CCN(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 226055459 NCWFQQHIWMXZRM-UHFFFAOYSA-N 483.612 1.417 0 40 JDAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)C3CN(C4CCCCC4)C3)CC2)CN1 643565484 FQOIKVSXEWWBOT-BJKOFHAPSA-N 499.652 1.723 0 40 JDAB O=C1c2ccccc2C(=O)N1CCOCCOCCOCCN1C(=O)c2ccccc2C1=O 1720516 UYVARKZPBLYEIH-UHFFFAOYSA-N 452.463 1.629 0 40 JDAB COc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 2140651 XCUYVNNGSQRJGV-KWXDATOUSA-N 450.488 1.537 0 40 JDAB biogenic O=C(COc1ccc(Br)cc1CO)N1CCN(S(=O)(=O)c2ccccc2)CC1 3324683 BQMKYOCOJCOJMC-UHFFFAOYSA-N 469.357 1.853 0 40 JDAB Cc1nc(C)c(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1C(=O)Nc1cccc2c1C(=O)NC2=O 5808801 WYTKVPXXEUURGN-UHFFFAOYSA-N 483.440 1.970 0 40 JDAB COC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)sc(C(C)=O)c1C 6300103 TUHSRYOAYCFRPS-UHFFFAOYSA-N 479.540 1.061 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6905082 TVOSCPBETWEHFZ-IBGZPJMESA-N 483.550 1.676 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)CC1 9095664 OTWKFNBVCVHEGH-IBGZPJMESA-N 473.599 1.863 0 40 JDAB CC(=O)N1CCN(C(=O)CSc2nnc(COc3cccc(Br)c3)n2N)CC1 9507954 XWZDIHXMLALRMQ-UHFFFAOYSA-N 469.365 1.116 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)c(C)c1 9577060 LHBJVBDYBTUQNA-NRFANRHFSA-N 491.585 1.963 0 40 JDAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 9594186 DDAQYNWEXIFJRH-UHFFFAOYSA-N 453.451 1.829 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1OC 11904956 IBIPJNMLYOIFRI-CQSZACIVSA-N 468.553 1.537 0 40 JDAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 12568721 SCZDPCITLRBEJS-XMMPIXPASA-N 450.495 1.520 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12749649 BJXLXBHZLSSZKT-IBGZPJMESA-N 460.512 1.959 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 12907774 CUKUPNUEQDNTFK-FQEVSTJZSA-N 477.608 1.457 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)NC(=O)N[C@@H]1C 13069963 IUYJGXMWBPQBOS-GFCCVEGCSA-N 467.434 1.751 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(NC(C)=O)c1 13727800 XBHHKISDTTUNEV-GFCCVEGCSA-N 467.525 1.767 0 40 JDAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 14066453 CVNVQIYVDCMDRP-MRXNPFEDSA-N 466.537 1.566 0 40 JDAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)c(C)c1C 14197165 DJKXXPWMSGMFGY-UHFFFAOYSA-N 485.672 1.733 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 14244911 YYTWXBGZOSFHMH-UHFFFAOYSA-N 468.963 1.428 0 40 JDAB O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=N1 14607011 ZZSDEUHWMLBYIK-KRWDZBQOSA-N 479.493 1.145 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 15892598 GHVAFFRWIYUNID-UHFFFAOYSA-N 497.595 1.284 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)c(C)c1 20032103 PDVDNLLLBAYSPX-IBGZPJMESA-N 479.624 1.976 0 40 JDAB Cn1c(=O)c2c(ncn2CCC(=O)OCc2csc(COc3ccc(F)cc3)n2)n(C)c1=O 32842837 BZUGYXJAVHBHPO-UHFFFAOYSA-N 473.486 1.742 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 36625414 GDQARJQXWBCVJF-HSZRJFAPSA-N 471.579 1.914 0 40 JDAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CCOCC3)cc2)cc1 48303498 ULIRMMVJJAETMI-NRFANRHFSA-N 494.591 1.775 0 40 JDAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3ccc(F)cc3)nc12 48988913 OJVXKABDTWIVEW-MRXNPFEDSA-N 494.527 1.571 0 40 JDAB CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CC1 95349823 FEQADVSSRLLLRI-UHFFFAOYSA-N 470.661 1.533 0 40 JDAB O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104246236 ZXWCLSAYKMJBPG-HOTGVXAUSA-N 450.520 1.838 0 40 JDAB biogenic CCS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 224415308 OXUFOYWMEXVIQB-UHFFFAOYSA-N 487.644 1.418 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 408701718 DKMZTPMQZOUDQS-UHFFFAOYSA-N 492.506 1.542 0 40 JDAB C[C@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704154 KKWVESLFGKMHBA-CYBMUJFWSA-N 460.512 1.441 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3cccn3)CCO2)ccc1Cl 585285525 LETSONNNDYBIEF-DEOSSOPVSA-N 490.004 1.686 0 40 JDAB COC(=O)[C@H](CC[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 1707520 WCLYVNPYCVTHFL-ROUUACIJSA-N 464.430 1.442 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3F)n2N)cc1 2640530 BDWGZKXOONKDQG-UHFFFAOYSA-N 464.548 1.703 0 40 JDAB CC1=NN(CCCO)c2nc3c(c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n3C)n2C1 8706089 IDMATCYAYXWLCJ-UHFFFAOYSA-N 451.314 1.830 0 40 JDAB C[C@@H](OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8770956 FOZPTPGYEMOJGL-LLVKDONJSA-N 484.328 1.397 0 40 JDAB NC(=O)c1ccccc1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 9252765 HQDDQXVDTZZKRL-UHFFFAOYSA-N 458.496 1.507 0 40 JDAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 10246987 VWNNFTHTLPWSOY-CQSZACIVSA-N 463.512 1.363 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O 10276603 YWFBMKDHTKXYHX-NPMXOYFQSA-N 453.451 1.181 0 40 JDAB COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1 12906585 CWRDSDSDHQAPDD-UHFFFAOYSA-N 480.583 1.659 0 40 JDAB COc1ccccc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)C1=O 13056643 BFDVBJBUBBTZSQ-HXUWFJFHSA-N 457.552 1.950 0 40 JDAB Cc1ccc(NC(=O)NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c(C)c1 13108178 JLYYHGUPSNAEBP-UHFFFAOYSA-N 474.539 1.914 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 13165024 SOUITXFKGWBFIU-GAJHUEQPSA-N 491.566 1.183 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc2n(C)c(=O)c3ccccc3n12 16680786 QBMMDMSLXNAIQS-CQSZACIVSA-N 451.508 1.972 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC4)nc(N)c32)cc(C(=O)OC)c1 19974114 QJTHWTJDFKCRNN-AWEZNQCLSA-N 468.470 1.297 0 40 JDAB CCOC(=O)C1=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H](c2ccccc2F)C(C(=O)OC)=C1N 20459044 YKMAIPLSSUNRGI-GUOCTKQSSA-N 498.507 1.719 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 22804881 FRGKVDZYWDBSIR-UHFFFAOYSA-N 493.674 1.722 0 40 JDAB COc1ccc(S(=O)(=O)NCCNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)cc1 22971448 FTPZXFAIKANVDI-LJQANCHMSA-N 465.597 1.641 0 40 JDAB COc1cc(-c2noc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)n2)ccc1OC(F)F 23290093 LGINTESDVHQADI-CQSZACIVSA-N 458.487 1.651 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N[C@@H]1CCCc2ccccc21 35526377 NLHZAAXOLSTZBQ-OAQYLSRUSA-N 471.579 1.958 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 71892573 YTCXOWIYOLXIET-MSOLQXFVSA-N 489.685 1.233 0 40 JDAB CCOC(=O)N1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 72329748 WMGOSVWNIJDCNU-UHFFFAOYSA-N 484.469 1.093 0 40 JDAB Nc1c(S(=O)(=O)O)cc2c3c(cc(S(=O)(=O)O)cc13)C(=O)N(Cc1ccccc1)C2=O 95471061 IFHTXSNSTMWDJW-UHFFFAOYSA-N 462.461 1.712 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225436262 LNRBLQGBRCJRII-HNNXBMFYSA-N 461.515 1.914 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1S(=O)(=O)N1CCOCC1 225680029 RTTDVRONSJAGHR-UHFFFAOYSA-N 499.592 1.430 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cc(COc4ccc(F)cc4)on3)CC2)C[C@@H]1NS(C)(=O)=O 257277672 NYXSOVPJDFCJEP-FPOVZHCZSA-N 497.545 1.457 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ncn[nH]3)C2)c1 260743365 PDEYFMMSPGPXBX-ZDUSSCGKSA-N 455.562 1.131 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)c1ccccc1F 1864946 REJIPJFGHGZNMH-SFHVURJKSA-N 452.320 1.457 0 40 JDAB C=C(O)O[C@@H]1[C@H](COC(C)=O)O[C@H](OCc2ccccc2F)[C@H](NC(C)=O)[C@H]1OC(C)=O 4131531 XFHGIISRFRDGLH-QSUVIHHLSA-N 455.435 1.481 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H](OC(C)=O)[C@H]1OC(C)=O 4974832 YNLSOXOIDFKJRM-HKUMRIAESA-N 461.258 1.847 0 40 JDAB O=C(C1CC1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 8745429 BHBSUBRWEKPMON-OAQYLSRUSA-N 499.589 1.428 0 40 JDAB Cc1nn(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 9495246 GLQHEWUAJIUTFA-UHFFFAOYSA-N 496.655 1.990 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1 9518676 ITJHYSRAMQTAGN-UHFFFAOYSA-N 481.600 1.791 0 40 JDAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2)c1 9630695 CPFOCNCKCOSXRY-HNNXBMFYSA-N 477.539 1.907 0 40 JDAB CC[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)o1)N(C)C 9662068 SDRFCNWDPYETMW-INIZCTEOSA-N 453.590 1.708 0 40 JDAB COc1ccc(CCn2c(C)cn3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1OC 9713070 SXYZTHBSKWTVIY-CQSZACIVSA-N 453.499 1.868 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 9806768 NTKJCSVRYMHQRE-GOSISDBHSA-N 475.567 1.332 0 40 JDAB C[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 10265733 PJNWGRKMHFIETD-ZDUSSCGKSA-N 469.541 1.492 0 40 JDAB CN1CC(=O)N(CCCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1=O 12605401 LYPZAINWIBMHQL-UHFFFAOYSA-N 488.522 1.871 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)Nc2ccccc2Br)cc1 12767743 FMBSKJUZIIBLPG-UHFFFAOYSA-N 470.345 1.881 0 40 JDAB 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JDAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1=O 643555680 ALNLBLUTNICSLA-VWLOTQADSA-N 459.587 1.570 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(CC(=O)N2CCCc3ccccc32)CCCCOC[C@H](O)[C@@H]1O 643584791 KFCASJHGRTYBTO-GNKBHMEESA-N 491.629 1.054 0 40 JDAB O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCC1 859448 VIAOZVFABCJJPC-JOCHJYFZSA-N 452.507 1.786 0 40 JDAB O=C1CN(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2N1 2622131 KBQQKQLEDCFFPX-JXMROGBWSA-N 485.518 1.249 0 40 JDAB CCOC(=O)CC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 3280420 MLBCCPTUMHXMNL-UHFFFAOYSA-N 455.514 1.372 0 40 JDAB COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12 8870499 SEGJTGSMMYFNGA-UHFFFAOYSA-N 454.482 1.743 0 40 JDAB Cc1ccc(-n2c(CCC(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 9126441 ZZZSCCVZVAWHTF-KRWDZBQOSA-N 483.546 1.473 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1=O 9349545 JMBFFTBPBVOTKH-RUZDIDTESA-N 496.589 1.475 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O 9354919 MWCNDKNPTRKZSN-UHFFFAOYSA-N 465.945 1.857 0 40 JDAB CCn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 9377186 QNGWNHRTGFKZLQ-INIZCTEOSA-N 457.622 1.185 0 40 JDAB COC(=O)c1ccccc1NC(=O)CNc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9439075 YZLGARAZXFDRAO-UHFFFAOYSA-N 451.476 1.684 0 40 JDAB CCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O 9509618 YTPYIEIPTXIZAY-HXUWFJFHSA-N 486.978 1.800 0 40 JDAB O=C(NCc1nnc2ccccn12)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9579121 URCCGIPEEGMXNW-UHFFFAOYSA-N 465.491 1.867 0 40 JDAB C[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9715902 LGEWVODLNQFUQQ-HNNXBMFYSA-N 486.502 1.998 0 40 JDAB O=C(COCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9748950 WPYPVNAMXYDXIV-HNNXBMFYSA-N 495.604 1.917 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O 9995946 MBQYPFLSFHEFLV-QGZVFWFLSA-N 471.558 1.880 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 10232185 WJMMLCZWIDZPOD-GOSISDBHSA-N 466.410 1.923 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(C(=O)[C@H]5CC(=O)N(c6ccccc6)C5)CC4)ncnc32)cc1 10256417 ATNOBUCXVWLSHG-SFHVURJKSA-N 498.547 1.921 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2cc(CO)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12364548 XBMWOIYVVHTYGQ-MHMIHQHRSA-N 477.466 1.389 0 40 JDAB COc1ccc([C@H]2N(C(=O)CN3CCOCC3)CCCN2S(=O)(=O)c2ccccc2)cc1 12420641 MQIQRHJABDIICB-QHCPKHFHSA-N 459.568 1.949 0 40 JDAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 12933899 WHRIDSUIKMNJCE-HNNXBMFYSA-N 466.560 1.583 0 40 JDAB COC(=O)c1c(NC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)sc2c1CC(C)(C)OC2 13624085 NWBYUTNGCPKDGJ-UHFFFAOYSA-N 480.587 1.394 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(S(C)(=O)=O)c3)CC2)cc1 15407108 IJQPCRXUZZSJJX-UHFFFAOYSA-N 467.569 1.044 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)N[C@@]23C(=O)Nc2c(C)cc(C)cc23)c1 16027029 NCKZGICWWDVGEJ-ZSCHSRKISA-N 452.511 1.960 0 40 JDAB biogenic COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)OC)c1 16194005 LVSYCXQCXXOQMD-UHFFFAOYSA-N 492.506 1.298 0 40 JDAB COCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 19941014 UOPZKGNKKAOZJG-UHFFFAOYSA-N 478.615 1.591 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 21699045 UEUMCIVWJIVNSH-UHFFFAOYSA-N 493.607 1.907 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccccc1I 22832558 YWQRCYZQDLGFFY-UHFFFAOYSA-N 456.328 1.470 0 40 JDAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 22928599 TZKMXWAXCOFHFZ-QHCPKHFHSA-N 463.529 1.710 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 22960456 WEJVGPBBICMFOF-UHFFFAOYSA-N 481.596 1.990 0 40 JDAB O=C(C[C@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O)N1CCCC1 23995971 JKKWFSKVXRPQKX-OAQYLSRUSA-N 499.593 1.037 0 40 JDAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)NC(C)(C)C 36576159 AGGQQJJLYBBDQQ-OLZOCXBDSA-N 453.590 1.511 0 40 JDAB CCn1c(COC(=O)c2nn(CCO)c(=O)c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 49613019 KHIDTYMOVQCSND-UHFFFAOYSA-N 499.549 1.366 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC 67286467 KEONAIZNSANMFL-GOSISDBHSA-N 476.530 1.081 0 40 JDAB COc1ccc([C@@H](CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)N2CCOCC2)cc1 83937927 FHAIUFAWMNBIPP-IIZPIQPGSA-N 462.616 1.911 0 40 JDAB CCNC(=O)COc1ccc(/C=c2/s/c(=C\C(=O)Nc3ccccc3OC)n(C)c2=O)cc1OC 96765646 FLKOHIYSSYKZIT-PABYXRJOSA-N 497.573 1.227 0 40 JDAB COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223468265 DWTBYASWNISECT-JOCHJYFZSA-N 479.574 1.940 0 40 JDAB CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643565689 HNFLNXCTNZEUFN-XERREHJYSA-N 458.559 1.083 0 40 JDAB Cn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 931287 LGVNEHHFHWGOFC-MRXNPFEDSA-N 465.601 1.654 0 40 JDAB O=S(=O)(c1cccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)N1CCCCC1 1362886 GGFAZJJVYJHJSM-UHFFFAOYSA-N 451.574 1.162 0 40 JDAB CC(=O)O[C@@H]1CO[C@H](n2cnc3c(N4CCCCC4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4994283 CSRZDUUFZHUYDK-FLTJSSMESA-N 461.475 1.141 0 40 JDAB Cc1ccccc1OC[C@@H](O)Cn1c(N[C@@H](Cc2ccccc2)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 9089526 HKGLZRDPSGOXDB-ROUUACIJSA-N 493.520 1.279 0 40 JDAB O=C(Cn1c(=O)c2sccc2n(CC(=O)NCc2ccccc2)c1=O)NCc1cccs1 9409700 FVFSTCWBNOSFSN-UHFFFAOYSA-N 468.560 1.919 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2c(F)cc(F)cc2Br)n(C)c1=O 9467686 SNPZWNFOFJUUCX-UHFFFAOYSA-N 456.247 1.893 0 40 JDAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9684400 ZTECDWKGRXYTFV-UHFFFAOYSA-N 484.534 1.160 0 40 JDAB Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9821596 UTBGPAPBJULDGT-UHFFFAOYSA-N 461.478 1.268 0 40 JDAB CCOC(=O)C1CCN(S(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)CC1 12016141 PHWYWACVECMZPA-UHFFFAOYSA-N 460.574 1.589 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)NC(=O)NC1 12869349 HDEKSROVVGRHAX-UHFFFAOYSA-N 462.462 1.732 0 40 JDAB O=C(Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)CCCC3)N1CCOCC1 13721303 BNWNIYMIZVQXJH-UHFFFAOYSA-N 450.524 1.905 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(CN2CCCC2=O)c1 14180932 GCKDNMUKKOYGGZ-LJQANCHMSA-N 491.591 1.527 0 40 JDAB O=C(CSc1nnc(NC2CC2)s1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 19241364 HZWFGJDJKNUHSY-UHFFFAOYSA-N 469.614 1.542 0 40 JDAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 21761943 JVESJOHURXNAGO-KRWDZBQOSA-N 492.627 1.708 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C)cc3C)CC2)c1 22609463 PJOVKQIQABEYGM-DEOSSOPVSA-N 493.608 1.790 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cn1 25784858 SSMSHDPWFIFEHI-NSHDSACASA-N 451.863 1.719 0 40 JDAB C[C@@H]1NC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)=NN(c2ccccc2)C1=O 32670998 IXMCARYXLUFVBR-AWEZNQCLSA-N 477.493 1.136 0 40 JDAB NS(=O)(=O)NC[C@H]1CCCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C1 60371315 NHZOIIWRZUOJQD-SNVBAGLBSA-N 466.873 1.309 0 40 JDAB Cc1nc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4c[nH]c(C(N)=O)c4)cs3)CC2)cn1C 62606807 WEDKHUVCUKBRLU-UHFFFAOYSA-N 477.572 1.318 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67689557 VZFUZRDLOKKJHC-NRFANRHFSA-N 487.576 1.803 0 40 JDAB COc1ccc(C(N)=O)cc1N1C(=O)[C@H]2SC(N)=C3C(=O)Oc4ccccc4[C@H]3[C@H]2C1=O 101363516 UYUCFVCBNUSUOY-UXLLHSPISA-N 451.460 1.272 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2)n(-c2ccccc2)c1=S 104195378 KNGDDQDQHVREQM-OHLDOZIISA-N 486.550 1.098 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 105378514 SJIZLSKWOMRBFP-YKQJPAJJSA-N 455.898 1.650 0 40 JDAB Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1S(=O)(=O)N1CCOCC1 224725445 DGXKXJUCFIFWOU-UHFFFAOYSA-N 473.595 1.778 0 40 JDAB NC(=O)c1ccnc2c1ccn2[C@@H]1CN(C(=O)c2ccc(OCCN3CCCC3=O)cc2)C[C@H]1O 257322033 WEICETGAPXWNDT-NHCUHLMSSA-N 477.521 1.194 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCC(=O)OC 408548997 PBADFWFABJTZMO-LFYBBSHMSA-N 471.260 1.465 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)cc1C 408592766 LRYJVIKIGJSLDA-IBGZPJMESA-N 453.605 1.633 0 40 JDAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCCCN1CCOCC1 408594980 RMSMPIUCOJAFGB-UHFFFAOYSA-N 461.584 1.691 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)cc1 408660736 VEADJQMFPTWODF-INIZCTEOSA-N 483.477 1.547 0 40 JDAB COc1ccccc1N1CCN(C(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 408704959 WEDGKEIRZWKOGV-QGZVFWFLSA-N 475.567 1.970 0 40 JDAB CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccc(OC)c(OC)c1 1900390 JIELBRXCMFWPTG-NRFANRHFSA-N 498.458 1.813 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)[C@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1 3351045 IPOFGFMVZUDILC-RHSMWYFYSA-N 494.909 1.221 0 40 JDAB OC[C@@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](O)[C@H](O)[C@@H]1O 4743659 OLINLHROZJEXTO-PPRSSJNSSA-N 492.942 1.153 0 40 JDAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9121309 WZLSEQDJCSVJAC-UHFFFAOYSA-N 492.623 1.416 0 40 JDAB COc1cc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC 9441750 MBOKIAOLYLBNQS-UHFFFAOYSA-N 450.513 1.915 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(C(F)(F)F)n2N)cc1 9691827 KCQSFZZCDPXSDL-VIFPVBQESA-N 452.484 1.817 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2C(F)(F)F)CC(=O)N3)CC1 12390280 WZFTZHLATOFFNG-NSHDSACASA-N 478.431 1.555 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 12467506 XWDAIKKZNNRXCJ-SFHVURJKSA-N 487.538 1.885 0 40 JDAB Cc1cccc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc(=O)n12 12676439 NSUDYOFGOYCLPP-UHFFFAOYSA-N 470.551 1.671 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1C(N)=O 12996527 ZOVXZPNZYAVYAA-UHFFFAOYSA-N 469.361 1.926 0 40 JDAB CN(C(=O)[C@H]1CCCN1C(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13098544 ATYYDGMQVVVHQF-OAHLLOKOSA-N 453.524 1.496 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O 13114579 WEXFDKATTBPDOG-JOCHJYFZSA-N 456.524 1.973 0 40 JDAB COc1ccc(-n2nnnc2SCC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 13164133 LAVUUTCYLKWYIV-UHFFFAOYSA-N 454.556 1.912 0 40 JDAB COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)c1 16944366 MSKSJCZVCMDENX-UHFFFAOYSA-N 494.533 1.983 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1 17191065 SWQRLLKNACALLD-HXUWFJFHSA-N 456.476 1.956 0 40 JDAB O=C(OCc1nnnn1-c1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 17728168 PACOFRNPOOAOHU-UHFFFAOYSA-N 452.496 1.567 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc1 18457429 ZNSBAQYCGALSEN-CYBMUJFWSA-N 472.614 1.879 0 40 JDAB CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)N1[C@H]3C(=O)N(CC)C(=O)[C@@H]3[C@H](c3ccccc3)N21 19171399 KDGIJHBFUTXCFV-OGVIVNNGSA-N 458.518 1.762 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1C 20802970 IHTFPJRLVMZXKT-QHCPKHFHSA-N 481.572 1.920 0 40 JDAB CCCc1nn(C)c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OCC 21992760 IFFGTBBYPRZJLD-UHFFFAOYSA-N 492.602 1.059 0 40 JDAB in-vitro COc1cc(N2C[C@H](C(=O)Nc3nc(CN4CCOCC4)cs3)CC2=O)cc(OC)c1OC 23188637 LPVUJXQTONNAPU-CQSZACIVSA-N 476.555 1.993 0 40 JDAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 24960750 UZBAUYFGDQTCTI-RDJZCZTQSA-N 493.607 1.933 0 40 JDAB C[C@H](OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)N1CCN(Cc2ccccc2)CC1 32901759 SSLBSQCCEIOLKR-SFHVURJKSA-N 464.522 1.628 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@@H](C(=O)NC)C3)sc2c1=O 33141103 QOZXNECHADFGHU-CQSZACIVSA-N 498.565 1.631 0 40 JDAB COc1ccc(CNC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1 65101351 NQAUBWSHZARYRZ-UHFFFAOYSA-N 496.593 1.673 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 100262045 NUGCCCLKBVSQEM-DEXNDLTESA-N 497.241 1.557 0 40 JDAB CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O 604405528 PLYPUAXKOMKBBX-FCHUYYIVSA-N 460.534 1.855 0 40 JDAB biogenic CC(C)(C)CCN1CCC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1 1548888905 BWYHPICNNMKSEJ-MOPGFXCFSA-N 479.643 1.980 0 40 JDAB COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)NC1CCCCC1 5397855 UTEZVPKSNDQYFM-VQIMIIECSA-N 480.587 1.082 0 40 JDAB biogenic,in-vitro COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 8723642 KWEAGWZSAAFLKS-KRWDZBQOSA-N 454.512 1.455 0 40 JDAB COC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1 9304608 PMHIFUJCSYNRJF-CQSZACIVSA-N 452.558 1.504 0 40 JDAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9494699 RUUTXULDOVWLJN-IBGZPJMESA-N 497.664 1.823 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2ccccc2OCC)c(=O)n1CC(=O)NCc1ccccc1OC 9540442 XXQORGOZYUDKGQ-FHVZNZBFSA-N 496.585 1.806 0 40 JDAB Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 9671630 OUDIFADKZYIXRF-QGZVFWFLSA-N 484.527 1.395 0 40 JDAB CCOC(=O)N1CCN(C(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 9860548 NDZHZRXFTONPSB-IRXDYDNUSA-N 466.585 1.210 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1 10024996 FWHQNRFHBZERAC-OAHLLOKOSA-N 494.035 1.136 0 40 JDAB COc1ccc([C@H](CC(=O)NCC(=O)O)NC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)cc1OC 12895685 XRRLLEXTQGALNX-SFHVURJKSA-N 498.488 1.815 0 40 JDAB biogenic CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)CC1 13371968 SICQDMIBIIXSGD-HOTGVXAUSA-N 450.966 1.053 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14068411 ANAIOPBVFQIZTI-OAQYLSRUSA-N 497.683 1.515 0 40 JDAB O=S(=O)(O)CCCSC(=S)N1CCN(C(=S)SCCCS(=O)(=O)O)CC1 16138137 VSAQNJNVMOTUJA-UHFFFAOYSA-N 482.718 1.196 0 40 JDAB Cc1cccc(Cn2c(=O)c3c(nc4n(CCCN5CCOCC5)c(C)cn34)n(C)c2=O)c1 22406112 GKTFQIWCCYTHSC-UHFFFAOYSA-N 450.543 1.537 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(OC)cc1 22753375 DLHNEOCEQYFWET-GOTSBHOMSA-N 494.548 1.948 0 40 JDAB COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1 22908850 FWBZRGPKSDSCDD-UHFFFAOYSA-N 474.583 1.812 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(Cc3nc4ccccc4s3)CC1)C2=O 23249228 GBUYQLYZHWUMHO-UHFFFAOYSA-N 470.599 1.946 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 23714384 MLBDRMOXUDWTEE-UHFFFAOYSA-N 469.585 1.985 0 40 JDAB C[C@@H](C(=O)NC(=O)NCc1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 27538985 RHCDPJSNPVLISX-LAUBAEHRSA-N 452.511 1.385 0 40 JDAB COC(=O)c1ccc(NC(=O)Cn2nc3c4sc(N5CCCC5)nc4ncn3c2=O)cc1 33309060 FHKMPKNNMLAXJU-UHFFFAOYSA-N 453.484 1.526 0 40 JDAB COCCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(Cc3ccccc3)CC2)c1=O 44841112 UEAZEJLLVMQMEJ-UHFFFAOYSA-N 450.539 1.544 0 40 JDAB CN1CCN(C(=O)c2nnc3sc(-c4ccc(I)cc4)nn23)CC1 57354674 FFAPWBYIAZGVTE-UHFFFAOYSA-N 454.297 1.845 0 40 JDAB C[C@@H]1CN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3C[C@@H](C)O[C@H](C)C3)cc2)C[C@@H](C)O1 101144089 ZBCDBDFHHQCSJQ-CGXUPHRESA-N 452.592 1.384 0 40 JDAB CN(C)CCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 101479660 MOMOBHQWXPKAJH-IYBDPMFKSA-N 459.012 1.219 0 40 JDAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)no1 138900433 LUIMBSDYFOGHQI-SNVBAGLBSA-N 455.254 1.965 0 40 JDAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 222659810 IQUMEVXCBMGWGD-KRWDZBQOSA-N 483.612 1.545 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1 223285396 NCDBNCDVKAEYMA-UHFFFAOYSA-N 458.543 1.076 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ncn[nH]3)C2)cc1Cl 260746255 QYLMHOSKMGKXRU-LBPRGKRZSA-N 459.981 1.776 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1OC 408603575 LAQFZTKKKGZRHM-KRWDZBQOSA-N 478.567 1.851 0 40 JDAB COc1cc([C@H](CC(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)c2oc(C)cc(=O)c2O)ccc1O 604404598 FOKVDTPLRUZLPO-KBPBESRZSA-N 484.465 1.541 0 40 JDAB biogenic O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 2643241 DJKXCCRKKJJPSQ-UHFFFAOYSA-N 480.926 1.801 0 40 JDAB CCCNC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 2651721 DRSWHBMDQKQSJG-UHFFFAOYSA-N 477.495 1.651 0 40 JDAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 4195268 WFYZBKIKWLFQCZ-MAUKXSAKSA-N 492.575 1.287 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc21 8883957 FESQFRKEHGAYEN-IRXDYDNUSA-N 462.524 1.300 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H](c2nnc3ccccn23)C1 8936300 AEPISCFOWRTJLY-SFHVURJKSA-N 455.540 1.770 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Cc3ccccc3F)n2N)C1=O 9317619 UOXUEFYTLJNGEK-NRFANRHFSA-N 469.502 1.312 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 9847229 NMHZICPOAYLILP-QFIPXVFZSA-N 486.594 1.273 0 40 JDAB O=C(N[C@@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl 12375337 KYZYNYJKUXQHDJ-HXUWFJFHSA-N 480.926 1.500 0 40 JDAB COc1ccc(-c2csc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)n2)cc1OC 12747141 YPWRMRDWEWMWAP-CYBMUJFWSA-N 478.552 1.931 0 40 JDAB O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)N1 12903685 ROISDMLZAOCQRF-LBPRGKRZSA-N 482.868 1.180 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)COc3ccccc32)c(=O)[nH]c1=O 14623419 WZROYCADPJGJKP-UHFFFAOYSA-N 457.531 1.724 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15958632 GTSCOLQJGCZSNV-DOGKRZLPSA-N 496.907 1.317 0 40 JDAB biogenic CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccn4)CC3)N2)cc1 18223149 YAMNCOJLPLTRLS-GOSISDBHSA-N 450.499 1.264 0 40 JDAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 19818668 JKCDWSQHAKAORU-QGZVFWFLSA-N 499.490 1.135 0 40 JDAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)N1CCCC1 23742006 NFCFDNKWOHGGSE-ZDUSSCGKSA-N 458.496 1.825 0 40 JDAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1 23995322 BOZWDNYVRYGBGP-VXKWHMMOSA-N 455.580 1.359 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(OC)c4)c(=O)c3s2)C1 33141230 DZJKPXOVCFRKLE-AWEZNQCLSA-N 470.555 1.853 0 40 JDAB O=C(CN1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1)N1CCOCC1 36389554 GYYOKIVKEJPOGQ-UHFFFAOYSA-N 454.556 1.163 0 40 JDAB O=C(CN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1)N1CCOCC1 36450994 WTJXNWLHDQMCHJ-UHFFFAOYSA-N 461.522 1.002 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(O)cc2)CC1 57999670 UOFJYRPBAYPMBF-GOSISDBHSA-N 474.583 1.562 0 40 JDAB CC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 72260131 IREOWAWMZBGHKT-UHFFFAOYSA-N 451.314 1.447 0 40 JDAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN1CCN(CN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)CC1 100564924 MQVRZXDPYJJZJZ-MHORFTMASA-N 481.380 1.554 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 105352353 DGURENURTFDDPW-XYWGMNTOSA-N 499.951 1.701 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCCO)cc1 222715118 FXIHOQFAQDXEPI-IBGZPJMESA-N 475.611 1.833 0 40 JDAB C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 224222528 BXPQWZBWXZRMHB-HNNXBMFYSA-N 487.575 1.426 0 40 JDAB Cc1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 575420679 JCCFGNGGVWBTPJ-NEWJYFPISA-N 474.648 1.952 0 40 JDAB CN(C)S(=O)(=O)CCNC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C 575443274 IOKQFEOIGISPHC-QGZVFWFLSA-N 452.577 1.622 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 604419276 FWLTZHVCPBKINQ-QVLOSHQASA-N 476.533 1.382 0 40 JDAB CS(=O)(=O)c1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cc(-c4ccccc4)cn3)[C@H]2O)cc1 952844796 JNCCJMAYUHGENV-FWKCKQQBSA-N 455.536 1.769 0 40 JDAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 645221 VHWGLPJHAFFDFC-UHFFFAOYSA-N 481.596 1.990 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc2c(c1)OCO2 3319103 YQGKVVNIBDDXDJ-UHFFFAOYSA-N 466.443 1.371 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1 3381474 RIXICXZHHDYTHH-UHFFFAOYSA-N 456.509 1.899 0 40 JDAB COc1nc(OC)nc(N2CCC(NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)n1 4383600 AXANBTWKMCEHNE-HXUWFJFHSA-N 470.574 1.845 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1 4409238 ZRIPGLOQKURICT-SFHVURJKSA-N 481.596 1.745 0 40 JDAB CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 6194908 ZWUOPFNLVCYAAI-HNNXBMFYSA-N 484.534 1.672 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)CC(=O)Nc1cccc(F)c1 9492432 PUADJGXOSFRLOU-UHFFFAOYSA-N 478.546 1.664 0 40 JDAB NC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(N)=O)c1 9500266 SFWCKBCBJUOCDQ-UHFFFAOYSA-N 464.931 1.577 0 40 JDAB C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)C[C@H](C)O1 9518754 NQGWGVOVXPHMBW-GJZGRUSLSA-N 497.585 1.195 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(OC)c(OC)c3)C(=O)[C@H]21 9675706 HPBOGEUOANLHDI-PMACEKPBSA-N 481.465 1.812 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2ccc(C)cc2)cc1OC 10283671 QNBGQGIEUJGRTR-UHFFFAOYSA-N 461.540 1.508 0 40 JDAB O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2 12311743 KSVSCUSAIKKQDE-AATRIKPKSA-N 470.390 1.364 0 40 JDAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)NC1CCCC1 13137747 ANUPDQLMGXPMGX-UHFFFAOYSA-N 452.558 1.908 0 40 JDAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14395122 GGWRPFDVCKFCSS-UHFFFAOYSA-N 480.491 1.610 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)ncnc32)cc1 15884049 SKJQPLAHBGNLPT-UHFFFAOYSA-N 459.466 1.910 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 15953554 CYQDZXIVJYKOBF-CCFTVXDOSA-N 469.295 1.250 0 40 JDAB biogenic CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16010214 PCOQEQSJMJJEIL-HOSCZWGSSA-N 464.497 1.969 0 40 JDAB CN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1 20080974 SHQPIBXKVJWHIC-JOCHJYFZSA-N 459.510 1.628 0 40 JDAB O=C(NCC(=O)N1CCC(C(=O)N2CCN(CCc3ccncc3)CC2)CC1)c1ccccc1 20591883 RFNKPUXHOIKRNN-UHFFFAOYSA-N 463.582 1.437 0 40 JDAB CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 20676848 ZVGSPQLTHXGWFO-NRFANRHFSA-N 464.570 1.122 0 40 JDAB NC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250182 JPHUGAVURJODQS-UHFFFAOYSA-N 453.904 1.477 0 40 JDAB COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851542 SQPFUIHKHOBSEJ-FQEVSTJZSA-N 472.517 1.297 0 40 JDAB O=C(CCn1nnc2ccccc2c1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 25151791 NZFAJDDYSIDQDX-UHFFFAOYSA-N 491.939 1.730 0 40 JDAB CN(CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Cc1nc2ccccc2c(=O)[nH]1 35336453 RSKHTMBPEGARMV-UHFFFAOYSA-N 496.527 1.882 0 40 JDAB COc1ccc(C2=NC3(CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)NC2=O)cc1 35432484 WKYNNUUSCDFJGN-UHFFFAOYSA-N 459.524 1.812 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1 36384433 CSDMSAWLNDBOQH-CLOONOSVSA-N 469.586 1.887 0 40 JDAB C[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2N1 80338681 HUUXMQAANHUHKV-ZANVPECISA-N 461.422 1.634 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(C(=O)c2ccco2)CC1 104723831 DTXCPCZEBKEDPA-MRXNPFEDSA-N 469.560 1.803 0 40 JDAB CCc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O 224208277 DADDOUDOJNVIOO-UHFFFAOYSA-N 483.612 1.461 0 40 JDAB CNS(=O)(=O)c1ccc(CCC(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)cc1 257317310 VJFMIRPJZBVPLJ-RUZDIDTESA-N 497.621 1.960 0 40 JDAB O=C(O)CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2O)C1=O 408598232 YHAISOKFLDMVIR-WAPJZHGLSA-N 467.013 1.737 0 40 JDAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)cc1 408652201 FTBMLBNRMYAHIM-OAHLLOKOSA-N 485.493 1.778 0 40 JDAB COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O 912444 ZBNUAVGWDUNHDI-UHFFFAOYSA-N 483.568 1.121 0 40 JDAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1 2951934 BHMNTDMWUDZHBU-UHFFFAOYSA-N 455.946 1.672 0 40 JDAB COCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3326232 WXWCDIJNYVATQW-UHFFFAOYSA-N 464.544 1.318 0 40 JDAB CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@H](O)c1ccccc1 6002483 AUSGNBBHNZCEMP-HYVNUMGLSA-N 452.504 1.915 0 40 JDAB CCOC(=O)Cc1sc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)nc1C 6198430 JLSWJDRYNOIVAK-UHFFFAOYSA-N 480.572 1.055 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CCC2 9502833 RJRMTYOWLAFFIC-CQSZACIVSA-N 479.628 1.579 0 40 JDAB O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 9547908 OPKCYDBQXBUIMP-UHFFFAOYSA-N 453.542 1.211 0 40 JDAB O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9665254 BIJZRNBFKQUVTJ-UHFFFAOYSA-N 468.535 1.849 0 40 JDAB CCOC(=O)C[C@H]1NCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1=O 12436727 OCFOHZUFMPCGLJ-CQSZACIVSA-N 450.879 1.300 0 40 JDAB Cc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc(=O)n2c1 12676515 MAJYQRAVHXRMID-UHFFFAOYSA-N 470.551 1.671 0 40 JDAB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 13004671 JSAOXNUTIISJRK-UHFFFAOYSA-N 489.550 1.236 0 40 JDAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16011548 MOPCJYUCQQXSBZ-XQNUDUSMSA-N 470.888 1.665 0 40 JDAB CSCC[C@@H](C(=O)OCC(=O)N1CCN(c2ncccn2)CC1)N1C(=O)c2ccccc2C1=O 18273223 KUYKGWHNSPEUBG-SFHVURJKSA-N 483.550 1.086 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1 20031912 RIJXYSFCHBSUBB-SFHVURJKSA-N 495.623 1.663 0 40 JDAB COc1c2c(cc3c1[C@H](CC(=O)c1c(O)n(Cc4ccccc4)c(=O)[nH]c1=O)N(C)CC3)OCO2 20113068 WNFMJXKYHBZBGV-INIZCTEOSA-N 479.489 1.830 0 40 JDAB biogenic COc1cc2ncn(CC(=O)NCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC 20731063 MPXACWLIMKYSDD-UHFFFAOYSA-N 479.537 1.269 0 40 JDAB CCn1c(COC(=O)CNC(=O)c2ccccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21 21985510 JAZYOFKNJMDWCE-UHFFFAOYSA-N 462.503 1.919 0 40 JDAB CC(C)(CNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)N1CCOCC1 23717379 QBVSKAYCJVPKQM-LJQANCHMSA-N 487.626 1.950 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC#N)c([N+](=O)[O-])c3)C2=O)o1 33787611 SFBAJFIKJKMAPG-QPEQYQDCSA-N 456.367 1.978 0 40 JDAB CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1 36353549 AJEHZDYKCNOQDM-LJQANCHMSA-N 481.347 1.320 0 40 JDAB CN1C(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)cc2S1(=O)=O 40155156 IWGHAFFKQTXTFC-UHFFFAOYSA-N 451.526 1.790 0 40 JDAB CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C 43721613 PFOLLRNADZZWEX-UDUPSFLGSA-N 465.528 1.296 0 40 JDAB biogenic COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204944 MUPLWZDGOUJSOL-HSZRJFAPSA-N 480.496 1.520 0 40 JDAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 101186291 VXYALICJXDDGIB-ROUUACIJSA-N 462.378 1.687 0 40 JDAB COc1ccc(OC)c(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 225273989 JHKJKKQSAMDQRG-GOEBONIOSA-N 450.513 1.815 0 40 JDAB Cc1cc(C(=O)N(C)[C@H]2CC[C@@](O)(Cn3ccc(O)nc3=O)[C@H](O)C2)ccc1NCc1ccccn1 257279569 OHGHBCYPYMIDSW-UNIVCBNLSA-N 493.564 1.681 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1OC 408656311 NGPFRYPPLLRBED-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 575424786 MWVZVRVAXFTBPY-KRWDZBQOSA-N 481.552 1.371 0 40 JDAB COc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc1OC 2409132 TWHUOUGFJKBRQL-ZCXUNETKSA-N 464.459 1.184 0 40 JDAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 3422982 JHRPFTLDIHHEGU-INIZCTEOSA-N 489.525 1.483 0 40 JDAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3886749 YTDDALZPKHJNCA-UHFFFAOYSA-N 490.943 1.869 0 40 JDAB CC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 8671530 DSLKFJRSNAHDTF-UHFFFAOYSA-N 461.540 1.684 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NC[C@@H]1CCCO1 8686120 LOZNKRXXJGRBGK-BEJVTOCDSA-N 496.585 1.539 0 40 JDAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 8762678 BCVBXWLKGMBDFP-UHFFFAOYSA-N 454.508 1.995 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-n2cnnn2)cc1 8966230 OBAYKIJHFFUMFD-UHFFFAOYSA-N 458.500 1.009 0 40 JDAB COc1ccc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 9613103 IEAXDPODABMJTM-UHFFFAOYSA-N 488.589 1.343 0 40 JDAB CC(C)CNC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 10070751 WKQSGVNYVFVIBN-UHFFFAOYSA-N 497.570 1.274 0 40 JDAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)on1 11000311 QYXUFYUWHZKCOF-RBSFLKMASA-N 451.501 1.965 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12752657 CQHGJAGUWUKHTR-IBGZPJMESA-N 470.526 1.142 0 40 JDAB COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)ccc1OCC(=O)N1CCOCC1 13112983 QVBATJQMKMGJPM-UHFFFAOYSA-N 495.576 1.826 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC(C)C)[C@@H]1c1ccco1 13115924 AEDSOYQNRBGKFU-RBFDBLARSA-N 470.503 1.515 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C(=O)N1CCC1=CCCCC1 13163540 KRUUXTQQFGIRND-UHFFFAOYSA-N 466.585 1.693 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(CC(=O)NC2CC2)CCCC1 14121240 LESDFSWMIKXBQY-UHFFFAOYSA-N 465.572 1.884 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)NC)c2)NC(=O)N[C@@H]1c1ccccc1 14227668 OKCGSCPKACTUGI-LJQANCHMSA-N 473.507 1.623 0 40 JDAB CCCCN(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O 14623792 KRFNPVDGTUVWCJ-INIZCTEOSA-N 499.568 1.876 0 40 JDAB O=C([C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 14750330 IFOVECMUMGIVEY-IRXDYDNUSA-N 491.591 1.656 0 40 JDAB CCCN1C(=O)C2=C(Cn3c1nc1c3c(=O)n(C)c(=O)n1C)N(C)C(=O)N[C@@H]2c1ccc(C)cc1 15106144 VGKYMRNBMVHXNK-QGZVFWFLSA-N 477.525 1.149 0 40 JDAB CCOC(=O)COc1c(I)cc(/C=C2\NC(=O)NC2=O)cc1OCC 15931891 GDRNSDMXOVSMLB-WDZFZDKYSA-N 460.224 1.812 0 40 JDAB COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc(C(=O)OC)c1 16188069 LAWAUDBXKAOCLU-UHFFFAOYSA-N 468.459 1.667 0 40 JDAB CC(=O)N[C@H]1[C@@H](OC(=O)c2ccccc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321077 ITXRUQLLGKIPMF-HMPZBHLVSA-N 485.873 1.153 0 40 JDAB O=C([C@H]1CN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2O1)N1CCOCC1 16964587 FZZZMBZOTCTBQU-UZUQRXQVSA-N 493.516 1.464 0 40 JDAB COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)N1CCCC1 20033198 HETXOAIRZOGSKQ-UHFFFAOYSA-N 481.596 1.660 0 40 JDAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)N2CCN(C)CC2)c(=O)c2cc3c(cc21)OCO3 20592306 LDSHOXJGBDONLM-SFHVURJKSA-N 456.543 1.669 0 40 JDAB CCOC(=O)/C=c1/s/c(=C/c2cccs2)c(=O)n1CC(=O)Nc1ccc(NC(C)=O)cc1 33672022 SRQVZVMTDYTHJB-IVGCYQQZSA-N 471.560 1.741 0 40 JDAB O=C(CN1CCN(C(=O)C2CC2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 35269391 DDLWBJAJZLDZHT-UHFFFAOYSA-N 461.522 1.067 0 40 JDAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 53517409 BRZCRZLBBZYGIB-HNNXBMFYSA-N 469.567 1.678 0 40 JDAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc(-n2nnn(CC(=O)NCc3ccco3)c2=O)cc1 77100284 YKURIZCJGCCDSN-NYHFZMIOSA-N 490.476 1.505 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245225840 SQBVBQXRQDPFLU-SYAJIYQZSA-N 478.454 1.171 0 40 JDAB CCc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2 257278210 OBGZNMFOWDLMIL-CJFMBICVSA-N 494.596 1.902 0 40 JDAB COc1ccc(OC)c(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260897629 JHKJKKQSAMDQRG-GDBMZVCRSA-N 450.513 1.815 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 408612236 UOLIUVJTQSBXBC-UHFFFAOYSA-N 482.511 1.912 0 40 JDAB Cc1ccc(-n2cnnc2SCC(=O)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1 516525217 ALHGTWAJXDVADV-UHFFFAOYSA-N 464.551 1.556 0 40 JDAB NC(=O)C[C@H](c1ccncc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 524731507 AGTUGVGPAJRCMZ-HHXXYDBFSA-N 462.506 1.529 0 40 JDAB biogenic Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1 3246733 JFZGPQIFAZPTLG-UHFFFAOYSA-N 463.523 1.592 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(-n2cnnn2)c1 9056542 WNVUPTVAPBRHJX-UHFFFAOYSA-N 458.500 1.009 0 40 JDAB Cc1ccccc1OC[C@@H](O)Cn1c(N[C@H](Cc2ccccc2)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 9089528 HKGLZRDPSGOXDB-ZWKOTPCHSA-N 493.520 1.279 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)n2N)cc1OC 9129458 PCJPNENSFKCTHV-UHFFFAOYSA-N 475.531 1.054 0 40 JDAB CC(C)C[C@H](C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 9206640 FJJBEYMJYOMHMZ-SOLBZPMBSA-N 474.535 1.740 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3[nH]c(C)c(C(=O)OC)c3C)CC2)cc1 9506852 DPHSCLNUVSEKLV-UHFFFAOYSA-N 477.539 1.742 0 40 JDAB Cc1nn(-c2ccc(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2)c(C)c1Cl 10204831 MRZLFRALYOWTTP-UHFFFAOYSA-N 459.934 1.286 0 40 JDAB O=C(c1cc(-n2cnnn2)ccc1Cl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12407758 RCHAGSVMJBZLFI-UHFFFAOYSA-N 450.883 1.602 0 40 JDAB Cc1cnc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cn1 12866791 LCPWAJBELNKKHU-UHFFFAOYSA-N 466.498 1.112 0 40 JDAB O=C(C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1)N1CCOCC1 12985097 GVHDSTOBDWJOHH-UHFFFAOYSA-N 467.563 1.324 0 40 JDAB O=C(NCCCn1ccnc1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 14083396 FLNFIQWBYZQNCC-UHFFFAOYSA-N 467.979 1.647 0 40 JDAB O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14128996 AXPUXHBQBANURO-UHFFFAOYSA-N 485.562 1.660 0 40 JDAB O=C(CN1C(=O)COc2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14871702 BFFWCFKNRBDDBC-UHFFFAOYSA-N 465.915 1.725 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16020731 ORTHFBWSMDZEKQ-HMSHQKHKSA-N 466.469 1.020 0 40 JDAB O=C(CSc1nnnn1C1CCCCC1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 16295589 AJUKVVLZGWNEFS-UHFFFAOYSA-N 480.616 1.608 0 40 JDAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 16973692 RKPPTLTXANAQDD-UHFFFAOYSA-N 460.446 1.983 0 40 JDAB COc1ccccc1N1C[C@H](C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)CC1=O 20732619 XNSDUVQJRQLART-CQSZACIVSA-N 451.932 1.796 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 21010906 YPYRCQNPCKNHAB-UHFFFAOYSA-N 493.549 1.552 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(Br)c[nH]3)CC2)c1 24077748 PFEBRQAFTFFUQX-UHFFFAOYSA-N 458.334 1.941 0 40 JDAB O=C(c1cccc(N2CCCS2(=O)=O)c1)N1CCN(c2nnnn2-c2ccccc2)CC1 24777978 UYZCFAIRWAAGBO-UHFFFAOYSA-N 453.528 1.165 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)CC1 36625519 SUQMWVPLRAEVOO-OAQYLSRUSA-N 461.515 1.355 0 40 JDAB Cn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337205 LHHZRMZKWPIBCH-UHFFFAOYSA-N 465.963 1.390 0 40 JDAB O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@H]2C1 84672456 VORKZGMPBYXFTH-OALUTQOASA-N 463.563 1.845 0 40 JDAB in-vitro COC(=O)c1ccc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224342409 GNLXCFSVYVIYSF-UHFFFAOYSA-N 482.580 1.923 0 40 JDAB CC(=O)N[C@@H]1[C@H](OCc2cccc(Br)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 239274991 BAWKASVQYQUJCP-XDWAVFMPSA-N 516.341 1.622 0 40 JDAB biogenic CN(C[C@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CCc1ccc2c(c1)n(C)c(=O)n2C 257243235 IFZKSHYLNVDEDD-XMMPIXPASA-N 455.534 1.834 0 40 JDAB Cc1cc(C)nc(NCCC(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)n1 643564089 GDPGCGKUSPIIAI-PMACEKPBSA-N 488.633 1.714 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccccc1 6551764 WNELWRZILWQNBW-QFIPXVFZSA-N 453.499 1.327 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)ncn1 8763924 LZPRXXLZNIFVOG-UHFFFAOYSA-N 491.551 1.511 0 40 JDAB CC(C)CCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8966086 PTBDEOHBZXOPFG-UHFFFAOYSA-N 496.568 1.411 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)N1CCc2ccccc21 9442043 HCZZIYWJNBVTRD-UHFFFAOYSA-N 458.536 1.773 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2F)ccc1F 9577926 SEISKIIYLNYWBL-IBGZPJMESA-N 467.494 1.443 0 40 JDAB CCn1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9603486 BQAVNUDAQWQSBK-UHFFFAOYSA-N 481.604 1.045 0 40 JDAB O=C(Cn1cnc2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9638976 RUFVHWNPPVFJOA-UHFFFAOYSA-N 497.577 1.656 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)c(C)c1N(C)S(=O)(=O)c1ccccc1 10434512 KOCQLPXQLIRMLA-MRXNPFEDSA-N 484.552 1.725 0 40 JDAB COc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 12655527 MBYNLAGQJUZLMD-XDWAVFMPSA-N 454.428 1.157 0 40 JDAB biogenic CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12789810 PDDYAHNLEVVGNE-UPVQGACJSA-N 465.550 1.881 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)ccc21 12922043 NONUKJMNEZQPQQ-UHFFFAOYSA-N 474.558 1.934 0 40 JDAB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 13013878 YAZHJORPUJLVNU-UHFFFAOYSA-N 457.552 1.872 0 40 JDAB COCCN(C(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13108720 BOHJXYAWCUXQJV-AWEZNQCLSA-N 492.598 1.798 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 13693393 RHCSOQRCJRPGLF-CYBMUJFWSA-N 452.510 1.880 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 14170878 QTYMBDNRPDBOOE-LJQANCHMSA-N 473.551 1.802 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1 15613783 DYJLDPRIPJMGGT-UHFFFAOYSA-N 479.624 1.976 0 40 JDAB COc1ccccc1NC(=O)Cc1noc(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 16046972 ZLOFNCCKHMSZTE-NRFANRHFSA-N 493.520 1.744 0 40 JDAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 18217557 OILDPGUEKGBLCD-UHFFFAOYSA-N 459.568 1.470 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20031224 BLNJNSBXEGFMMW-UHFFFAOYSA-N 490.003 1.536 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20565749 WUTDGAAKTSBXDV-QPXQOZNCSA-N 455.898 1.655 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20611539 GTSCOLQJGCZSNV-SYSFZUQMSA-N 496.907 1.317 0 40 JDAB biogenic COc1ccccc1NC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 22327350 FLXZVLRSPHPUMQ-UHFFFAOYSA-N 461.544 1.465 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc(NS(C)(=O)=O)cc1 24046563 YKCHYSIAJRJWJH-OAHLLOKOSA-N 496.563 1.507 0 40 JDAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 25765321 YCXRKUIETJRKSV-JOCHJYFZSA-N 490.607 1.804 0 40 JDAB CCCCn1c(=O)n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(=O)c2c1ncn2CCOC 32957973 DDRVOITXSUXYED-UHFFFAOYSA-N 489.529 1.471 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3c(-c4cccs4)noc3=O)CC2)c1 48354396 YLLNBLBQXWLMLJ-UHFFFAOYSA-N 494.551 1.115 0 40 JDAB COc1ccc([C@H](c2c(O)n3c(nc2=O)SCC3)c2c(O)nc3n(c2=O)CCS3)cc1 102973640 ONJICNSLARSMIK-LBPRGKRZSA-N 458.521 1.611 0 40 JDAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncccn3)n2C)cc1 197764222 DJXFKQIKEHGJQP-AWEZNQCLSA-N 455.544 1.982 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 224415389 ZMSSUZVJYUHBIT-UHFFFAOYSA-N 473.617 1.028 0 40 JDAB CC(=O)N[C@H]1CC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)OC[C@]1(C)O 257221573 DPQKMERQVGOLHP-PXNSSMCTSA-N 462.938 1.031 0 40 JDAB Cc1c(C(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)nnn1-c1ccc(Cl)cc1 257304819 SNGDORWIBVTVBP-PXNSSMCTSA-N 498.005 1.293 0 40 JDAB OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@H](O)[C@H]1O 306122926 OBWASQILIWPZMG-OXCAPFOCSA-N 450.915 1.613 0 40 JDAB in-vitro COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2c(C)cccc2C)CC1=O 408662721 XODWRBDMDKYMGM-INIZCTEOSA-N 469.494 1.996 0 40 JDAB COc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(C(=O)c4cc(C5CC5)on4)CC2)C3)cc1 585105982 YPBJHEPCDOPOPW-UHFFFAOYSA-N 477.521 1.806 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@@H]21 604419468 YKZAAVVHFVMERA-LRTDBIEQSA-N 485.518 1.122 0 40 JDAB CCc1nnsc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1 643564091 GFYFHDBZDGRWIU-GJZGRUSLSA-N 451.593 1.533 0 40 JDAB Cc1cc(=NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)[nH]n1C 2037879236 HRPMJWYIAMEBKU-AREMUKBSSA-N 494.596 1.056 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4c(C)nn(C)c4C)[C@@H]3SC2)s1 2782828 JCJSGYYIOAZHCK-WBMJQRKESA-N 480.597 1.341 0 40 JDAB NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@H]1CCCO1 4411377 SCUOWPFVYWLNCR-OAHLLOKOSA-N 451.574 1.486 0 40 JDAB COc1ccccc1N1CCN(C(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)CC1 8592272 BTOSMYJFQFKWMK-UHFFFAOYSA-N 452.540 1.933 0 40 JDAB COc1ccc(/C=C/C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)C 9155975 LVQWDVUILOUECM-IIMRFPQDSA-N 486.612 1.153 0 40 JDAB COCCN(CCOC)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12520901 BLNWZZDPZOUJCJ-UHFFFAOYSA-N 450.513 1.994 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 12745233 ZWYDPNCONZWBQM-QWHCGFSZSA-N 480.992 1.171 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12752836 JLPNGRKZXONDRU-QFIPXVFZSA-N 485.562 1.596 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cccc(I)c1 12783769 QMBVASXRNJQUAD-CYBMUJFWSA-N 450.298 1.057 0 40 JDAB C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O 12880882 ZLAZNVPHQKUBBK-MNVSYLFESA-N 491.504 1.049 0 40 JDAB biogenic CC(=O)N[C@H]1[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O 12881088 GUDKVGOOQSWBLK-CRPSZJDASA-N 473.566 1.434 0 40 JDAB biogenic C[C@H](OC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12989021 PRTNOZOGOXCCEA-IRXDYDNUSA-N 493.582 1.369 0 40 JDAB O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13057786 MGGKSQKCCDNEPW-UHFFFAOYSA-N 479.599 1.845 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1C(=O)NC1CC1 13128600 GLNZIJBBKBMVAL-JOCHJYFZSA-N 464.522 1.502 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)C[C@@H](C)O1 14070831 MAQVEKXWUDMJOD-IYBDPMFKSA-N 478.571 1.678 0 40 JDAB CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 14244462 RFQDINRXSPKBDY-UHFFFAOYSA-N 451.570 1.273 0 40 JDAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CN1Cc1ccco1 19098451 MRTSOOWTSZAHIU-CQSZACIVSA-N 475.552 1.166 0 40 JDAB COC(=O)C1=C(N)C(C(=O)OC)=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1F 20459036 BKKPVZIXQQOQHN-MBNYPGIVSA-N 484.480 1.329 0 40 JDAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 22239881 CTEOGBFCSJIKCW-QGZVFWFLSA-N 468.558 1.415 0 40 JDAB COCCn1cnc2c1c(=O)n(C[C@H](O)COCc1ccccc1Cl)c(=O)n2CC(C)C 25052125 JGRQRYNAYUOMDO-KRWDZBQOSA-N 464.950 1.893 0 40 JDAB Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)c1 40156132 IOECUUOLEMFXGP-UHFFFAOYSA-N 471.535 1.496 0 40 JDAB Cc1ccc(Cn2ccc(NC(=O)[C@H]3C[C@@H](c4cnn(C)c4C)NS(=O)(=O)N3C)n2)cc1 57730521 OVJQHCMRKIUYCW-RBUKOAKNSA-N 457.560 1.500 0 40 JDAB CCc1cccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c1 105833582 KSHPBEISIUPROH-CDJZJNNCSA-N 451.472 1.284 0 40 JDAB O=C(Nc1nnc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1)c1ccccc1 225122475 ZSPVJRASARABCI-UHFFFAOYSA-N 493.592 1.486 0 40 JDAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCN(C)CC1 225424895 ATGRVWKKRDOIBQ-UHFFFAOYSA-N 480.612 1.434 0 40 JDAB CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245228911 ITXRUQLLGKIPMF-HZVKZAKPSA-N 485.873 1.153 0 40 JDAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCCCN1CCOCC1 408594244 PIFZYRPYYBDUBL-UHFFFAOYSA-N 453.605 1.823 0 40 JDAB O=C(CN1CCCCCC1)Nc1ccc(NC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)cc1 521469605 OBYISLQYGBGUPQ-FQEVSTJZSA-N 471.602 1.620 0 40 JDAB C[C@@H]1Oc2ccc(C(=O)C[S@@](=O)[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)cc2NC1=O 586306337 FAEUGQXTSKJWQP-MCMHUCRNSA-N 456.476 1.940 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=S)NCCNC(=O)c2ccccc2C(F)(F)F)cc1 586407783 ZUIGYFADZDFXJZ-UHFFFAOYSA-N 460.503 1.747 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)c1cnn(C)c1)CC2 1549168473 WXLGPHARADCTJI-OAQYLSRUSA-N 485.610 1.824 0 40 JDAB CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)c(C)n1 2783706 HIOKPWKVINOHFF-LRDDRELGSA-N 480.597 1.516 0 40 JDAB CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C 8693917 FKYCMUGZUKDOOM-UHFFFAOYSA-N 463.512 1.605 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 8860851 UMMGZQGFKIFQMW-QWHCGFSZSA-N 450.542 1.903 0 40 JDAB CN(C)C(=O)CN1C(=S)N(c2ccc(Br)cc2F)[C@@H]2CS(=O)(=O)C[C@H]21 9418669 XTFMPBAXXIUEQY-CHWSQXEVSA-N 450.355 1.249 0 40 JDAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C 9462275 ABIFZSUBNOFKMQ-UHFFFAOYSA-N 475.596 1.972 0 40 JDAB C[C@@]1(NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CCS(=O)(=O)C1 9500531 DMWHPCHQEUKEEO-DHIUTWEWSA-N 455.536 1.370 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9577786 AEWRXUUMPALBSK-NRFANRHFSA-N 475.567 1.482 0 40 JDAB CCc1cccc(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10385072 OZSHKHICRVVMKE-GOSISDBHSA-N 455.559 1.816 0 40 JDAB CCCn1c(=O)n(C)c(=O)c2c(S[C@@H](C)C(=O)NC[C@H]3CCCO3)nc(CC(C)C)nc21 10525211 BBKVWRPBCOIASZ-LSDHHAIUSA-N 463.604 1.875 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)[C@@H](C)Oc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708191 CBJQVSKPEVUHCS-MRXNPFEDSA-N 491.564 1.829 0 40 JDAB CN(C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccco1 11997972 MZTFFQKPKFBCON-INIZCTEOSA-N 455.558 1.563 0 40 JDAB CC(C)[C@@H](OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)C(=O)NC(N)=O 12908096 BRHUFESZNCKVMP-FUHWJXTLSA-N 465.503 1.478 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)OCC(=O)c1ccc[nH]1 13097181 DIIZCSVTILKZJU-UHFFFAOYSA-N 467.931 1.707 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(OC)cc1OC 13691412 FRPBMZSCYFAVCC-UHFFFAOYSA-N 470.525 1.970 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 13692282 DFBRCOPARPPMKN-HNNXBMFYSA-N 497.570 1.658 0 40 JDAB CCn1nc(C(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c2ccccc2c1=O 16805086 LQZNXNJBOLCXLO-ZDUSSCGKSA-N 470.507 1.198 0 40 JDAB O=C(c1ccc(CN2C(=O)CNC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 17861447 IYNCGGOETKDOOO-UHFFFAOYSA-N 496.589 1.764 0 40 JDAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N(C)C 19938264 SXCCKUGOIXYDIB-UHFFFAOYSA-N 461.540 1.632 0 40 JDAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 20763335 XBRFHJQYMWKYRC-IBGZPJMESA-N 464.478 1.796 0 40 JDAB biogenic CCn1c(SCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 21183499 WUBXHQIIAPJYEW-UHFFFAOYSA-N 466.507 1.848 0 40 JDAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)N2CCCCCC2)CC1 22792023 LTIMATCGUAFIAO-MRXNPFEDSA-N 461.632 1.683 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)c1 23254056 YDJFWAWSTHYINS-UHFFFAOYSA-N 485.610 1.346 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)n2CC 23881029 LPEZJBYAVRALFG-UHFFFAOYSA-N 488.614 1.521 0 40 JDAB CC(=O)Nc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 31773018 ZHGGEWGFSBSNQC-GOSISDBHSA-N 472.566 1.407 0 40 JDAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)N1CCOCC1 32579265 HGNUFWPUUCUHJL-UHFFFAOYSA-N 468.377 1.941 0 40 JDAB CCN(C(=O)COC(=O)Cc1ccc(C)c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32666612 UFKHFAIXVZCGNR-UHFFFAOYSA-N 464.522 1.923 0 40 JDAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32988857 NRKUEORYJPWGJX-OAHLLOKOSA-N 456.499 1.182 0 40 JDAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)N3CCN(C(C)C)CC3)CC2)c1 67337435 RFACPRUVTHLUGH-UHFFFAOYSA-N 488.658 1.714 0 40 JDAB COc1cc(CN[C@@H]2C[C@@H](O)CN(C(=O)OC(C)(C)C)C[C@H]2O)ccc1OCCCN(C)C 257219783 DICJNUXJWCVOFQ-VAMGGRTRSA-N 467.607 1.847 0 40 JDAB CS(=O)(=O)NCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257268294 MLAVYCFZJIFFOK-LPHOPBHVSA-N 455.552 1.373 0 40 JDAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1 408574922 DQZUMCXSCSTJHG-HXUWFJFHSA-N 480.565 1.814 0 40 JDAB CCOc1cc(CNC[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCOCC1 585274521 XTNILQBPIUCKFZ-RUZDIDTESA-N 456.587 1.922 0 40 JDAB Cc1cc(=O)c(O)c(C2(CC(=O)NCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CCOCC2)o1 1547205788 GLDUZZHBZANDJO-MSOLQXFVSA-N 497.548 1.016 0 40 JDAB biogenic COc1ccc(-n2ncc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)cnc32)cc1 1330848 RBBVDWWKHIHAPJ-UHFFFAOYSA-N 463.494 1.967 0 40 JDAB COC(=O)CNC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 3420158 XJUUXXOZDUZXOE-UHFFFAOYSA-N 478.479 1.095 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c(=O)n(C)c1=O 3530403 RYAKQRHPPZPTLI-UHFFFAOYSA-N 467.482 1.479 0 40 JDAB CC(=O)O[C@H]1CO[C@H](n2cnc3c(N4CCCCC4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4994279 TWZJJAYTFKJGMJ-MCNSXXNHSA-N 495.920 1.794 0 40 JDAB CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(C)C)C(=O)O 6190520 ZZHGKGQIPZGFLE-QMMVEYJVSA-N 486.562 1.139 0 40 JDAB biogenic,in-vitro CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 8619724 UEJAQANSSCFOGH-HNAYVOBHSA-N 453.561 1.127 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccccc4F)CC3)n2Cc2ccccc2)n(C)c1=O 8775399 RZDKRPTVKMVLHA-UHFFFAOYSA-N 476.512 1.584 0 40 JDAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8862122 SSMJNKWMDAQBSK-UHFFFAOYSA-N 452.540 1.688 0 40 JDAB O=C([C@H]1CN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCOCC1 9462985 OYFGIHVFNUMJIA-HSZRJFAPSA-N 487.578 1.334 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)cc1OC 9577269 YYPYEJSABPMGOA-NRFANRHFSA-N 491.566 1.182 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O)[C@H]1CCS(=O)(=O)C1 9662168 QBXYZBMOLGFNHT-SGTLLEGYSA-N 462.355 1.796 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(C(F)(F)F)n1C 9729333 KQSFLLQZNUHVGL-UHFFFAOYSA-N 453.468 1.824 0 40 JDAB Cn1c(=O)c2c(nc(Br)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 10386174 XGYGWCMCKBTIEI-SECBINFHSA-N 478.130 1.943 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12 10914415 ZMKXHQCHERTPOK-UHFFFAOYSA-N 458.496 1.206 0 40 JDAB COc1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1 12342424 QCGHMPXOXGGMSJ-UHFFFAOYSA-N 459.524 1.674 0 40 JDAB CNC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc2c1CCN(C(=O)OC)C2 12361179 UJEKZEUCGZAQOR-UHFFFAOYSA-N 451.526 1.888 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCN(Cc2ccsc2)CC1 12904854 GMWNLVVIPFTNGK-UHFFFAOYSA-N 462.597 1.498 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1 13037872 DXOUTWMJXBRLCT-UHFFFAOYSA-N 476.374 1.277 0 40 JDAB CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C1=O 13042487 OFJAZDPJQLYQRJ-UHFFFAOYSA-N 450.561 1.247 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1N1CCOCC1 13063582 SJBDPFAUNLODQG-UHFFFAOYSA-N 462.547 1.607 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 14239468 UABMDJKMLQLTCL-UHFFFAOYSA-N 478.017 1.766 0 40 JDAB COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nnc2c3ccccc3c(C)nn12 19873766 YYWCKGAEALHEEI-UHFFFAOYSA-N 482.566 1.872 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1C 20031505 DBVNYQGFXQMPEP-CQSZACIVSA-N 455.558 1.024 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20046913 GRRXEIWVMOAFBC-UHFFFAOYSA-N 484.600 1.877 0 40 JDAB O=C(CN1CCOCC1)N1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 21421606 BFJAZLNCYNJOGJ-UHFFFAOYSA-N 453.568 1.628 0 40 JDAB O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(CC(F)(F)F)CC1 32863430 BFTCRVGGPSHTOJ-UHFFFAOYSA-N 483.472 1.977 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O 33000018 UKFWDOZMJXRYQB-UHFFFAOYSA-N 463.560 1.189 0 40 JDAB COCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 105545429 UCTBNQRIMUZGHJ-KRWDZBQOSA-N 488.347 1.943 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1OC 107902295 GFJGNEWXLQARGB-AWEZNQCLSA-N 483.568 1.391 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3OC)CC2)c(OC)c1 137482912 QDEODHMHZNYLKH-UHFFFAOYSA-N 486.568 1.416 0 40 JDAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223041984 TVCNYXHCEZBARS-JOCHJYFZSA-N 475.611 1.671 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)s1 223133510 LTTUZQFLYFKEGP-LBPRGKRZSA-N 458.543 1.277 0 40 JDAB CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CN(C(=O)CCNC(=O)c1cncc(O)c1)CC[C@H]2O 257324007 WMTWUCNMZOEIEP-NXYDZRKXSA-N 466.538 1.131 0 40 JDAB Cc1cn([C@H]2CC3(CCN(C(=O)c4ccc(OCCCN)cc4)CC3)OC[C@]2(C)O)c(O)nc1=O 257333605 YCGKXDAKOFGXIO-RDPSFJRHSA-N 486.569 1.372 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCCCCC(=O)O)[C@@H]1CCS(=O)(=O)C1 575426012 KLPISZQWQWJXBV-MRXNPFEDSA-N 476.573 1.476 0 40 JDAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CC(C)C)c(OC)c1 1881423 JBZXPXKJMLXUFZ-LJQANCHMSA-N 470.404 1.350 0 40 JDAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 2482372 JAXXZBSLHJUAAW-QHCPKHFHSA-N 458.467 1.433 0 40 JDAB CCN(C(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 9491583 VZGVFILKUBADDK-MRXNPFEDSA-N 498.579 1.277 0 40 JDAB COc1ccccc1-n1nnnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9951664 JBBCWKHNQYQHAT-OAHLLOKOSA-N 451.574 1.721 0 40 JDAB CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCCC3)cc1 10255169 QIGYSSOWMGKTGX-UHFFFAOYSA-N 470.599 1.695 0 40 JDAB COCCN(CC(=O)Nc1cccc(C)c1C)CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21 11468772 GEYIXLCWFSSMHZ-NRFANRHFSA-N 454.527 1.470 0 40 JDAB COc1ccc(N2C[C@H](C(=O)OCCN3C(=O)c4ccccc4S3(=O)=O)CC2=O)c(OC)c1 12939061 LZOKGTCEQYJALA-CQSZACIVSA-N 474.491 1.445 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1cnn(C)c1C 13959681 AHHFSOZHQSBVQP-DMVFFGLYSA-N 498.561 1.476 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C(C)C)cc1 21122497 XLGWKUUMZZJDJL-NRFANRHFSA-N 462.572 1.546 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(CCOc2ccccc2)CC1 22025342 CTVFRPQPQFKUMA-DHZHZOJOSA-N 485.606 1.944 0 40 JDAB CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 25392500 XCKJPIUTJCJGSY-UHFFFAOYSA-N 450.483 1.636 0 40 JDAB COc1ccc(CCCN(C)C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1OC 32820815 GIFOLJASBGIPGP-INIZCTEOSA-N 451.545 1.260 0 40 JDAB COCCn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952886 SPUQPDOCKMPNJS-UHFFFAOYSA-N 450.902 1.184 0 40 JDAB CC[C@@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 71404440 CXBGOBGJHGGWIE-PMXNBCSESA-N 456.539 1.641 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 102399765 SRKKSIDEZTWWOT-OYRHEFFESA-N 467.547 1.624 0 40 JDAB C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 224253538 GTLWJLSMECIQEW-OAHLLOKOSA-N 487.575 1.426 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(S(=O)(=O)c1cn(C)cn1)CC2 1549166449 DMBJEEQICVYTOH-FQEVSTJZSA-N 473.599 1.680 0 40 JDAB CCCc1cccc(OC[C@@H](N)C(C)C)c1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O 2037879510 ALEOEJQMYSRQQK-QYZOEREBSA-N 465.591 1.707 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4cccc(C)c4)CC3)nc21 2447250 KZZAVEKSPMZKHW-UHFFFAOYSA-N 480.550 1.655 0 40 JDAB CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCCOCC1 4340035 PBKGFOBGKUJUMH-UHFFFAOYSA-N 460.616 1.690 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cccc(I)c2)cc1 8897072 YOTAKUYIUFZUOZ-UHFFFAOYSA-N 488.303 1.454 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)NCC(=O)O)CC2)cc1 8918479 QTMISOCPEJDVSC-SFHVURJKSA-N 453.561 1.127 0 40 JDAB biogenic CN1CCN(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 9190665 QAYCMIFUIJYYFP-UHFFFAOYSA-N 452.346 1.363 0 40 JDAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 9223351 LTWFHHMSWZKPKW-HXUWFJFHSA-N 473.551 1.265 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)cc1OC 9577252 RCWWFUXDTFTTAH-HXUWFJFHSA-N 495.529 1.013 0 40 JDAB Cc1ccc(NCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1S(=O)(=O)N1CCOCC1 9944332 RQLIKJDKAVYRBP-UHFFFAOYSA-N 492.623 1.474 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21 9991614 HBEVWCWLNBJTOU-UHFFFAOYSA-N 499.636 1.411 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)C1=O 12819722 BWZYTSNVSJUYQG-RBZFPXEDSA-N 493.567 1.027 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCCc1ccc(F)cc1 13130058 DKAGAIQOSVNKKN-UHFFFAOYSA-N 464.515 1.671 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1CCc1ccccc1)OCO3 13494307 YCGIZFXNMGJOJU-UHFFFAOYSA-N 462.510 1.871 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCCc2ccccc2)C[C@@H]2CCCO2)cc1 13502908 XLALLJMKWVDLBL-NRFANRHFSA-N 473.595 1.640 0 40 JDAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13637468 PRFUERWKRPGPAA-UHFFFAOYSA-N 471.491 1.345 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 16428072 MUQJTZJJWZDRMV-UHFFFAOYSA-N 463.531 1.574 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1OC 20005742 SZKDRMNYJPHLBI-OAQYLSRUSA-N 491.610 1.432 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 20518210 AZZLFSIOIDVGJD-XITLKHQFSA-N 470.888 1.978 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc(OC)c1OC 22990105 HDXXIPUBJSKNCP-UHFFFAOYSA-N 452.441 1.323 0 40 JDAB CCCCn1c(CN2CCN(C(=O)[C@H]3CCCO3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 24213732 LEYHQWJPWGPJBE-HXUWFJFHSA-N 494.596 1.558 0 40 JDAB COc1ccc2sc(N3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)NCCN4CCOCC4)[C@H]5C3=O)nc2c1 26599821 ZHGXIFFJNWUJCY-YQYRJILISA-N 470.551 1.040 0 40 JDAB CC(C)CN1CCO[C@@H](CNC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)C1 32899338 OLDWJBALNCHKAN-INIZCTEOSA-N 488.614 1.257 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1C 36386216 IBBHXUSECGPRDW-UHFFFAOYSA-N 464.632 1.519 0 40 JDAB O=C(CN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1)N1CCCC1 36437902 UAVSYXWKQFHUBF-UHFFFAOYSA-N 484.622 1.644 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(C)ccc2OC)CC(=O)N3)CC1 38828316 GZLHXWCLLPIIFP-OAHLLOKOSA-N 483.525 1.931 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNS(=O)(=O)CCN2C(=O)CCCC2=O)cc1 49026494 SQDXFNVGPZTNPQ-SFHVURJKSA-N 485.628 1.387 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 58196010 WDFFGWIEAXQKIV-NRFANRHFSA-N 468.510 1.636 0 40 JDAB C[C@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O 65621390 UDKMNUSWYAQXKS-GFCCVEGCSA-N 463.537 1.474 0 40 JDAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC 67286497 SQMRNJCVEJEIGR-IBGZPJMESA-N 462.547 1.521 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1 72402959 PVMURBSQIOTEQZ-INIZCTEOSA-N 451.955 1.861 0 40 JDAB Cc1c(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 84459876 KFUQPUYLIVLERF-CQSZACIVSA-N 478.534 1.859 0 40 JDAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc([S@](=O)(=S)N4CCN(C)CC4)ccc3OCC)nc12 100074023 QGBWGKSWMAWBJY-XIFFEERXSA-N 490.655 1.942 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222624282 WCEAPEOBHAQRSF-OAHLLOKOSA-N 468.526 1.741 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222699250 VYCZGTJBHRNPGN-GOSISDBHSA-N 475.567 1.250 0 40 JDAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCc1cccnc1 244969082 GXKDKMLQUHVGEF-UHFFFAOYSA-N 457.534 1.765 0 40 JDAB CN1CCN(c2ccc(C(=O)N3CCC4(CC3)C[C@](C)(O)[C@@H](n3ccc(O)nc3=O)CO4)cc2)CC1 257204945 AWZKCFQHCKKEAH-OFVILXPXSA-N 497.596 1.088 0 40 JDAB CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 503939753 WXJIHLODHFIABC-IFLJBQAJSA-N 493.538 1.322 0 40 JDAB biogenic CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2Cl)n(C2CC2)c1=S 504679269 PCDJBEMWGNRLJW-MAPUTHEBSA-N 454.936 1.186 0 40 JDAB biogenic NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1 2422003 QQEUCFMRXVVBOT-UHFFFAOYSA-N 471.524 1.755 0 40 JDAB CCCCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@]12C(=O)N(C)c1ccccc12 2483491 JSLRAQZTASFYFX-QHCPKHFHSA-N 458.467 1.435 0 40 JDAB O=C(CCc1nc2ccccc2[nH]c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9171033 FBPDSXZLELSMGT-UHFFFAOYSA-N 498.561 1.550 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)CC1 9412254 KTVYSKOHXXXGGR-JLCFBVMHSA-N 495.602 1.261 0 40 JDAB O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(-n3[nH]c(=O)c4ccccc4c3=O)cc2)CC1 9606234 AVQKOOAMUPNMED-UHFFFAOYSA-N 480.502 1.419 0 40 JDAB CCc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1 9727579 JFGFJEUBESVYGM-UHFFFAOYSA-N 497.581 1.408 0 40 JDAB Cn1cnc2c1c(=O)n(CCCN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)c(=O)n2C 9882611 JWLCSGRZIAEXIN-UHFFFAOYSA-N 472.505 1.319 0 40 JDAB C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)C(=O)N1CCCCC1 12046368 VPBVKGIAOXMFGG-KRWDZBQOSA-N 492.598 1.471 0 40 JDAB O=C(COc1ccc(Cl)cc1S(=O)(=O)NCCOc1ccccc1)N1CCOCC1 12376795 PUFNAJVODUFUHZ-UHFFFAOYSA-N 454.932 1.935 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3cc(C)on3)c2)CC1 12845551 SGQKCWLSGFZVPA-CQSZACIVSA-N 464.500 1.020 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(=O)[nH]c1=O 12935389 HXFRVIQJLSGMCV-IRXDYDNUSA-N 473.574 1.639 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)CCC(=O)Nc1cccc(C(=O)N[C@@H](C)C(=O)NCCC)c1 12979633 SAXROKQZIVITML-HOTGVXAUSA-N 461.563 1.081 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)c(=O)[nH]c1=O 14121514 NNJUZPILPRYMSR-MRXNPFEDSA-N 471.558 1.970 0 40 JDAB COc1ccc(N2C[C@H](NC(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)CC2=O)cc1OC 16047673 ZNFWZYFLDOYWBF-OAHLLOKOSA-N 476.511 1.456 0 40 JDAB Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 19939435 JLNJGNIASBGNGD-UHFFFAOYSA-N 460.494 1.947 0 40 JDAB CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 22460925 GINFNNSKKWBJLL-UHFFFAOYSA-N 451.358 1.536 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@H](C)NCC(=O)N[C@@H]2CCS(=O)(=O)C2)sc2c1CC[C@H](C)C2 32927301 QOTMBXMBLDUMJX-MELADBBJSA-N 485.628 1.270 0 40 JDAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc2ccccc2c(=O)[nH]1 34888544 JOFLDXXKSJBELO-UHFFFAOYSA-N 455.540 1.778 0 40 JDAB O=C(CCNC(=O)c1ccc(F)cc1F)OCC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 36776474 QQMYTUQZZVXGIA-UHFFFAOYSA-N 496.488 1.532 0 40 JDAB CCOC(=O)N1CCC(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 39983563 WBORENDTCOTVOH-UHFFFAOYSA-N 475.951 1.289 0 40 JDAB COC(=O)/C=C/C(=O)N[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 64235599 PQKHESYTSKMWFP-UKACRPTMSA-N 454.523 1.170 0 40 JDAB C[C@@H](NC(=O)c1nc2ncc(Br)cn2n1)c1ccc(S(=O)(=O)N(C)C)cc1 95954686 VBPFBMZPGYNOPW-SNVBAGLBSA-N 453.322 1.628 0 40 JDAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2coc3ccc(OC)cc3c2=O)o1 96221334 SDKVWQVEAXJXIR-INIZCTEOSA-N 471.462 1.988 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102341317 BEAAEHUTFZECCL-IRXDYDNUSA-N 479.555 1.220 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222460245 XBOVJRDUYWQUSZ-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccccc3)S(C)(=O)=O)CC2)cc1 222881470 OBDXLUGLMLWPTK-UHFFFAOYSA-N 465.597 1.290 0 40 JDAB Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1 225210481 VKOZAAXKUMXEHM-UHFFFAOYSA-N 480.612 1.190 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ncn[nH]3)C2)cc1OC 260749175 UCRAPDMJMABNCF-ZDUSSCGKSA-N 455.562 1.131 0 40 JDAB CCN(CC(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(C)c1 260749507 VTYLDFXXLFJBPX-HXUWFJFHSA-N 462.524 1.981 0 40 JDAB O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CCn2ccnc2)CCO1)N1CCOCC1 585283187 CZXXFUYGKSIEFG-HSZRJFAPSA-N 460.506 1.338 0 40 JDAB O=C1NC2(CCNCC2)CCOc2cc(-c3ccccc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 1565525130 UENURBYYBUKNRZ-UXHICEINSA-N 471.579 1.498 0 40 JDAB O=C1N[C@]2(CCc3ccccc3C2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 3296637 PUQFEOUWMIPOND-OFVILXPXSA-N 481.574 1.682 0 40 JDAB O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)NC1CCCCC1 6137837 CNAAQSLUVDKJNW-VQTJNVASSA-N 455.559 1.250 0 40 JDAB biogenic,in-vitro CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8916376 AAYYGKKBGVFCAO-CQSZACIVSA-N 487.987 1.762 0 40 JDAB CCn1cc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3 9061041 XDRRRGVTIHGWMP-UHFFFAOYSA-N 462.506 1.829 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)n2C 9156779 UUGDOSHLJRWURF-UHFFFAOYSA-N 451.531 1.704 0 40 JDAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1 9306283 CVQZBFQJJAUUFO-CQSZACIVSA-N 462.557 1.783 0 40 JDAB Cc1cc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)no1 9382050 FZIQBCNEKOXGON-UHFFFAOYSA-N 457.447 1.401 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9577896 TVFXQBFMCNVBET-OAQYLSRUSA-N 493.557 1.355 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1 9584233 ZSXOHJYIKIRBBN-ZDUSSCGKSA-N 450.492 1.548 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 9871627 MDCWDGNSDQHFBY-SFHVURJKSA-N 483.637 1.743 0 40 JDAB CC1CCN(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14241955 JKSCYODJRFXBCE-MRXNPFEDSA-N 454.545 1.707 0 40 JDAB CCCCN(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720027 WUHFDZOHAIMMGZ-INIZCTEOSA-N 499.568 1.732 0 40 JDAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)c(C)c1 14813344 HGEOQZMLPAYDLY-UHFFFAOYSA-N 450.547 1.165 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1 15823210 CPUSQTZUVUHBJK-MPGHIAIKSA-N 464.540 1.275 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)ncnc32)cc1 15884177 JGVLWYQLJVBTNJ-UHFFFAOYSA-N 469.502 1.869 0 40 JDAB O=S(=O)(c1cccc2nsnc12)N1CCN(Cn2nc(-c3ccncc3)[nH]c2=S)CC1 19077899 PPRJLGILQQFONO-UHFFFAOYSA-N 474.597 1.971 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 23426206 UAUVPQVIBRDYQF-UHFFFAOYSA-N 485.493 1.407 0 40 JDAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 23675304 WYIHNEXSRPTMOK-UHFFFAOYSA-N 454.453 1.508 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1 29715051 SFHCMVLAYIPDBQ-UHFFFAOYSA-N 473.595 1.778 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2cccc(C)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34695069 YGPIWLLWGXTPSY-ZPAWYTMASA-N 496.538 1.365 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 40161388 RXRWDYBNBYWDOT-UHFFFAOYSA-N 468.553 1.552 0 40 JDAB COc1c2c(c(S(=O)(=O)N3CCCN(c4ncccn4)CC3)c3c1OCO3)CCN(C)C2 40312789 HNNGVPNMYCPJTL-UHFFFAOYSA-N 461.544 1.103 0 40 JDAB biogenic COC(=O)c1c(NC(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@@H](C)C2 97527147 PNKVIXOYBYMGPX-HUUCEWRRSA-N 462.616 1.883 0 40 JDAB CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)O)CC1 108521060 LBSZOKPTPACIMA-FRQCXROJSA-N 467.588 1.516 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 224716399 KNCOIXZEJQLKGJ-SNVBAGLBSA-N 488.569 1.368 0 40 JDAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)cc1N1C(=O)CCC1=O 225043950 WAISKKWSEVSMAW-UHFFFAOYSA-N 473.551 1.659 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 225754675 DQXHSOMZVRWXEY-UHFFFAOYSA-N 489.601 1.727 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)CCCc3nc4ccccc4[nH]3)CC2)C[C@@H]1n1ccc(O)nc1=O 257243104 IFMGIPJDYOIEEB-CYFREDJKSA-N 481.553 1.922 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)[C@H]1c1ccccc1 257279674 OHRSKJAKBDRCGW-ONTIZHBOSA-N 464.526 1.203 0 40 JDAB CCOc1cc(CNC[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCOCC1 585274522 XTNILQBPIUCKFZ-VWLOTQADSA-N 456.587 1.922 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3nc(C)no3)[C@@H]21 604405668 UFFRJCYRCWLTQH-OAQYLSRUSA-N 463.450 1.826 0 40 JDAB biogenic O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)CN1 643565292 BKJWQNDKFHCMJB-LEWJYISDSA-N 468.554 1.373 0 40 JDAB COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CC(C)C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1 643586328 ARZNZGKWEXPMQB-FBHSLPMESA-N 474.639 1.298 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(S(=O)(=O)c1cnn(C)c1)CC2 1549167457 OQLQKSSMQAMBIX-FQEVSTJZSA-N 473.599 1.680 0 40 JDAB Cc1cnccc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc2cccc1c2 2037972646 OXKFJWRXDWJUFX-ZGFBMJKBSA-N 460.571 1.810 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)CC2)cc1 2651325 OWTSYGLVTMTTST-RUZDIDTESA-N 496.589 1.612 0 40 JDAB Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1C1CC1 3450221 RGZJVFYFZBAFAK-UHFFFAOYSA-N 456.981 1.148 0 40 JDAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)[nH]c1=O 8709436 WTJCYUQLMCGCKC-KRWDZBQOSA-N 458.515 1.134 0 40 JDAB CN(CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)Cc1ccccc1N1CCOCC1 8780058 VCFZVPIBBKOOSZ-UHFFFAOYSA-N 483.588 1.877 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc(C)cc2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8834012 UHVHTJICRJOTIZ-ZGJYDULXSA-N 451.472 1.338 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)c(Cl)c3C)[C@@H]2SC1 9431486 NNNKHRNWGWLUHD-WBMJQRKESA-N 478.861 1.084 0 40 JDAB CCn1cc(C(=O)NCC(=O)N[C@H](CO)Cc2ccccc2)c(=O)c2cc3c(cc21)OCO3 9435307 NKTUJOCQTZQWAY-INIZCTEOSA-N 451.479 1.200 0 40 JDAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CN1Cc1ccco1 9464708 WMMFMYLNGVOEDK-IBGZPJMESA-N 457.552 1.650 0 40 JDAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 9492458 DAJZSKBFDDHDQJ-YFIXDKARSA-N 497.664 1.705 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1ccc2c(c1)OCO2 9683687 RVAQZQXCGDEMHD-UHFFFAOYSA-N 477.539 1.515 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9798740 BFXCAPUSXSWSCD-UZUQRXQVSA-N 485.518 1.403 0 40 JDAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(c2cnccn2)CC1 10898963 USSHHNZSXUGTKT-UHFFFAOYSA-N 467.507 1.969 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)cc21 11998147 WKNZCQQRZLFKHK-UHFFFAOYSA-N 463.537 1.718 0 40 JDAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 12564077 RSQQXBJMIKHICH-KBPBESRZSA-N 479.584 1.168 0 40 JDAB C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O 12947885 YDYVHBAUAMADOD-IVCQMTBJSA-N 464.522 1.908 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1 13608471 MUXWXPZOFUXLQV-KRWDZBQOSA-N 459.568 1.917 0 40 JDAB COc1ccc(Cl)cc1N(CC(=O)N1CCN(C=O)CC1)S(=O)(=O)c1ccccc1 13669812 MDCUBSDUHPYUEO-UHFFFAOYSA-N 451.932 1.845 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 15956619 IJINYSAVVXFPFF-HOKASXAUSA-N 462.506 1.054 0 40 JDAB biogenic C[C@H](NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1 18016695 QHDXYGROJVIEQO-WFASDCNBSA-N 458.508 1.921 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)c(C)c1 19961970 FPSSPGSGRPRCGF-HSZRJFAPSA-N 463.582 1.781 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20033064 KYYQCWAPXVXRDV-UHFFFAOYSA-N 495.623 1.207 0 40 JDAB Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O 20292821 DUZJLQJERQBRQS-UHFFFAOYSA-N 464.929 1.409 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1 20465441 FGNNHCUQNGPKBL-LCLWPZTBSA-N 485.528 1.808 0 40 JDAB biogenic,in-vitro Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1Cl 22610482 PWNPZGNCFKONOM-CYBMUJFWSA-N 458.906 1.498 0 40 JDAB COc1ccc(OC)c(N2C(=O)C[C@@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)c1 22718347 KOYPMTFULWYLEB-XMSQKQJNSA-N 481.505 1.320 0 40 JDAB O=C(NCCN1CCOCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 23212145 KBJOIMIIWWAYSN-UHFFFAOYSA-N 462.572 1.155 0 40 JDAB Cc1ccccc1CN1CCN(C(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 23845367 RXPOLELNPGNGJB-UHFFFAOYSA-N 459.568 1.779 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccsc4)CC3)c2)CC1 23873056 LNKSVPQWOSPOCY-UHFFFAOYSA-N 476.624 1.559 0 40 JDAB CC(C)(C)NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1 24528167 GKPWAMSQPPKUJI-UHFFFAOYSA-N 496.611 1.441 0 40 JDAB O=c1oc2ccccc2n1CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 24774348 OFLQRDOTZMJDTP-UHFFFAOYSA-N 459.524 1.762 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(C[C@@H]4CCCO4)CC3)CC2)cc1OC 32809840 CNSNNOONJZEORL-FQEVSTJZSA-N 495.642 1.818 0 40 JDAB CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1 35377773 NKLOMUMXGALXHS-UHFFFAOYSA-N 474.492 1.896 0 40 JDAB Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 40119832 GEHFKVPZFVJOSS-UHFFFAOYSA-N 498.609 1.869 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 44948925 VPSMTTJBYXGTDX-UHFFFAOYSA-N 467.475 1.650 0 40 JDAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1 58009192 YCMPALYVBLQZAL-UHFFFAOYSA-N 450.513 1.903 0 40 JDAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 78241494 VYOJXULEBGXBAL-QHCPKHFHSA-N 484.534 1.468 0 40 JDAB Cc1cccc(CCCOC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)n1 84229394 RGZKRQURCQVCRK-GOSISDBHSA-N 452.554 1.645 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 84487287 LLCHTTJGERFTDE-GHTZIAJQSA-N 451.589 1.898 0 40 JDAB Cc1cc2nc(CCC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)[nH]c2cc1C 257201084 AGFJGXLJNWTKBV-BVZFJXPGSA-N 493.568 1.084 0 40 JDAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCN3C(=O)COCC3=O)n2)nc1 257295461 QYJVIAPITADHSZ-SFHVURJKSA-N 451.483 1.476 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1 408581925 BAONYJRUXIXENH-LBPRGKRZSA-N 480.495 1.583 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCCN1CCOCC1 408598193 XTXCUHTVERYYQD-UHFFFAOYSA-N 459.612 1.979 0 40 JDAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 408616413 YWISCTHGDLQLEW-FQEVSTJZSA-N 451.523 1.902 0 40 JDAB CCN1C(=O)[C@@]2(CCCN(C(=O)[C@H](Cc3cnc[nH]3)NC(C)=O)C2)C[C@@H](O)[C@@H]1c1ccccc1 585284536 JGWLSOYPUJBOEU-MTQWNXOMSA-N 467.570 1.420 0 40 JDAB C[C@@]1(c2cccc(C(=O)N3CCO[C@H](c4ccc(S(C)(=O)=O)cc4)C3)c2)NC(=O)NC1=O 1641223640 WDTOFJAJKIATFZ-AVRDEDQJSA-N 457.508 1.358 0 40 JDAB COc1cc(Cl)ccc1NC(=O)Cn1nc2ccc(S(=O)(=O)C(C)(C)C)nn2c1=O 1775968870 XSNAPZMLVOVDJZ-UHFFFAOYSA-N 453.908 1.764 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(C)cc1 1249521 FOFPMBFLNBWJOQ-CWDSQJGSSA-N 476.554 1.777 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 8735953 CTUVMHLHFQUJSO-KURKYZTESA-N 462.572 1.159 0 40 JDAB O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NC[C@@H](O)c1ccccc1 9304422 IJPWQHNPQRXFKE-WIYYLYMNSA-N 477.558 1.583 0 40 JDAB CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 9443465 VJWRGTDXZXVKOS-UHFFFAOYSA-N 498.608 1.396 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 9535056 WJWQRVTVQUELJS-UHFFFAOYSA-N 482.990 1.818 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9577687 VWWWXFJJXGJNAJ-HXUWFJFHSA-N 479.530 1.312 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)c(C)c1 9584261 ZLHCRALEWWICHX-UHFFFAOYSA-N 476.599 1.781 0 40 JDAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccco2)CC1 9712091 VTCRYUKRXXJXIT-UHFFFAOYSA-N 463.512 1.094 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1 10256525 SFAXOIOQEDJUTL-UHFFFAOYSA-N 481.538 1.739 0 40 JDAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 12653547 NKDFYOWSKOHCCO-XGHMPHPMSA-N 480.642 1.854 0 40 JDAB biogenic CCOc1ccc(NC(=O)CNC(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 12753569 WXXAZEWAHFOILZ-UHFFFAOYSA-N 490.582 1.853 0 40 JDAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)C1=O 12863673 NIGRIWAJQXXSQC-YADARESESA-N 485.562 1.751 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 13150925 QQJDZMLUQWQKEZ-LJQANCHMSA-N 463.531 1.428 0 40 JDAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCO)c(=O)c2cc3c(cc21)OCO3 13624741 HFAKRTYKDWEMQG-FQEVSTJZSA-N 495.532 1.216 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 16875231 LOFRENRGPXCCQU-ZVGUJKQYSA-N 451.593 1.750 0 40 JDAB COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 19856087 WMAUGLVMCYGDFR-UHFFFAOYSA-N 467.569 1.884 0 40 JDAB COc1cc2ncn(CC(=O)NCCC(=O)Nc3cccc(C(C)=O)c3)c(=O)c2cc1OC 20762137 XSYAIYJJXCIRDB-UHFFFAOYSA-N 452.467 1.761 0 40 JDAB biogenic O=C(O)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 28246816 HPTDBYVTKYJQLY-UHFFFAOYSA-N 467.525 1.133 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 30947494 OWIUYLCGMKCSFK-LJQANCHMSA-N 465.553 1.053 0 40 JDAB Cc1nonc1CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 31817413 SXTJCLKZKCAWEC-NRFANRHFSA-N 470.486 1.606 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)CCOc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32972032 CCKMZLQFTHSHNP-UHFFFAOYSA-N 473.574 1.691 0 40 JDAB COc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1N1CCCCS1(=O)=O 36360613 BMTCNQCEWRHWLE-UHFFFAOYSA-N 466.604 1.989 0 40 JDAB NS(=O)(=O)c1cc(F)cc(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1 48324597 LZBZSKDDGNLEGT-OAHLLOKOSA-N 457.505 1.183 0 40 JDAB CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)(C)c2ccccc2)CC1 72260201 SQNLATBOCXHGHX-UHFFFAOYSA-N 452.559 1.850 0 40 JDAB Cn1nnc(-c2ccc(-c3ccc(N4C[C@@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1 117720221 QCGUSIANLFXSGE-LBPRGKRZSA-N 450.323 1.513 0 40 JDAB CCN(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1C 225931482 RKJILUBRSSKZKQ-UHFFFAOYSA-N 467.613 1.717 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(C)n[nH]3)CC2)cc1OC 226074329 MOZJQPJOUXKWRT-UHFFFAOYSA-N 469.589 1.440 0 40 JDAB CCc1nc2ccccc2n1CCC(=O)N1C[C@H](n2cnc3c(N)ncnc32)[C@@](C)(O)C[C@@H](O)C1 257255505 KHTFFVITWVWVAA-SKDDIYDISA-N 478.557 1.296 0 40 JDAB CCCC[Sn]1(CCCC)O[C@@H]2[C@H](CO)O[C@@H](n3ccc(=N)nc3O)[C@@H]2O1 263609126 USALKYCONOYHAU-PRYCXDIZSA-N 474.146 1.784 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)c(OC)c1 408661934 WLSBAYOVDXSEEF-INIZCTEOSA-N 455.467 1.687 0 40 JDAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 575426189 OEPKAWUOYPGTGV-INIZCTEOSA-N 452.510 1.411 0 40 JDAB CCn1nc(C)c(CCC(=O)N2CCC(COC(C)=O)(CC(=O)N3CCOCC3)CC2)c1C 585294121 OITSIUQHCIZBIS-UHFFFAOYSA-N 462.591 1.873 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCN(C)CC3)[C@@H]21 604404373 FVHKYRRXCJAMAJ-HSZRJFAPSA-N 464.522 1.983 0 40 JDAB biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@H]3CCS(=O)(=O)C3)[C@H]21 604418813 HEMHDOWLWILVHE-PEBXRYMYSA-N 499.545 1.370 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365390 WVGYJGKIXWJBEA-AWEZNQCLSA-N 456.484 1.430 0 40 JDAB O=C(Nc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@H]12 4259769 GNLBXEPNRHSYAH-ILRDRHFLSA-N 452.427 1.723 0 40 JDAB biogenic,in-vitro CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](Oc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4726352 ZMDAFLOBPVBFSZ-BSNLUDBSSA-N 496.465 1.080 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1 8893900 DIWDKPGDMMLFFS-OAHLLOKOSA-N 476.580 1.959 0 40 JDAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9127570 DEIAIICLLXLSGA-OAQYLSRUSA-N 495.561 1.164 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)C1=O 9913059 QHEAOVNNUAYGTQ-HSZRJFAPSA-N 482.449 1.692 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1)N1CCOCC1 12601034 WWEDZOGLAQCOLK-HXUWFJFHSA-N 450.539 1.196 0 40 JDAB CCCn1c(=O)n(C[C@H](O)COc2ccc(OCC)cc2)c(=O)c2c1nc(C)n2CCOC 12805262 BTVRVHAVSMCGKM-KRWDZBQOSA-N 460.531 1.563 0 40 JDAB COCCn1c(N)c(N(CC(=O)N(CC(C)C)CC(C)C)Cc2ccccc2)c(=O)[nH]c1=O 12950483 BGLDYLRUKKABKS-UHFFFAOYSA-N 459.591 1.912 0 40 JDAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13037900 MPXOUBRIIAKESD-UHFFFAOYSA-N 456.568 1.868 0 40 JDAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)C1=O 13731010 WEHDOYAGPJXAIE-UHFFFAOYSA-N 452.510 1.596 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C1 15513382 ODGQGJAHIQKCKE-INIZCTEOSA-N 479.555 1.571 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959818 SUTBASSTIJUPRM-NARGUJOISA-N 466.925 1.487 0 40 JDAB biogenic Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010203 BDRYVDPONKBAAI-SAQZZPNQSA-N 470.888 1.584 0 40 JDAB O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(=O)n(CCOc2ccccc2)n1 16925023 NRPVEYAPTUBLAX-UHFFFAOYSA-N 480.496 1.967 0 40 JDAB Cc1nnc(NC(=O)CSc2nc(-c3ccccc3C)nc3c2c(=O)n(C)c(=O)n3C)s1 17136099 ZNGAAITVVCVKKX-UHFFFAOYSA-N 469.552 1.893 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1 18084688 ALERMUPDFOLCBJ-UHFFFAOYSA-N 472.386 1.774 0 40 JDAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCCCn1c(=O)[nH]c2ccccc21 19420200 BDIFSEWARHKJAX-RUZDIDTESA-N 478.505 1.888 0 40 JDAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 22227841 TXQAAOWLJHTNAT-UHFFFAOYSA-N 454.570 1.546 0 40 JDAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 22935177 PVXHPWTUSQZZLH-UHFFFAOYSA-N 474.627 1.953 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 24602220 NWFKGKUADXYBKN-OAQYLSRUSA-N 491.635 1.765 0 40 JDAB C[C@@H](OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 32776505 DUFQGZAXLZHZMO-DOMZBBRYSA-N 455.920 1.900 0 40 JDAB Cc1nnsc1C(=O)N1CCC(CNC(=O)C(=O)Nc2cc3c4c(c2)[C@@H](C)C(=O)N4CCC3)CC1 49523287 RJSSVFYJQJMPJW-CYBMUJFWSA-N 496.593 1.850 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)cc1 57520455 ZFUXKMPJORKQRX-UHFFFAOYSA-N 457.512 1.572 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCO1 57607398 KRFCSPDSHNNYEQ-LJQANCHMSA-N 454.531 1.876 0 40 JDAB CCOCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(N)(=O)=O)ccc21 100873635 UXIAHBJFZCMNTG-XDOYNYLZSA-N 463.537 1.899 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@H]3C2=O)c1 101408361 GPLSOXZLBIFSLX-JZXOWHBKSA-N 454.460 1.887 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 113482041 WYKHSQWFTPPUHP-ZIAGYGMSSA-N 478.621 1.572 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 139148301 VSELGWQHICIQDX-HNNXBMFYSA-N 455.467 1.687 0 40 JDAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCN1CCOCC1 408592778 LSAJRFAXKRAHHU-UHFFFAOYSA-N 459.568 1.574 0 40 JDAB O=C(COc1ccc(N2C[C@H](C(=O)NCCN3CCOCC3)CC2=O)cc1)Nc1ccccc1 408616227 XQKUKIGRORSXHB-LJQANCHMSA-N 466.538 1.505 0 40 JDAB COC(=O)C[C@H](c1oc(CN2CCN(C=O)CC2)cc(=O)c1O)c1ccnc2ccccc12 524731800 KSGDGSYNXJMSBZ-IBGZPJMESA-N 451.479 1.863 0 40 JDAB biogenic CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCCNC1=O 643567288 XWMUDAOCSYFMHL-GHTZIAJQSA-N 458.559 1.131 0 40 JDAB C[C@H](O)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@@H](C)O)cc(OC(=O)[C@@H](C)O)c3c2=O)cc1 2060990622 JORKVDPHHXANGV-YNEHKIRRSA-N 486.429 1.319 0 40 JDAB Cc1nn(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)cc1Br 2732829 NAQUYEBSKPRGNJ-HNNXBMFYSA-N 487.424 1.603 0 40 JDAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccncc2)c1N 6446479 AEVGIUQLNZYHNI-QFBILLFUSA-N 480.550 1.903 0 40 JDAB COc1ccc(/C=C(/NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCC(=O)O)c(OC)c1 9057516 BWYZKTPSHXKUSS-LZYBPNLTSA-N 474.466 1.701 0 40 JDAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 9119712 LHZAZVPDUDQOCO-QHCPKHFHSA-N 460.531 1.980 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 9356448 WOQJZGHJQJZHKI-UHFFFAOYSA-N 470.525 1.288 0 40 JDAB COc1ccc(CNC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)cc1 9409460 ZGAYUQLXVWDQDY-UHFFFAOYSA-N 470.551 1.562 0 40 JDAB COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1S(N)(=O)=O 9441934 FEXSLYNDJSERQP-UHFFFAOYSA-N 466.475 1.786 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1 9464108 CBTOHCWZZPYOPV-UHFFFAOYSA-N 495.598 1.548 0 40 JDAB C[C@]1(NC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CCS(=O)(=O)C1 9500534 DMWHPCHQEUKEEO-GOTSBHOMSA-N 455.536 1.370 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1S(=O)(=O)N1CCCC1 9730159 DRPVQSMQJDTBNR-UHFFFAOYSA-N 492.554 1.542 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)c2)CC1 12593484 IMZZAKMGUAKUFN-KRWDZBQOSA-N 482.566 1.611 0 40 JDAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1S(=O)(=O)N1CCCC1 12687893 JIHXIFKVZAUQSX-UHFFFAOYSA-N 499.636 1.688 0 40 JDAB C[C@@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12743479 YCPRFIGJQOQWQU-MRXNPFEDSA-N 469.519 1.607 0 40 JDAB Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1S(=O)(=O)N1CCOCC1 13858209 ZJPVSRARJAAQJJ-UHFFFAOYSA-N 467.569 1.664 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)NC(=O)NC1 16250347 CHTCOHFNVZKQQG-UHFFFAOYSA-N 463.446 1.770 0 40 JDAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(Cc4ccccc4)CC3)=C2)cc1 20219972 DACCHAWGZSJLFT-UHFFFAOYSA-N 454.552 1.903 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 20611764 UVLDJCCGURYQSV-LZISPXOZSA-N 462.506 1.108 0 40 JDAB biogenic COc1cc(C)c(CN2CCN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)CC2)cc1OC 22093225 GLVDWLUZHZCLDN-SFHVURJKSA-N 476.603 1.614 0 40 JDAB CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1 23798641 ZTDJAAOPAZYUQD-UHFFFAOYSA-N 452.577 1.888 0 40 JDAB NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 24527655 HMWRJPZCPSJGOT-HXUWFJFHSA-N 463.991 1.868 0 40 JDAB CCCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC 32896010 JJCZNPHPCSOCPT-UHFFFAOYSA-N 471.605 1.433 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2F)CC(=O)N3)C1 36069600 COWARWFMEZRXJR-STQMWFEESA-N 457.462 1.753 0 40 JDAB COc1cc(NC(=O)C2=CC(c3cn(C)nc3C)=NS(=O)(=O)N2C)c(OC)cc1Cl 57742096 ASSGHVOZKBCFTJ-UHFFFAOYSA-N 453.908 1.901 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3N3CCN(C)CC3)CC2)cc1 58014582 WFFOUWQMRRFHCF-UHFFFAOYSA-N 471.627 1.859 0 40 JDAB O=C1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCN(C5CC5)CC4)cc3)c2)CCN1 62620942 SWNNTQWXHKYRJW-UHFFFAOYSA-N 483.594 1.344 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 101452028 XIORALMPLAEYAS-VKDGWMQASA-N 467.909 1.934 0 40 JDAB COc1ccc(OC)c(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260897636 JHKJKKQSAMDQRG-ZBFHGGJFSA-N 450.513 1.815 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@H](O)COc1ccc(Cl)cc1Cl 974983 GEXVCNHNJLPISQ-LBPRGKRZSA-N 470.313 1.007 0 40 JDAB CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(N)=O 6190655 QDUQKSGRTRCQOP-KYNGSXCRSA-N 473.574 1.735 0 40 JDAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)n1 8868649 DKKXAIRZSCVHQQ-NSHDSACASA-N 463.990 1.815 0 40 JDAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9128476 AJLFUWQJGMIWJD-RUZDIDTESA-N 476.489 1.687 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1 9412130 ZXEANQATSWBZBZ-KRWDZBQOSA-N 490.607 1.345 0 40 JDAB O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9532505 UQFRELYVFLAZCQ-UHFFFAOYSA-N 468.535 1.525 0 40 JDAB Cc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9576310 ZJWDTXVPBTWSII-LJQANCHMSA-N 465.959 1.818 0 40 JDAB CCN(C(=O)[C@H](C)n1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C)[C@@H]1CCS(=O)(=O)C1 9949303 WVPOGCTVEJUCMY-DLBZAZTESA-N 486.616 1.510 0 40 JDAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)N1CCN(C(=O)c2ccco2)CC1 12750105 LOCBTYLICMXZNV-UHFFFAOYSA-N 456.524 1.449 0 40 JDAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(F)c(F)c1 12870918 BAGGMRQGKHIEQM-GFCCVEGCSA-N 454.499 1.680 0 40 JDAB CCOC(=O)c1c(N/C=C2/C(=O)NC(=S)N(CCOC)C2=O)sc2c1CCC[S@@]2=O 13149328 MWHAEFOUZIMYFL-QDKVJEPWSA-N 471.582 1.164 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2C(=O)CCC2=O)cc1 18105565 XYAOWHPNERUHNM-UHFFFAOYSA-N 471.535 1.287 0 40 JDAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCOCC1 20416291 OEEHNXKCBQKBTA-UHFFFAOYSA-N 457.553 1.354 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 20518814 TZIYRSKDYRAYQK-KHTISZTLSA-N 496.951 1.843 0 40 JDAB CCCn1c(N)c(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c(=O)n(C)c1=O 22831184 LGUPIKUNZYBCRS-CYBMUJFWSA-N 489.577 1.857 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1cccc(F)c1 22919636 IZHISOYNVLKSPU-OAQYLSRUSA-N 480.606 1.340 0 40 JDAB COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(OC)c1 22935020 DZJHCAHTCZGPGV-UHFFFAOYSA-N 490.626 1.653 0 40 JDAB COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(CN3CCOCC3)cc2)ccc1OCC(N)=O 23995681 KYIVWGCQPMOAJR-VQHVLOKHSA-N 497.548 1.264 0 40 JDAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)SC[C@@H]2N1 31002221 AWUOMCBQKPBGTQ-DSDBGMCISA-N 478.640 1.857 0 40 JDAB CCCS(=O)(=O)NC1CCN(C(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)CC1 31600098 JMTYJMHXCFPCIJ-FQEVSTJZSA-N 469.604 1.779 0 40 JDAB COC(Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC 32896009 ZPGVXQZWRINVDK-UHFFFAOYSA-N 485.632 1.821 0 40 JDAB CCN(CC)C(=O)CN(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1 59501393 QXMWRSYGDGWUTQ-UHFFFAOYSA-N 464.569 1.508 0 40 JDAB COc1ccc(C2(CNC(=O)N3CCN(S(=O)(=O)N4CCN(C)CC4)CC3)CCCCC2)cc1 62591904 KNTZCBHERLHSCN-UHFFFAOYSA-N 493.674 1.717 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1 100697267 PJNWMGUBEMHKFI-ROUUACIJSA-N 453.495 1.934 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(-c2ccccc2Cl)n(-c2ccccc2)c1=S 104195356 LOTOICNGVBFNOO-KWLWEVDOSA-N 490.969 1.840 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 139148191 VSELGWQHICIQDX-OAHLLOKOSA-N 455.467 1.687 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)s1 224209420 UVYVUTPWQJPKSR-UHFFFAOYSA-N 488.569 1.717 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 408681821 ZNCKJFCUNSUSGI-UHFFFAOYSA-N 456.423 1.943 0 40 JDAB COc1cc([C@@H](CC(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)c2oc(C)cc(=O)c2O)ccc1O 604404599 FOKVDTPLRUZLPO-KGLIPLIRSA-N 484.465 1.541 0 40 JDAB biogenic CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(C3CCC3)C[C@H]21 1534613417 UAJDMKBNOYIXSB-VWPQPMDRSA-N 458.584 1.317 0 40 JDAB COc1ccc(OC)c(-n2c(O)c([C@@H]3OC(=O)c4c3ccc(OC)c4OC)c(=O)[nH]c2=O)c1 2144824 BUZVDZNKAJCUCN-QGZVFWFLSA-N 456.407 1.526 0 40 JDAB biogenic CN(C)c1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc5c(c4)OCO5)CO[C@H]23)cc1 4147936 JJQIFYRGPUOGHB-ZCLUNYJNSA-N 464.482 1.272 0 40 JDAB biogenic,in-vitro Cn1c(=O)c2c(nc(N3CCN(C(=S)NC4CCCC4)CC3)n2Cc2ccccc2)n(C)c1=O 8775343 ZWQRZYSOXDJZPV-UHFFFAOYSA-N 481.626 1.421 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1 8880340 RBSWRZHUVPTJAT-UHFFFAOYSA-N 465.503 1.395 0 40 JDAB Cc1cc(C)n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2n1 9125883 ACINFIUYDWARCD-UHFFFAOYSA-N 462.557 1.493 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O 9162781 VNEJXBDFNMLSJQ-UHFFFAOYSA-N 475.546 1.169 0 40 JDAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9172173 OUPWKEMXNASVDN-UHFFFAOYSA-N 473.507 1.289 0 40 JDAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9222807 MKICPTKEMZRJDZ-NRFANRHFSA-N 472.542 1.887 0 40 JDAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)N1CCCC1 9442845 ZGHYDGVPHZGTAV-CQSZACIVSA-N 452.558 1.861 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 9609379 XWEQCLLLZISFQZ-UHFFFAOYSA-N 465.597 1.976 0 40 JDAB Nc1c(C(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c(=O)[nH]c(=O)n1C1CC1 9713607 HSQOPZCCVXZJME-UHFFFAOYSA-N 463.317 1.976 0 40 JDAB Cc1cccc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cn12 9714978 ZMKQLHIFJYDKCI-UHFFFAOYSA-N 456.524 1.951 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 9829582 NLGCNBDOEZBNPB-QFIPXVFZSA-N 487.576 1.237 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1ccc(S(=O)(=O)N3CCCCC3)cn1)C2=O 10037811 ABAQVRUFIVSOQY-UHFFFAOYSA-N 495.627 1.880 0 40 JDAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 10246986 VWNNFTHTLPWSOY-AWEZNQCLSA-N 463.512 1.363 0 40 JDAB O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140244 OOQYYJQVLUFSQD-SFHVURJKSA-N 453.467 1.135 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4ccccc4)C3=O)CC2)cc1 12630914 UETXSLLMCPMIKS-UHFFFAOYSA-N 456.524 1.250 0 40 JDAB Cc1csc(CC(=O)N2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)n1 12690823 WFQCOCBTRVJHGS-UHFFFAOYSA-N 459.528 1.258 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1 13117906 UZATZYOZCXYBHH-UTKZUKDTSA-N 484.578 1.763 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC(C)(C)C)C(C)C)cc1 13503005 CYNMUCMXXLRECC-GHTZIAJQSA-N 483.631 1.920 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 14207242 WXKAUUMMQVMLLC-UHFFFAOYSA-N 474.830 1.995 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1=O 14241511 RTZGWRGDXAASJB-NPMXOYFQSA-N 481.534 1.346 0 40 JDAB Cc1nn2c(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)nnc2nc1O 15981478 CHIMAYCAPZDUDO-UHFFFAOYSA-N 477.572 1.829 0 40 JDAB COc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 19832582 AZBVOYZWQQDJLO-UHFFFAOYSA-N 460.556 1.065 0 40 JDAB COC(=O)c1nc2c(c(SC)nn2S(=O)(=O)c2ccc(C)cc2)c(N)c1C(=O)OC 19911518 ACECAXWJQXRVAO-UHFFFAOYSA-N 450.498 1.854 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@H](c2ccccc2)N2CCOCC2)c1 23056841 XSZHYYIOUNQSAW-OAQYLSRUSA-N 476.599 1.069 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccc(C)cc2)c(=O)[nH]c1=O 23078269 VTOFKMLZCTVKAK-UHFFFAOYSA-N 476.530 1.219 0 40 JDAB C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1[C@@H]1COc2ccccc2O1 23873402 RWSQFKPPYIFXIW-INIZCTEOSA-N 482.522 1.719 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)NCCc2cccc(Cl)c2)cc1 32747249 SOQPUZLKUMVACQ-CQSZACIVSA-N 481.958 1.867 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)Cc1ccccc1 35104081 CTGLJNWSGJLVRH-UHFFFAOYSA-N 459.568 1.918 0 40 JDAB C[C@H](C(=O)NCCc1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 35379976 NCSVYIROJNIIKL-QGZVFWFLSA-N 479.624 1.963 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318473 XYKOFNOFXBFVGT-JOCHJYFZSA-N 483.613 1.972 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1[C@@]1(C)NC(=O)NC1=O 58914824 OZOXMRQFZVRXIQ-JOCHJYFZSA-N 458.540 1.569 0 40 JDAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 100777846 ODSSGDXDVMWCPA-YYIAUSFCSA-N 484.594 1.293 0 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O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9257135 QARILBDQUXQEKU-GOSISDBHSA-N 473.551 1.869 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1 9491253 KNNFKFPQFBWPJX-IBGZPJMESA-N 458.540 1.819 0 40 JDAB COc1ccc(NC(=O)COC(=O)c2ccc(O)cc2)cc1S(=O)(=O)N1CCOCC1 9612399 VXZNCNLENDZYNV-UHFFFAOYSA-N 450.469 1.217 0 40 JDAB Cc1cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 10233464 VNWDYVMJZNZTGO-UHFFFAOYSA-N 498.952 1.796 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 12080664 OSZSXTPPTPLMKQ-QGZVFWFLSA-N 455.895 1.259 0 40 JDAB O=C(CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1)Nc1ccccc1Cl 12688954 MSQLXHJZZDDYFQ-UHFFFAOYSA-N 458.902 1.581 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2nc3nc(C)cc(C)n3n2)NC(=O)N[C@@H]1c1cccs1 12721722 WZKSILDMGPALST-OAHLLOKOSA-N 456.484 1.831 0 40 JDAB Cn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccccc21 12871578 CGYCMGILEHEFOA-UHFFFAOYSA-N 462.959 1.917 0 40 JDAB 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475.659 1.887 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1 8855213 QYYFBIMEISFVDH-QFIPXVFZSA-N 498.605 1.915 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccccc3Cl)n1N)C2=O 8982874 BZWZKNDKNDLNQC-UHFFFAOYSA-N 463.951 1.936 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCN1C(=O)c2ccccc2C1=O 9083600 CUAGZPQTUDWAKO-QLJPJBMISA-N 487.317 1.818 0 40 JDAB CCn1c(COC(=O)c2ccc(OCC(N)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9114522 WVYRRUNFWQXFOS-UHFFFAOYSA-N 460.512 1.528 0 40 JDAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc1N 9353347 ANOIKNRIHANCLI-UHFFFAOYSA-N 495.945 1.621 0 40 JDAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)ccc21 9548897 MEXOMPMKMYWAKZ-QHCPKHFHSA-N 485.562 1.659 0 40 JDAB O=C(CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9727750 BWJGHFFTLNPCMK-IBGZPJMESA-N 456.524 1.573 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCc2cccc(NS(C)(=O)=O)c2)c1 11360733 PNXDGVFWFUIXMW-UHFFFAOYSA-N 453.542 1.246 0 40 JDAB Cc1c(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)c(=O)n(-c2ccccc2)n1C 11703033 RWJRUHYXAUEEJM-UHFFFAOYSA-N 488.447 1.998 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3OC(F)F)CC2)cc1C(N)=O 12761103 WSLDNUXYGDVFEJ-UHFFFAOYSA-N 456.471 1.765 0 40 JDAB CCOC(=O)C1=C(CSc2nnc(-n3nc(C)cc3C)n2N)NC(=O)N[C@H]1c1ccc(OC)cc1 12922092 IBARZUUXEIZSFN-SFHVURJKSA-N 498.569 1.766 0 40 JDAB CSc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 12977815 CQLDCUDHPSZGHT-UHFFFAOYSA-N 478.596 1.342 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)CCC(=O)Nc1cccc(C(=O)N[C@H](C)C(=O)NCCC)c1 12979637 SAXROKQZIVITML-JKSUJKDBSA-N 461.563 1.081 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13062989 RTHYHGNXDJDICT-UHFFFAOYSA-N 466.563 1.878 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CC1 13128268 DMUJRYJKBXSIFF-UHFFFAOYSA-N 468.561 1.158 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC 13690976 ZULMHODCZLFLAZ-UHFFFAOYSA-N 482.536 1.985 0 40 JDAB COc1ccc([C@H]2N(C(=O)CN3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 19860609 NWMRQRBCBJDCBV-QHCPKHFHSA-N 459.568 1.868 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 20482764 NFUSCSHUORNTRB-LJQANCHMSA-N 483.568 1.548 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 22369061 CJOZOBVFJZKUNH-UHFFFAOYSA-N 460.508 1.919 0 40 JDAB COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c2cc1OC 24573532 GKGVBRQEXHZNTG-UHFFFAOYSA-N 496.520 1.656 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN(C)CC(=O)Nc2ccc(OC)cc2)C1=O 32753390 UOMMRIPYVJRIRM-HSZRJFAPSA-N 453.499 1.454 0 40 JDAB COc1ccc(NC(=O)N2CCN(c3nc(N4CCOCC4)nc(-n4ccnc4)n3)CC2)cc1Cl 35598025 QEUGWSIPJGDVSJ-UHFFFAOYSA-N 499.963 1.910 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccc3c(c2)OCO3)cc1C 36593219 SQKYLKPCFSFPJH-UZLBHIALSA-N 453.538 1.461 0 40 JDAB COc1cn(CC(=O)NCC2CCOCC2)c(CN2CCO[C@@H](c3ccccc3)C2)cc1=O 96117550 FIDXQXBIMAVWOJ-HSZRJFAPSA-N 455.555 1.973 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 101452030 IIMWOQANWNZMRW-VKDGWMQASA-N 467.909 1.934 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCCSc1ncn[nH]1 222718735 GJKWOXHTXNBTHI-UHFFFAOYSA-N 459.553 1.843 0 40 JDAB O=C(c1cccc(OCCN2CCOCC2)c1)N1C[C@H](O)[C@@H](N2CCc3ccccc3C2)C1 257234141 GSIWCZUWAMDHJG-DQEYMECFSA-N 451.567 1.641 0 40 JDAB O=C(O)COCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCc2ccccc2C1 257260457 LCXQWMXXGUVCES-YKBLPDKLSA-N 458.486 1.351 0 40 JDAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)CCN3C(=O)CCNC3=O)CC2)cn1 257331327 XSKDSLQFNUYJPR-LJQANCHMSA-N 456.547 1.350 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCN2CCOCC2)cc1 408618218 FBJRCWQMAKYYGQ-UHFFFAOYSA-N 475.611 1.767 0 40 JDAB COCCC(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578187 PIZIAGGDEQNCSA-XZOQPEGZSA-N 476.614 1.973 0 40 JDAB Cc1noc(C)c1C(=O)N1CC2(C1)[C@@H](C(=O)N1CCOCC1)c1ccccc1C(=O)N2C(C)C 1549174927 WRGXMYXFVULUJB-OAQYLSRUSA-N 466.538 1.993 0 40 JDAB CC(=O)N1CCC(CC(=O)N[C@H]2CC(=O)N(C(C)(C)C)C2)(N2Cc3ccccc3C2=O)CC1 1565524697 SWFFWXWMFZMOHL-IBGZPJMESA-N 454.571 1.929 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c(=O)n(C)c1=O 3365131 ORENTZWGSMCDGL-QGZVFWFLSA-N 498.923 1.607 0 40 JDAB CCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1 6528385 VDFYIFZBEILIAP-UHFFFAOYSA-N 454.556 1.031 0 40 JDAB Cn1c(SCC(=O)Nc2cccc(O)c2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 6552301 AVKUFZPTBDCXRO-UHFFFAOYSA-N 489.579 1.939 0 40 JDAB CCn1c(Cc2ccccc2)nnc1SCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 8824211 JBWRNJIJOGSUQD-UHFFFAOYSA-N 456.572 1.962 0 40 JDAB CCCCn1c(CN2C(=O)C(=O)N(C3CCCC3)C2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 9115334 VLGWGEQNPMSZIQ-UHFFFAOYSA-N 492.536 1.968 0 40 JDAB COc1ccc(OC)c(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)c1 9433980 ZVNSXYMNHKFIFK-GBXCKJPGSA-N 450.495 1.650 0 40 JDAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9466765 CKLXVXIHCHUQHV-UHFFFAOYSA-N 472.498 1.929 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 9502479 HIIOHDWSRYMXQQ-DEOSSOPVSA-N 484.578 1.518 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9576494 DLRGCSKEWJOVMI-HXUWFJFHSA-N 479.530 1.047 0 40 JDAB CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)cc2)CC1 11945140 MRFYJQGZLQWFOU-RUZDIDTESA-N 463.538 1.997 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 12071620 RKFALEKYPLLAHE-UHFFFAOYSA-N 498.540 1.461 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1 12714515 CNGWGENKCRGCAP-SFHVURJKSA-N 465.597 1.402 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)c(=O)[nH]c1=O 12870547 WXISJORPWNLQCG-IBGZPJMESA-N 469.586 1.999 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O 12971868 QEFWAQVDFFUTSI-RBZFPXEDSA-N 474.505 1.868 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O 13001876 UILXUHBMGHGMAS-UHFFFAOYSA-N 463.560 1.652 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 13108682 FAMLDKWUXAQPEV-UHFFFAOYSA-N 480.612 1.023 0 40 JDAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)cc1 13116016 RBMJXIDJLMKUJM-MWTRTKDXSA-N 476.599 1.754 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)CC1 13116934 WCTQXCNPMSOEQL-BVZFJXPGSA-N 469.586 1.832 0 40 JDAB COc1ccccc1-n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13164036 WLJRSDOSEIUJCP-UHFFFAOYSA-N 468.539 1.836 0 40 JDAB O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14360154 VMTGQRLVLQIWFM-UHFFFAOYSA-N 460.537 1.675 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 15958713 GDAJVUCTUJRBDJ-PNOLHXSVSA-N 476.533 1.444 0 40 JDAB biogenic NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968246 FOXOTUJWTVHLJC-XQNUDUSMSA-N 452.898 1.179 0 40 JDAB biogenic Cc1cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc2n1CCN1CCOCC1 22385905 NVPPJSZTNPDJCN-UHFFFAOYSA-N 456.934 1.492 0 40 JDAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(C(C)=O)CC2)c(OC)c1 22698531 XOULYUWZMJCLSO-UHFFFAOYSA-N 458.515 1.177 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)N2CCN(C)CC2)cc1 22996707 LVZOVAPXOLBDLJ-UHFFFAOYSA-N 488.566 1.763 0 40 JDAB COc1ccc(COC[C@@H](O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC 25562664 KWFRUKUXIOLTAT-KRWDZBQOSA-N 456.586 1.649 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1 25609045 WUCDDKKSRZPMTN-UZYOAWRESA-N 467.573 1.120 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)cc1 26287337 AYCPJJHAWUBZGO-UHFFFAOYSA-N 473.580 1.840 0 40 JDAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCC[C@@H]2C(=O)O)CC1 26771649 ZHNWWKVVMJLGMQ-JKSUJKDBSA-N 457.593 1.947 0 40 JDAB biogenic C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C 27365252 IHKYZFYUTZQNTO-HOTGVXAUSA-N 454.556 1.885 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)O2 30939925 IWRWAAYCJFTMGE-FQEVSTJZSA-N 459.524 1.633 0 40 JDAB COc1cc(OC)c(C2=CCN(C(=O)CNS(=O)(=O)c3cnn(C)c3)CC2)c(OC)c1 32913309 ZYEALNIKVBZUDN-UHFFFAOYSA-N 450.517 1.040 0 40 JDAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)NCCc3ccccc3)CC2=O)cc1OC 32957336 SFRGMRHLWPOCQE-HXUWFJFHSA-N 454.523 1.997 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)C1 67207259 TUNXFMOTZJDRTE-MRXNPFEDSA-N 499.545 1.803 0 40 JDAB O=C(/C=C/c1ccc2c(c1)OCO2)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224429820 FKELLFSCYDWQFN-KRXBUXKQSA-N 460.508 1.645 0 40 JDAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 225683640 GLONFTNWTJGKCR-UHFFFAOYSA-N 459.575 1.862 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1 408559491 MGBLWUGIKZSBSQ-MRXNPFEDSA-N 469.560 1.405 0 40 JDAB Cn1c(O)c(C(c2ccc(C(=O)O)cc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409101529 YSTPPPFQOLJMQW-UHFFFAOYSA-N 476.536 1.510 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 409388316 CZKYETXRQCWZQX-INIZCTEOSA-N 491.566 1.444 0 40 JDAB COc1cnc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)nc1 1565555822 QDKBBDPUSKZHMQ-PXDATVDWSA-N 459.506 1.918 0 40 JDAB C[C@@](O)(CNC(=O)Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1)c1ccc(F)cc1 1660585585 ODMLARKRBPJFBN-JOCHJYFZSA-N 457.462 1.735 0 40 JDAB CCn1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c2ccc(C)nc21 3309670 FFUYDVGVMZTDHY-UHFFFAOYSA-N 456.524 1.998 0 40 JDAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(Cl)cc1 8767345 WYEQTOCFACZKOK-MDMHHNQBSA-N 457.863 1.375 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 9582473 DIDBFQUVPOWKKC-UHFFFAOYSA-N 465.553 1.494 0 40 JDAB COc1ccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CS(=O)(=O)C3)cc1 10250492 JPSKBQBHFMCSEN-UHFFFAOYSA-N 454.508 1.873 0 40 JDAB CCn1c(-c2ccccc2)cn2c3c(=O)n(C[C@H](COC(C)=O)OC(C)=O)c(=O)n(C)c3nc12 12523796 SZQMKQVSHOJICD-QGZVFWFLSA-N 467.482 1.331 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 12637123 ACJCOSKNUHJDFF-UHFFFAOYSA-N 466.313 1.787 0 40 JDAB CCN(C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13073509 ONJFRAWHFNFZQR-UHFFFAOYSA-N 499.593 1.864 0 40 JDAB COc1ccc(OCCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1 13371929 XXYLNMJBMJCGNV-PMACEKPBSA-N 457.545 1.751 0 40 JDAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 14129206 YYBNJDRHIFQJAP-MRXNPFEDSA-N 495.561 1.225 0 40 JDAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2csc(S(N)(=O)=O)c2)cc1 15525392 MCDSCCIJTNKTBF-ZZEZOPTASA-N 451.551 1.900 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15958443 SJIZLSKWOMRBFP-ROSKJNRBSA-N 455.898 1.650 0 40 JDAB C[C@H](OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C(N)=O 18461522 KZRMHEGEIVRMLB-PNNIXEKUSA-N 489.594 1.895 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1 19867471 IZWFGYLCIQDHIF-UHFFFAOYSA-N 484.575 1.862 0 40 JDAB C[C@@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1=O 23731685 XCFQVHXSWUQVEZ-SFHVURJKSA-N 476.477 1.570 0 40 JDAB CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1 32913616 BBOPVQPBFFWSFB-SFHVURJKSA-N 457.618 1.280 0 40 JDAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H]3CCCO3)nnc12 33292165 ZNZMUVIIMPJIAN-HZPDHXFCSA-N 486.598 1.736 0 40 JDAB Cc1cccc(N(CCC(N)=O)CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1 58369957 FQJAVTBVWCCIND-XMMPIXPASA-N 451.527 1.651 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1 100889274 VOYAGSQEXMHKKC-PMACEKPBSA-N 452.555 1.673 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224030653 YMAQSZNAVQWIOT-OAHLLOKOSA-N 459.524 1.393 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F 224321069 QMFZWOJSOWVLLM-UHFFFAOYSA-N 458.533 1.976 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)CC3(CC(=O)O)CCCC3)CC2)C[C@@H]1n1ccc(N)nc1=O 257215482 CQHBDMLJEXBRCY-KKSFZXQISA-N 462.547 1.324 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)OC 408588374 BKOUZCXNKDLQBS-NYYWCZLTSA-N 457.233 1.377 0 40 JDAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1C(=O)C(Cl)(Cl)Cl 575425940 JLDDQKPMLYIKPU-ZJUUUORDSA-N 478.759 1.324 0 40 JDAB Cn1c(C(=O)N2CCC3(CC2)O[C@H](C(=O)N2CCOCC2)Cn2ccnc23)cc2ccccc21 2055793517 NMSJPYRHHKLGNO-NRFANRHFSA-N 463.538 1.764 0 40 JDAB CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)C2=O)cc1 2662408 DBPQAKPIQAKBIF-OAQYLSRUSA-N 455.536 1.836 0 40 JDAB CN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O 8643654 NKNILSPOQBNAEF-IZZBFERCSA-N 450.894 1.747 0 40 JDAB biogenic,in-vitro CC(C)CN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@@H]1CCS(=O)(=O)C1 8900538 DNXCJDKDRNBFKI-JLTOFOAXSA-N 453.586 1.503 0 40 JDAB CCCc1nnc(S)n1CC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1 8924918 ANRCIFKCMXOEBL-UHFFFAOYSA-N 453.590 1.451 0 40 JDAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@H]1CC(=O)N(CCc2ccccc2)C1 9054097 PFOBVZKPICNSBX-SFHVURJKSA-N 475.542 1.876 0 40 JDAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1 9525871 RUIOKBIPUSYDCL-GOSISDBHSA-N 467.478 1.929 0 40 JDAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9635124 UPFWFRPECGWMGT-UHFFFAOYSA-N 476.580 1.929 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccccc2)CC1 9764153 JVOMRRZOSGKIAR-QFIPXVFZSA-N 457.552 1.606 0 40 JDAB O=C(CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)NC1CC1 12553850 AYNBPCBBSSQEKL-UHFFFAOYSA-N 476.986 1.859 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](c1ccco1)N1CCCC1 12681092 YYTHXWAKJUZVPU-LJQANCHMSA-N 463.556 1.876 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)NCc1ccccc1 12747102 FGSDAHZUPKSYGE-UHFFFAOYSA-N 468.938 1.811 0 40 JDAB COCCNC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 12806622 ZNVOGSSQPJGZHH-JOCHJYFZSA-N 463.534 1.895 0 40 JDAB CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1 12985766 HTCLTFHNUPWSMV-QHCPKHFHSA-N 487.534 1.468 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O 13042115 ORJYPQHXFOGNPL-QHCPKHFHSA-N 470.530 1.129 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)c1 15884100 DWRNQTPMXLDEEM-UHFFFAOYSA-N 481.538 1.739 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 16009732 POBTUOSSPLAQCR-XITLKHQFSA-N 470.888 1.584 0 40 JDAB COc1ccc(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 18020820 UKHFBCFPOUAAIT-UHFFFAOYSA-N 479.530 1.495 0 40 JDAB Cc1cc(C)n2c(SCC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(F)cc3)nnc2n1 19819744 NLGASFIIWONYLK-INIZCTEOSA-N 471.518 1.328 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)C2)cn1 20045178 WQFQGXNYNKSQHD-SFHVURJKSA-N 466.007 1.819 0 40 JDAB COc1cc2ncn(CC(=O)NCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC 20744602 POSUPYWWWZHILW-UHFFFAOYSA-N 493.564 1.311 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)[C@@H]1CCS(=O)(=O)C1 24923518 LCAQRPZXUZJCSK-CHWSQXEVSA-N 475.614 1.594 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@H]4CC(=O)N(C5CC5)C4=O)CC3)cc21 25059144 ZDFSPLQDEZSVJK-IBGZPJMESA-N 456.474 1.271 0 40 JDAB CC(C)C[C@@H](CNC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1 26304040 MZEAGNSHLWCMQI-FQEVSTJZSA-N 468.620 1.254 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(CC(=O)NC[C@H]3COc4ccccc4O3)CC2)c1C 32759505 ZBCIUDAHTGFJJU-FQEVSTJZSA-N 452.555 1.816 0 40 JDAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 36442626 DRDZUVURMYYPPZ-UHFFFAOYSA-N 462.597 1.929 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCN(c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)CC1 56937573 KJPJXXNTNXHZQI-QGZVFWFLSA-N 486.591 1.518 0 40 JDAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCNS(=O)(=O)c4ccccc4)c3)cc21 95945771 HZEQMTKNGRERDA-UHFFFAOYSA-N 451.508 1.637 0 40 JDAB COc1ccc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)c(OC)c1OC 96114495 HUKIIWCGNWFFTI-UHFFFAOYSA-N 462.407 1.195 0 40 JDAB biogenic CCCCn1c(N)c(N(CC(C)C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(=O)[nH]c1=O 101835644 WMWJVZWAKNXFDZ-HOTGVXAUSA-N 459.547 1.249 0 40 JDAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224086680 GQITXUGCHJTNCM-KRWDZBQOSA-N 457.552 1.817 0 40 JDAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCOCC2)c1 224753766 UHMMSXSJMSFBLY-SFHVURJKSA-N 461.584 1.998 0 40 JDAB Cc1cn([C@H]2CN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@H](O)C[C@]2(C)O)c(O)nc1=O 257295412 QYFBRWWVKRDTNQ-UVQUFPMPSA-N 475.933 1.305 0 40 JDAB CS(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1 260731294 DVBGEVAQHCDZKG-UGKGYDQZSA-N 471.579 1.811 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)CC1 585284299 WQAIACJYVVXWNC-VWLOTQADSA-N 477.602 1.561 0 40 JDAB C/C(=C/CO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)(C)C[C@@H](O)C[C@]12C 1549184502 XBWNIQFQKJRWAM-HYOLLPRYSA-N 470.603 1.025 0 40 JDAB COC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 919621 MDKFLYBKNPLYHN-UHFFFAOYSA-N 474.491 1.269 0 40 JDAB COC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 5028479 HOAXIMHIEYHJHL-ZCNNSNEGSA-N 479.574 1.509 0 40 JDAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 8981706 AXBMTUZOPNMCMV-INIZCTEOSA-N 460.531 1.896 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c(=O)[nH]c1=O 9486990 PTWFLBGEUHXSTE-OAHLLOKOSA-N 477.587 1.616 0 40 JDAB O=C(CNC(=O)C(=O)NCc1cccs1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9595468 IAAINBHWNNVQTK-UHFFFAOYSA-N 470.473 1.975 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)C[C@@H](C)O1 12561188 ILEUEIXVCJROOY-OKILXGFUSA-N 453.542 1.384 0 40 JDAB COc1cc2ncn(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)c2cc1OC 12584823 FONIUBUFNMHLLW-UHFFFAOYSA-N 472.523 1.837 0 40 JDAB COc1ccccc1COC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12633011 OFEYCNLGROHJHR-IBGZPJMESA-N 478.567 1.350 0 40 JDAB Cc1csc(CC(=O)N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n1 12690817 SIIZZUGZKCHHHL-UHFFFAOYSA-N 491.639 1.561 0 40 JDAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)no1 12848081 BKHZOUVVJWALIJ-ZNMIVQPWSA-N 451.501 1.965 0 40 JDAB O=c1c2ccccc2nnn1CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 13121221 PGUNSQLLVAFFKG-UHFFFAOYSA-N 459.509 1.703 0 40 JDAB COc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13151037 CAADTECDIMOHBD-QGZVFWFLSA-N 461.540 1.302 0 40 JDAB Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3S(=O)(=O)c3ccc(F)cc3)CC2)c1 13371560 GZYHKGGCOHMFQC-SFTDATJTSA-N 452.573 1.896 0 40 JDAB COc1cc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc(OC)c1 15075967 RXGCSPVKBRCOPH-UHFFFAOYSA-N 473.507 1.819 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1 15097462 XWLUPEJFFSSSGR-UHFFFAOYSA-N 463.556 1.781 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1 15905490 BPQLHNFWBGIOHV-OETAKHSWSA-N 498.561 1.892 0 40 JDAB CC1(C)N=C(O)N(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1=O 15931785 TZUUSTJIOSLFBR-UHFFFAOYSA-N 463.343 1.361 0 40 JDAB NC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)cc1 17155865 OWKTVNTWNPGFJB-UHFFFAOYSA-N 471.514 1.661 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 20245331 HPIJXNBAOYDYOU-UHFFFAOYSA-N 467.475 1.650 0 40 JDAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCN2CCOCC2)cc1Cl 20312374 CUOWDSVLNIWUAO-UHFFFAOYSA-N 486.960 1.738 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1C 20802939 NOVMRQOMPPCRRR-XMMPIXPASA-N 477.609 1.777 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)c1C 22789597 AMHMPZCHVHHCDG-JOCHJYFZSA-N 490.670 1.818 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2)cc1 22829623 VHMZFEJPDOVLTI-UHFFFAOYSA-N 460.600 1.644 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 22912732 FNYHTZLDXMQVFF-HHHXNRCGSA-N 491.592 1.714 0 40 JDAB O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1 22921285 BNKSRIUUBLAFMB-QFIPXVFZSA-N 475.611 1.265 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 32808735 LAFFMMUAYDCATE-UHFFFAOYSA-N 489.619 1.862 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(COc2ccccc2)n(-c2ccccc2)c1=S 35590892 KNGDDQDQHVREQM-SSXICUSMSA-N 486.550 1.098 0 40 JDAB COCCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1C 40149772 VXDQHZXECZMYKZ-HSZRJFAPSA-N 489.594 1.751 0 40 JDAB COc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)n2)c(F)c1 44901761 PQJYNPCXWHMPOF-HNNXBMFYSA-N 451.520 1.730 0 40 JDAB Cc1nnsc1C(=O)NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21 56965560 BPQBWZFMLRTFIO-UHFFFAOYSA-N 463.571 1.738 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2c(F)ccc(S(N)(=O)=O)c2F)CC1 58173828 GNUZDYTVRQFCJL-UHFFFAOYSA-N 466.510 1.626 0 40 JDAB COc1cc(-c2nc3s/c(=C/c4ccc(OCC(N)=O)cc4)c(=O)n3n2)cc(OC)c1OC 95951223 GBZMCNDLJFZYAI-CAOOACKPSA-N 468.491 1.256 0 40 JDAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C(=O)NC4(CCCC4)C3=O)C2=O)cc1 96551192 LIRGLQJBOXAXJC-FOWTUZBSSA-N 472.523 1.712 0 40 JDAB COCCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(S(C)(=O)=O)ccc21 101042137 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COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6904979 FGFHMHLJWINIOG-QGZVFWFLSA-N 489.579 1.738 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 8707205 GJBLYIRMXIFIHM-JOCHJYFZSA-N 456.524 1.508 0 40 JDAB CSCC[C@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 9539650 XLMCATAIWGURAV-LJQANCHMSA-N 490.607 1.346 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9575846 YCHGAQXBYPRQPN-TZIWHRDSSA-N 491.591 1.064 0 40 JDAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9713755 HYRXRIJELHAEEI-UHFFFAOYSA-N 484.538 1.863 0 40 JDAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)N1CCCC1 12797702 QFKWOLSJHHOTKD-HNNXBMFYSA-N 452.529 1.413 0 40 JDAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12850224 PSSLGGCGYDZUHZ-UHFFFAOYSA-N 470.551 1.837 0 40 JDAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12863071 RLVCFRBPRGKHLF-UHFFFAOYSA-N 461.540 1.817 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 12880354 SOWBFGVSBBAIEM-HNAYVOBHSA-N 459.524 1.817 0 40 JDAB CC(C)(C)NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)CC1 12926659 GNZCFMPCNPJNFU-QFIPXVFZSA-N 463.966 1.166 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)cc1 13513651 UYMDYKBQZIKMIB-LJQANCHMSA-N 479.624 1.697 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 13688325 LMVPJPCAJKFLGZ-HNNXBMFYSA-N 497.570 1.658 0 40 JDAB Cn1c(=O)c2ccccc2n2c(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nnc12 15102360 WBEAFKLKSMIJML-UHFFFAOYSA-N 470.530 1.617 0 40 JDAB Cc1cc(NC(=O)CSc2nc(N)cc(N)n2)ccc1NC(=O)CSc1nc(N)cc(N)n1 19957139 HMWULCCNOBRAIP-UHFFFAOYSA-N 486.587 1.365 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1 22271772 PMRGAXWDDVMLRT-QFIPXVFZSA-N 461.584 1.423 0 40 JDAB O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 22524412 OVEUYYHKISFCCO-UHFFFAOYSA-N 464.415 1.984 0 40 JDAB COCCCN(C(=O)c1cn(Cc2ccccc2)nn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 25143006 AQXGQLIFOCSSDJ-UHFFFAOYSA-N 489.536 1.490 0 40 JDAB CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555715 UKQGYALGEHEUJA-UHFFFAOYSA-N 486.550 1.707 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1 29594037 ABVLITUAWWEINV-UHFFFAOYSA-N 473.551 1.996 0 40 JDAB COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1N1CCCC1=O 30855521 WXIGLTVPSAEIPM-UHFFFAOYSA-N 479.580 1.824 0 40 JDAB CN(C(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)[C@@H]1CCCc2ccccc21 32557147 RHMDFXWRDRYKHP-CQSZACIVSA-N 460.332 1.732 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CC(=O)OCc3ccccc3)CC1)n2Cc1ccccc1 35997744 RDKIEVGPUXKOMP-UHFFFAOYSA-N 488.548 1.337 0 40 JDAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4cc(OC)cc(OC)c4)cnc32)c1 40478145 OKMNONJIJTXROD-UHFFFAOYSA-N 450.455 1.701 0 40 JDAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3cccs3)nc12 48988945 VQUPWIIDNOMIFO-HNNXBMFYSA-N 482.566 1.494 0 40 JDAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945334 HAEYCBKROKFATL-NRFANRHFSA-N 467.570 1.388 0 40 JDAB Cc1cc(C)nc(N/C(N)=c2\c(=O)oc3ccccc3\c2=C2/C(=O)Oc3ccccc3C2=O)n1 101269357 SXADAZXLTQOJIO-LWOGSDDFSA-N 454.442 1.289 0 40 JDAB Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C 103067441 CUDKYSJRZGTRTH-IRXDYDNUSA-N 454.483 1.141 0 40 JDAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 222721814 UIRKDMPJRDQEPL-UHFFFAOYSA-N 483.612 1.547 0 40 JDAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCN3CCOCC3)CC2=O)cc1)Nc1ccc(F)cc1 408577671 IXNQPPDVFMLKEQ-SFHVURJKSA-N 484.528 1.645 0 40 JDAB CN1CCN(CC(=O)N2CCC(CO)CC2)CCOc2ccccc2Oc2ncccc2C1=O 643575102 GDGPFERMHGYIBH-UHFFFAOYSA-N 468.554 1.871 0 40 JDAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c1c(=O)n(C)c(=O)n2C 6162142 YCUHUXOGLHTZFP-UHFFFAOYSA-N 459.528 1.736 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 8707203 GJBLYIRMXIFIHM-QFIPXVFZSA-N 456.524 1.508 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2 8771130 IKCZIZKTCRLEAY-MRXNPFEDSA-N 469.585 1.842 0 40 JDAB COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 8774835 PRUNKURVWRUDFZ-ONNFQVAWSA-N 490.534 1.920 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N(C)CC(=O)O)CC2)cc1 8918242 AZQHUAVFNCVDDR-IBGZPJMESA-N 467.588 1.470 0 40 JDAB biogenic O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NCc1ccc2c(c1)OCO2 9336919 CNYKUYVTHISGRH-UHFFFAOYSA-N 491.547 1.986 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9376150 ULXHECVKNXVNQW-HXUWFJFHSA-N 478.592 1.537 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nnc2ccccc21 9417737 RBEMLCGBYUQMOY-UHFFFAOYSA-N 459.528 1.878 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(C)c(Br)c3)[C@@H]2SC1 9431570 PUCMYBMTUFAQTM-GUYCJALGSA-N 469.313 1.673 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2Cc2ccccc2)c(N)n(Cc2ccccc2)c1=O 9602803 IYFQXFBMQRRJLY-UHFFFAOYSA-N 477.550 1.670 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1-c1ccccc1 9632354 WJCPDBYMNKRNJK-UHFFFAOYSA-N 474.568 1.722 0 40 JDAB CCOc1ccc(NC(SCC(=O)NC[C@@H]2CCCO2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974234 DUNXXBVZNATLOG-INIZCTEOSA-N 476.555 1.788 0 40 JDAB Cn1nc(CC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2c1=O 12676736 PQMMAISSGSWVDM-UHFFFAOYSA-N 458.515 1.538 0 40 JDAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCOCC1 12686055 WUMYDNGHUSYQBL-UHFFFAOYSA-N 483.568 1.219 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 12746584 XJFVITPLUPJXSL-DNVCBOLYSA-N 468.547 1.645 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)c(=O)[nH]c1=O 12940051 UCAWIFXMKQDURN-QHCPKHFHSA-N 470.530 1.129 0 40 JDAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1 22609628 QPMGOZGCDVLLTL-JOCHJYFZSA-N 479.581 1.169 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](c1cccs1)N1CCN(C)CC1 22931484 BAATVABLENEJHP-OAQYLSRUSA-N 492.667 1.796 0 40 JDAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2=O)c1 23880913 JJIBADDWPGGLMZ-QFIPXVFZSA-N 474.539 1.660 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(C(=O)NC2CCCCC2)CC1 30589244 RLICHXRVIVZFRZ-UHFFFAOYSA-N 481.619 1.544 0 40 JDAB COc1ccc([C@@H]2CC(=O)c3cnc4nc(N5CCC(C(N)=O)CC5)[nH]c(=O)c4c3C2)c(OC)c1 30903360 WPBMHKFBAAXQHT-AWEZNQCLSA-N 477.521 1.950 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c3)C2=O)o1 33507628 LAEMJJWESKYYLE-BNDQCTAISA-N 459.367 1.919 0 40 JDAB COC(=O)[C@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 35653244 KWNIVSQDHXVNAL-CCJOIDDDSA-N 478.665 1.043 0 40 JDAB CC1=NN(CCN2CCN(c3cccc(Cl)c3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 57176047 SROJAVQKSSQQNI-UHFFFAOYSA-N 470.965 1.105 0 40 JDAB CCCCn1c(N)c(N(CCOC)Cn2nc(-c3ccncc3)n(CC)c2=S)c(=O)[nH]c1=O 58162849 FEPOCDFUJZSDAX-UHFFFAOYSA-N 474.591 1.839 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 95958418 YBIXQOILHAKOIT-VWLOTQADSA-N 464.522 1.893 0 40 JDAB COc1ccc(-c2noc(CN3CCN(CCOc4ccc(S(N)(=O)=O)cc4)CC3)n2)cc1 96742745 RWKRXFXIFOJJPZ-UHFFFAOYSA-N 473.555 1.589 0 40 JDAB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@]23CCCCCC[C@@]12[C@@H](C(=O)OC)C(O)=C3C(=O)OC 103110565 LHNNGXJHBIKRPZ-MTUCROJZSA-N 452.456 1.889 0 40 JDAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 103129083 GMGCGKXUMMTMDF-VHXPQNKSSA-N 464.503 1.580 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(COc2ccccc2Cl)n(C(C)C)c1=S 104195397 AWTOOBSHBPSCSV-DBDQLMEASA-N 486.978 1.344 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 169616400 LQUOFIYDQCWQOO-ZTENYAIWSA-N 450.241 1.714 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 225193661 UBFKXSIBCKDSND-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225429875 GCPHSEZLZQXUOF-INIZCTEOSA-N 450.536 1.602 0 40 JDAB C[C@]1(C(=O)N2CCOCC2)CN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)CCO1 257274051 NJIYAEQLHXPOCF-JOCHJYFZSA-N 462.547 1.761 0 40 JDAB Cc1nc(C)n(CCC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n1 585283726 HAPKZMYXXLBIEW-DEOSSOPVSA-N 489.548 1.350 0 40 JDAB Cc1c(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)oc2ccccc12 2037977817 LUCWNSUVTJBYKJ-BXIUTXANSA-N 455.467 1.894 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1 1367841 ZLOJTVBWGQXWOX-UHFFFAOYSA-N 455.533 1.223 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1 4574430 CNEDVJAJUANQSQ-UHFFFAOYSA-N 462.572 1.762 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccccc2)C1 8611610 XHHJPGFRWPSTFE-IBGZPJMESA-N 456.568 1.308 0 40 JDAB CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 8690433 VVEBVGLNPDSKSV-UHFFFAOYSA-N 463.512 1.605 0 40 JDAB COc1ccc(CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 9126502 NVNNMLZAHSUHBJ-MRXNPFEDSA-N 469.947 1.586 0 40 JDAB COc1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCOCC1 9585324 HXCXVBOEBZMDBT-UHFFFAOYSA-N 485.613 1.873 0 40 JDAB Cc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 11758056 LCDCVYHIZHKXSZ-UHFFFAOYSA-N 455.418 1.965 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1C 12622023 HLXIMHXPDGBKJZ-QRWLVFNGSA-N 486.974 1.859 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1C 12993151 MGIQDMSXDDQLCT-PBHICJAKSA-N 465.528 1.210 0 40 JDAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13146173 AMFGMWCQASLGDX-UHFFFAOYSA-N 463.575 1.991 0 40 JDAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CCC(=O)O)C(=O)O)CC1 15959277 LSNUOLLEUCBRTQ-IOTAOYMUSA-N 485.578 1.893 0 40 JDAB biogenic CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(F)cc1 18108567 DHXOLPBRRYOVNP-UHFFFAOYSA-N 483.587 1.937 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccccc1 19899535 ZITHJOUPPHLFMP-VXKWHMMOSA-N 464.522 1.939 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnc(C(F)(F)F)n2C)c(N)n(Cc2ccccc2)c1=O 22049099 JYXRLHVVSZDSSS-UHFFFAOYSA-N 468.461 1.783 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1 22186601 LZLXSNKFNJEXSS-UHFFFAOYSA-N 457.585 1.960 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(NC(=O)c2ccccc2)cc1 22926810 CQDMBLLFKJZIST-UHFFFAOYSA-N 450.539 1.598 0 40 JDAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1CCc1ccccc1 23872999 YLAKFQLXEQRXLH-HXUWFJFHSA-N 485.562 1.134 0 40 JDAB C[C@@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)oc2=S)C[C@@H](C)O1 25287129 OGXAQFOIDKHJIX-HUUCEWRRSA-N 454.574 1.960 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C[C@@H](O)COc2ccccc2F)CC1 25764072 HKQMMKOBTGFREB-MRXNPFEDSA-N 452.504 1.343 0 40 JDAB C[C@@H](Sc1nc2ccsc2c(=O)n1C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 26111935 MJRMNKSOVSMMAH-LLVKDONJSA-N 452.583 1.482 0 40 JDAB CCOc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2sc(=O)[nH]c2C)CC1 32927309 XARNEIGSPSKIHQ-AWEZNQCLSA-N 454.574 1.477 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccccc4)c(=O)c3s2)C1 33141250 RLSNRSPRGBFTBQ-INIZCTEOSA-N 454.556 1.522 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1 35343736 BKLFVLAVOGWXSX-OAHLLOKOSA-N 489.436 1.095 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 36398786 LGVAVASKPITUSK-HOCLYGCPSA-N 460.560 1.488 0 40 JDAB CCN(CC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)Cc1nc2ccccc2c(=O)[nH]1 58160493 KXUSCUIDCFKZBD-UHFFFAOYSA-N 452.467 1.957 0 40 JDAB CCCN1CCc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc(O)c2C1 67291710 AALVANCLUMFEOB-UHFFFAOYSA-N 465.601 1.049 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)Nc3ccc(C)cc3C)CC2)cc1 89614104 DMCKMYPRBYEMFV-UHFFFAOYSA-N 460.556 1.967 0 40 JDAB CCN(CC(=O)Nc1cc(S(=O)(=O)NC)ccc1C)S(=O)(=O)c1cc(F)ccc1OC 226070065 RQVPIGUATZLSKR-UHFFFAOYSA-N 473.548 1.700 0 40 JDAB Cc1nc2ncnn2c(O)c1CCC(=O)N(C)C[C@]1(O)CCCN(c2ccnc3ccncc23)C1 257284978 PFDGFYVUBXFXNN-XMMPIXPASA-N 476.541 1.504 0 40 JDAB CCOC(=O)[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)O[C@H]1C(=O)OCC 2299610 WMTMXUWRLUWLAX-FZKQIMNGSA-N 450.419 1.721 0 40 JDAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)CSc3nnc4n(N)cnn34)s2)cc1 3667205 GMEQFEVAHPEXHX-UHFFFAOYSA-N 476.573 1.261 0 40 JDAB CN(CC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)C1=NS(=O)(=O)c2ccccc21 8704894 LJAOWGHTWLAGTN-HXUWFJFHSA-N 482.562 1.874 0 40 JDAB O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9284423 PKJZFQMTRLBDKP-IBGZPJMESA-N 489.575 1.566 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc1 9346703 HHJIEXZYAMJYAY-UHFFFAOYSA-N 450.498 1.643 0 40 JDAB CCn1c(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9477348 KZWLAIPCZBIOMI-UHFFFAOYSA-N 493.611 1.301 0 40 JDAB CC[C@H]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)cc2C1 9514526 NILXWCKBPTZSDD-AWEZNQCLSA-N 464.613 1.847 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)NC(C)(C)C)o2)cc1 9518657 KNYTYKZBCCFDJH-UHFFFAOYSA-N 455.562 1.257 0 40 JDAB COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2c(C)cccc2C)c1=O 9938709 RWWXSHBIUVTNPJ-UHFFFAOYSA-N 459.462 1.985 0 40 JDAB CC(C)c1ccc(OCC(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 12164481 QTIAVBLRZYOCHE-UHFFFAOYSA-N 461.588 1.637 0 40 JDAB Cc1nc(N(C)CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c2c3c(sc2n1)CCC3 12622994 SFSXVNUQHKUFTQ-UHFFFAOYSA-N 458.632 1.984 0 40 JDAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)Oc2ccccc21 13677236 RPNHEHAYEVYOLM-SFHVURJKSA-N 462.480 1.816 0 40 JDAB Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 13723553 HOXCCUZRJFPHNC-UHFFFAOYSA-N 487.581 1.146 0 40 JDAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14245666 ZNOVELNBMZXBHK-JOCHJYFZSA-N 468.579 1.602 0 40 JDAB COc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1 16960246 IQRZFVJMYKRHDD-UHFFFAOYSA-N 455.536 1.677 0 40 JDAB CCOc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1 19943732 WZUNHVXTVFDTRH-UHFFFAOYSA-N 465.547 1.868 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 20031010 VMWWGUCOZQBMBK-UHFFFAOYSA-N 453.586 1.572 0 40 JDAB COCCn1c(S)nc2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O 20645569 BSEYKKTYFFAXHR-UHFFFAOYSA-N 473.599 1.278 0 40 JDAB Cc1ccccc1Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)cn23)n(C)c1=O 22406100 HXUSRBMTJOKELQ-UHFFFAOYSA-N 450.543 1.537 0 40 JDAB COCCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851465 PXQNRMHOISOLQA-OAQYLSRUSA-N 486.544 1.687 0 40 JDAB COc1cccc([C@H](NS(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)c2nccn2C)c1 24709464 ZIZRVERXBFPDJA-FQEVSTJZSA-N 496.586 1.897 0 40 JDAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25040020 VSTFNHKSBNAHSG-UHFFFAOYSA-N 483.373 1.633 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cn1 25784860 SSMSHDPWFIFEHI-LLVKDONJSA-N 451.863 1.719 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 36443505 YSWWQHGROVSGGM-INIZCTEOSA-N 489.623 1.874 0 40 JDAB O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O 40154509 PSGFUHNBJUMIBR-UHFFFAOYSA-N 469.519 1.647 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286114 CHKPBYPQGVGZJD-SFHVURJKSA-N 452.458 1.910 0 40 JDAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1 108879464 NDCSOKZLNBLLAZ-FVCZOJIISA-N 455.511 1.733 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222602460 KUIMBFVVUQAXIX-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(C)C)C(N)=O 245380434 ZDUPPWYQCQVNJD-NLWGTHIKSA-N 474.558 1.471 0 40 JDAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408656197 IOXICPMMLQZCOH-LRGYGIHKSA-N 454.479 1.788 0 40 JDAB CCCS(=O)(=O)N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O 514289702 YUKZRFPSVMYOKD-OKZBNKHCSA-N 451.511 1.285 0 40 JDAB biogenic,in-vitro O=C(CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NC[C@H](O)CO 643575950 RKOXNQZTWPBEJN-DEOSSOPVSA-N 483.609 1.770 0 40 JDAB COc1cnc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)nc1 1565555820 QDKBBDPUSKZHMQ-BWKNWUBXSA-N 459.506 1.918 0 40 JDAB O=C(c1ccnc(C(F)(F)F)c1)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12 2055714555 HEWOJNGRRPODCS-INIZCTEOSA-N 479.459 1.686 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 3406298 HSFVSRQYHWJGLC-QHCPKHFHSA-N 485.518 1.850 0 40 JDAB CCCCn1c(CCC(=O)N2CCNC(=O)C2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 8725224 GZGOAMXJQVOVPS-UHFFFAOYSA-N 461.588 1.512 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)C1=O 8744898 JNHDSPWMWYJHDY-QFIPXVFZSA-N 472.523 1.638 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)CC1 9048319 FERYKIFEWJCJGC-OAQYLSRUSA-N 474.583 1.699 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9128320 AWJHPEJXXXHOQG-BQHRQADXSA-N 494.573 1.525 0 40 JDAB CCN1CCN(c2ccc(NC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 9336866 NMFHUYFUKYPMGT-UHFFFAOYSA-N 474.583 1.907 0 40 JDAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn3C2CC2)CC1 9422142 RXMZQMAENKOCMY-OAHLLOKOSA-N 476.574 1.534 0 40 JDAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9468040 BSSXEVMMQKWFQO-UHFFFAOYSA-N 499.549 1.977 0 40 JDAB O=C(CCNS(=O)(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9593655 IZILYZCBYCWUHD-UHFFFAOYSA-N 497.664 1.828 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9614072 VHLQLWJPEAMXPM-QFIPXVFZSA-N 485.562 1.596 0 40 JDAB COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1 9661793 NLSHUPCKJKZWDN-UHFFFAOYSA-N 462.524 1.701 0 40 JDAB COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 9974848 RPHXBVOPPUTUES-NXNFSMPISA-N 454.428 1.157 0 40 JDAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1cc(C)ccc1C 9974860 HLGSHDLKGYMREZ-MNVIUDHYSA-N 451.472 1.338 0 40 JDAB COc1ccc(OC)c(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c1 11858347 DHDAZPQQKAHSMG-UHFFFAOYSA-N 456.498 1.580 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 12140208 WJYZQMDYWAYWKQ-IBGZPJMESA-N 481.958 1.518 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2C(F)(F)F)CC(=O)N3)CC1 12390279 WZFTZHLATOFFNG-LLVKDONJSA-N 478.431 1.555 0 40 JDAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2cccc(N3CCCC3=O)c2)C1=O 12745790 KVIPTRBLSXMESC-HSZRJFAPSA-N 459.466 1.439 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O 12971864 QEFWAQVDFFUTSI-RNODOKPDSA-N 474.505 1.868 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)o1 13002970 HPOAKCZIFDLZBS-UHFFFAOYSA-N 474.308 1.444 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 13164747 FMKNLMOOEKMAOT-OPAMFIHVSA-N 477.539 1.141 0 40 JDAB COCCn1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCN(C(=O)c2ccco2)CC1 13504311 RLGWEHJJIFRGJG-LJQANCHMSA-N 456.503 1.477 0 40 JDAB COc1ccc(CNC(=O)Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)cc1 13607703 CAZJARMMPOSFEH-UHFFFAOYSA-N 484.578 1.952 0 40 JDAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1)c1ccccc1 14235042 QXDOXHHVABRQOH-WIYYLYMNSA-N 491.635 1.671 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1OC 16188033 GAXVUEWGUGJEDA-UHFFFAOYSA-N 470.475 1.897 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 19796703 IHCGFOCQGLPBIG-UHFFFAOYSA-N 463.581 1.568 0 40 JDAB CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 20803076 IANYQOZJZVKGNZ-OAQYLSRUSA-N 495.580 1.517 0 40 JDAB COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1OC 22934936 KVYCCYPBZMRSSU-UHFFFAOYSA-N 490.626 1.653 0 40 JDAB Cc1cccc(-n2c(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)nnc2N2CCOCC2)c1 26612097 SNQZGARURGQZRR-LJQANCHMSA-N 491.639 1.683 0 40 JDAB CCCn1c(S[C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(S(N)(=O)=O)ccc21 27929379 WZMFMROKIQKQGL-LBPRGKRZSA-N 497.624 1.860 0 40 JDAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)NN1C(=O)NC2(CCCCC2)C1=O 40024546 NUEGLOYEKNBZBT-UHFFFAOYSA-N 484.582 1.840 0 40 JDAB CCOc1ccc(C(=O)N[C@H](C(=O)N[C@@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)C(C)C)cc1 69971907 DMUJYMAIJZHWSZ-UXHICEINSA-N 454.527 1.821 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 105379205 JJMPDQAERXSDPT-UWIPCYHJSA-N 463.490 1.279 0 40 JDAB CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 223465116 LJYZJTRUIJJXKC-UHFFFAOYSA-N 463.581 1.681 0 40 JDAB COc1cccc(O[C@H]2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC[C@@H]2O)c1 257262831 LNCCTQYDDDEOAH-OALUTQOASA-N 460.508 1.271 0 40 JDAB COc1ccc(S(=O)(=O)N(CCCCCC(=O)O)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575426219 OTHWKRLFSHFCDK-HNNXBMFYSA-N 476.573 1.476 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@H]3CCS(=O)(=O)C3)[C@@H]21 604418812 HEMHDOWLWILVHE-JLCFBVMHSA-N 499.545 1.370 0 40 JDAB COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 1821878 AHSAASFIYMEYDM-FQEVSTJZSA-N 460.368 1.674 0 40 JDAB CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cn1 2731520 XUTIBJKQVLMYNY-XHDPSFHLSA-N 466.570 1.207 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(I)cc2)c1 3279852 MDSVLGDRGKMELH-UHFFFAOYSA-N 474.276 1.995 0 40 JDAB Cc1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C 3349226 FCNGAXAGWBXXMG-UHFFFAOYSA-N 474.514 1.897 0 40 JDAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 9635300 ZVWVHBNZDMHZBV-FQEVSTJZSA-N 472.505 1.820 0 40 JDAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1 9714966 WXEQWXGBBBBVCL-UHFFFAOYSA-N 456.498 1.215 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Sc2nc3ccccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 10382111 YXDJJRKNHFVUPP-WPVAHCMFSA-N 480.495 1.738 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1OC 11904464 OXWALHBBUNPKPU-UHFFFAOYSA-N 454.526 1.291 0 40 JDAB O=S(=O)(c1cccc2nsnc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12388838 WDAUIHHYLOFFSQ-UHFFFAOYSA-N 482.594 1.391 0 40 JDAB COC(=O)c1ccc2c(=O)[nH]c(CSC3=N[C@@H]4CS(=O)(=O)C[C@@H]4N3c3ccccc3)nc2c1 13592808 NYRBLRSTTZHBCL-MSOLQXFVSA-N 484.559 1.985 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 13608764 YEECVMKCFAZCCK-HNNXBMFYSA-N 489.550 1.968 0 40 JDAB CCc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)cc1 13648777 YUIHJGOLDPIPRM-UHFFFAOYSA-N 479.624 1.857 0 40 JDAB O=C(Nc1ccccc1N1CCCC1=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 16105921 HBEZJVVSGJXFSJ-INIZCTEOSA-N 477.564 1.531 0 40 JDAB CN1CCN(C(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2)CC1 20533262 QJFDGPGVEUWARS-XLNRJJMWSA-N 495.605 1.841 0 40 JDAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 20803040 IDVLTUIAMZZJPD-QFIPXVFZSA-N 483.544 1.312 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 21600798 KJZIHYAZVWELPD-NSYGIPOTSA-N 462.506 1.927 0 40 JDAB O=C1NC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)N2C[C@@H](NCc3ccccc3)C[C@@H]12 22936870 ONSKAIHCNWUZQG-ZRBLBEILSA-N 462.598 1.242 0 40 JDAB biogenic,in-vitro O=C(CN1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1)N1CCOCC1 23248793 KHTQZVMGCUDZGA-QHCPKHFHSA-N 464.566 1.630 0 40 JDAB CC[C@@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC 32896007 JBVWLRSRKUTUIE-CQSZACIVSA-N 485.632 1.821 0 40 JDAB CCOC(=O)/C=c1/s/c(=C\c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)Nc1ccccc1 33716516 IXACVZXYYMSNMY-GRDMYJHDSA-N 466.515 1.508 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 35264442 VJNCTBUNWMXNSI-YADHBBJMSA-N 473.643 1.682 0 40 JDAB COc1cn(-c2ccccc2)nc1C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 40135094 QFQDYYGVYYGVOZ-UHFFFAOYSA-N 451.508 1.788 0 40 JDAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)NCCN3CCN(S(C)(=O)=O)CC3)cc2)cc1 48286532 PQNWGQUDJFGVDM-UHFFFAOYSA-N 480.612 1.168 0 40 JDAB CC[C@@H](C)NC(=O)Cn1nc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n2c1=O 48988767 PWAUJWACJIZGMZ-MRXNPFEDSA-N 468.558 1.565 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccc2c(c1)OCO2 54093196 QHJUBAGTPQYADF-YWZLYKJASA-N 453.538 1.461 0 40 JDAB COc1ccc(C2(C(=O)N3CCC[C@@H](c4c(S(C)(=O)=O)cnc5ncnn45)C3)CC2)cc1 57730229 VRIBBEOBKSWGLK-OAHLLOKOSA-N 455.540 1.974 0 40 JDAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 101373149 OAVDSWFOENGEOD-NRFANRHFSA-N 473.595 1.208 0 40 JDAB COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223537623 TXJYIDBBVSLGOS-HSZRJFAPSA-N 491.610 1.809 0 40 JDAB O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc2nc(N3CCOCC3)sc2c1 245237650 PFQYAZPEDSYNHY-KVSKMBFKSA-N 493.611 1.479 0 40 JDAB O=C(O)c1cccc(CN2CC3(C2)CN(C(=O)c2cccc(C(=O)O)c2)C[C@@H]2C[C@@H](O)CN23)c1 514290192 VCWYSELZKCDMND-LEWJYISDSA-N 465.506 1.229 0 40 JDAB biogenic,in-vitro COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1 524730171 YJZMCBDBBOGTOV-ZFMNYDKASA-N 468.554 1.408 0 40 JDAB biogenic Cc1cc(C(=O)N(C)CCN(C)C(=O)c2ccc(-n3cnnn3)c(C)c2)ccc1-n1cnnn1 614143863 ROOPKGDBTACNKO-UHFFFAOYSA-N 460.502 1.099 0 40 JDAB COCCn1nc(C(=O)N2CCCN(C(=O)CC(C)C)c3ccccc3CNCC2)ccc1=O 643557769 XQYMFWRWNSMROL-UHFFFAOYSA-N 469.586 1.905 0 40 JDAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1OC[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O 2037879627 IBJFZCHKPGUAIA-WKCGWZECSA-N 471.982 1.797 0 40 JDAB CCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)CC)(C(F)(F)F)C(=O)N3)cc1OCC 2192243 RYURQAPMUWNHHE-NRFANRHFSA-N 498.458 1.813 0 40 JDAB COc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc(OC)c1OC 2397205 PVVAISTWMRYPSS-WQRHYEAKSA-N 455.467 1.815 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O 3431181 NFRKAGPQLLIMCH-UHFFFAOYSA-N 496.545 1.963 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(C)C)C(N)=O 6134927 ZDUPPWYQCQVNJD-CMKODMSKSA-N 474.558 1.471 0 40 JDAB COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1 6137835 BPZZQNLIMOTDDR-LEWJYISDSA-N 464.522 1.057 0 40 JDAB biogenic,in-vitro CCOc1ccc(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1 8387036 UHXGPWFXJFJKPE-HSALFYBXSA-N 453.444 1.382 0 40 JDAB CCOc1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(OCC)cc2)cc1 8849415 KVOMVKWIXAEQNU-UHFFFAOYSA-N 451.483 1.993 0 40 JDAB O=S(=O)(c1ccc(Cl)c(NC(=S)NNC(=S)Nc2cccnc2)c1)N1CCOCC1 9562551 LEGBMRUTILDYQD-UHFFFAOYSA-N 487.032 1.944 0 40 JDAB CCCn1c(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)nc2ccccc21 10652936 CIUKKEYYYGLIIA-UHFFFAOYSA-N 472.571 1.923 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 12757395 YCGDDGCQMHBSDP-LPHOPBHVSA-N 465.572 1.898 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C1=O)OCO2 12806352 VYKCHTACNZQFAV-JOCHJYFZSA-N 453.407 1.752 0 40 JDAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13120802 YXZWEVNKEPRYGL-UHFFFAOYSA-N 450.542 1.472 0 40 JDAB Cc1c(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c(=O)n(-c2ccccc2)n1C 13148265 RLFNNLXISIFFRV-IRXDYDNUSA-N 466.494 1.996 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)NCc3ccccc3OC)C2)cc1 13624903 DOFNNDIIPGIKKS-IBGZPJMESA-N 489.594 1.927 0 40 JDAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CCO)CC2)s1 15943681 ZQJXVKQHFJILLS-UHFFFAOYSA-N 459.615 1.192 0 40 JDAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nccnc21)N1CCN(c2ccc(F)cc2)CC1 16841570 LKPVVABVNMLFKN-UHFFFAOYSA-N 492.486 1.629 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20033085 QXUKHNIYFBYSNZ-UHFFFAOYSA-N 479.624 1.970 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)cc1 23023346 QHUDFZJUKKESHH-OAQYLSRUSA-N 475.567 1.978 0 40 JDAB O=C1CN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c2)CCN1 24748162 FWLHNURCCSJVRK-IBGZPJMESA-N 460.556 1.357 0 40 JDAB O=C(CCOc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 25112733 DTWYBJSBBUERTL-UHFFFAOYSA-N 459.568 1.844 0 40 JDAB COC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(OC)c1 25562676 NEKGHYNVTXOJOW-FQEVSTJZSA-N 492.594 1.845 0 40 JDAB CCOC(=O)C1=C(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)NC(=O)N[C@@H]1c1ccccc1 32851097 ZOJQNSKQCVPBCS-SPLOXXLWSA-N 470.551 1.956 0 40 JDAB C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 36395302 MNJGKMUHPANEOE-CYBMUJFWSA-N 495.508 1.791 0 40 JDAB COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@H]1c1cccc(OC)c1 67689601 OLTKZIRCCSKLLP-DEOSSOPVSA-N 492.532 1.390 0 40 JDAB CCc1ccccc1NC(=O)CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 89289568 SFAAKGDTAHVGQO-UHFFFAOYSA-N 463.538 1.493 0 40 JDAB O=S1(=O)CC[C@@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 104894558 LGVZNVYSIKIGFD-CQSZACIVSA-N 471.428 1.894 0 40 JDAB COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31 170612626 ZYSOJQMXEAXESM-PYBYZOCASA-N 457.533 1.478 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)s1 224784236 CALFLACITSWMBV-UHFFFAOYSA-N 450.951 1.861 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(C)cc(C)c2)CC1=O 408658317 QVBOUMQAJDOBQW-MRXNPFEDSA-N 469.494 1.996 0 40 JDAB CCCCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2)n(C)c1=O 6162053 CGHDBBLVEREHNE-UHFFFAOYSA-N 455.515 1.125 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)nc2n1 9580759 JMEXZHDWSLMFFR-UHFFFAOYSA-N 486.623 1.855 0 40 JDAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)o1 9585021 LHQWEEGFQJGWMW-ZRDIBKRKSA-N 489.488 1.860 0 40 JDAB CN(C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)[C@@H]1CCS(=O)(=O)C1 9988736 HYFQREADVZONFT-LJQANCHMSA-N 499.593 1.169 0 40 JDAB Cn1c(=O)c2c(nc(Br)n2C[C@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 10386173 XGYGWCMCKBTIEI-VIFPVBQESA-N 478.130 1.943 0 40 JDAB O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)[nH]c2ccccc12 11460214 LJNNNHLDZBNURC-QGZVFWFLSA-N 454.504 1.901 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1 12813634 PAKNMQQUONYQEC-CQSZACIVSA-N 494.595 1.357 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 12864805 SKJCKAJUWUKHAY-QRTARXTBSA-N 471.551 1.599 0 40 JDAB biogenic C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCCN(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)C1 13004276 JXBKGFKWFXTZRY-QGFMHUBQSA-N 450.671 1.440 0 40 JDAB CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C 13134577 IBJBBDZIYQYIQG-JGCGQSQUSA-N 494.591 1.939 0 40 JDAB CC[C@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502890 QZUNIGIMRIRUKK-IEBWSBKVSA-N 453.605 1.974 0 40 JDAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3ccc(=O)[nH]c3=O)ccc2C)cc1 16178977 UKCYLRSSRACKPH-UHFFFAOYSA-N 458.496 1.683 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)cc1 18024737 UEYHVCUBHJXBEH-PMACEKPBSA-N 475.567 1.260 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(CC(F)(F)F)CC3)CC2)cc1 23989928 VAVYQBLAHUMOLF-UHFFFAOYSA-N 490.548 1.315 0 40 JDAB O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24044793 VXSNFVARULGXKS-UHFFFAOYSA-N 462.535 1.319 0 40 JDAB CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 31457528 LUSHRJRLUBDDTB-COVCOKGUSA-N 486.517 1.761 0 40 JDAB biogenic C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 35414126 QHHBBCFQQGRLRY-INIZCTEOSA-N 489.550 1.198 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 38784329 CPYQJESFPXCEGI-QHCPKHFHSA-N 495.555 1.506 0 40 JDAB COc1ccc2cc([C@@H](CC(=O)N3CCOCC3)c3oc(C)cc(=O)c3O)c(=O)n(C)c2c1 96114398 LWYUNDZNCBEYHT-QGZVFWFLSA-N 454.479 1.895 0 40 JDAB biogenic Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C[C@H](O)COc2ccccc2)n(C)c1=O 170624526 ABQSKNCYZBMCAQ-KRWDZBQOSA-N 495.561 1.604 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222803057 WLTBDHIDJBJTMV-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCO2 224558648 BFWBAYQGSOCARP-UHFFFAOYSA-N 475.567 1.372 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(CCc1ccccc1)S(C)(=O)=O 226040296 BELNWLYPUJTIIO-UHFFFAOYSA-N 453.586 1.688 0 40 JDAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1C(=O)C(Cl)(Cl)Cl 575425938 JLDDQKPMLYIKPU-UWVGGRQHSA-N 478.759 1.324 0 40 JDAB C=Cc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 5049635 RHBNHRBVKKWCEO-LLVBAIKDSA-N 450.440 1.792 0 40 JDAB CCOC(=O)c1csc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)n1 6599999 HDTGQHFCACMQDI-UHFFFAOYSA-N 458.529 1.972 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3cccc(Br)c3)CC2)cc1 8705832 QYWQGHMDKFHQHV-UHFFFAOYSA-N 496.383 1.721 0 40 JDAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1nc2cc(C)ccc2o1 8763780 SQBVBQXRQDPFLU-JRSUCEMESA-N 478.454 1.171 0 40 JDAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 8778961 FBTHVLORLALDDY-UHFFFAOYSA-N 472.479 1.137 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)O 9052258 NVCROSLWXVCWQO-BFUOFWGJSA-N 482.486 1.212 0 40 JDAB COc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC 9130745 BYWJAPVIMVTHFU-AWEZNQCLSA-N 457.531 1.217 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1 9223500 OKQJOLBMXUXSAA-IBGZPJMESA-N 485.610 1.814 0 40 JDAB CCCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O 9514159 ZZIVDDLGMJZIFX-UHFFFAOYSA-N 475.980 1.387 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 9516665 JELJPCNDBSYAJH-KGLIPLIRSA-N 453.542 1.437 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3ccc(Cl)cc3)nc2n(C)c1=O 9517517 OCUAKXXBBCMIHO-AWEZNQCLSA-N 475.958 1.735 0 40 JDAB C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)C1=O 9912764 HSMRALDFJWIOQN-HNNXBMFYSA-N 475.523 1.556 0 40 JDAB O=C(COC(=O)CSc1ccccc1)NCCNC(=O)COC(=O)CSc1ccccc1 10022198 FLEGSWYXYRGBFO-UHFFFAOYSA-N 476.576 1.890 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12080721 JGMBCVRGXQAWMI-LJQANCHMSA-N 481.958 1.171 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)NC1CC(C)(C)NC(C)(C)C1)c(=O)n2Cc1ccccc1 12560395 MXJOZPYOIFVWLB-UHFFFAOYSA-N 466.586 1.853 0 40 JDAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 12563243 NGFHXGCPIKJNNR-INIZCTEOSA-N 491.566 1.966 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 13114800 AEZQJDIBTZDVGP-OAQYLSRUSA-N 464.544 1.529 0 40 JDAB Cc1sc2ncn(CC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)c2c1C 13120783 BAPONXJJAMVRAU-UHFFFAOYSA-N 476.580 1.412 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)C2=O 13930239 OIHACWNUPCNTSF-YCRPNKLZSA-N 464.544 1.147 0 40 JDAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 14183452 YEMYFTRPEQKPHF-LFPIHBKWSA-N 485.541 1.790 0 40 JDAB COc1ccc(/C=C/C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 16013877 MGYKJWOPLZRZDA-FMIVXFBMSA-N 485.585 1.944 0 40 JDAB CCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1 17307592 SYIVHGNDTMOLGR-UHFFFAOYSA-N 483.590 1.996 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 20030788 DQTDGBSYGFENBE-UHFFFAOYSA-N 495.623 1.807 0 40 JDAB CCCN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)[C@@H]1CCS(=O)(=O)C1 20815642 ROVHWZAMDHOMCS-QGZVFWFLSA-N 471.645 1.967 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1)Nc1cccc(F)c1 22919641 IZHISOYNVLKSPU-NRFANRHFSA-N 480.606 1.340 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCC2(N3CCOCC3)CCCCC2)CC1 23236654 JMFBIHKKNNKMLL-UHFFFAOYSA-N 468.620 1.843 0 40 JDAB NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1 44849691 KBTHSVXWBQDBIY-UHFFFAOYSA-N 472.405 1.715 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCC(O)CC1)OCCO3 57595245 QXYQIDIMGSDEAX-NRFANRHFSA-N 452.515 1.947 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)N4CCOc5ccc(C)cc54)c(=O)c3s2)CC1 67225943 JLTQWKHJYSXHBN-UHFFFAOYSA-N 454.556 1.729 0 40 JDAB COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCCCO)cc1 222936666 QVZKXUKZKJELEO-IBGZPJMESA-N 491.610 1.373 0 40 JDAB Cc1cc(C(=O)N2CCCOc3ccccc3CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2)c(C)o1 1615158394 RWXDDWUTWZBXOZ-WMMXXEOUSA-N 491.581 1.604 0 40 JDAB O=C(Cn1cnc2ccccc2c1=O)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 2037884889 FYVQUATVZSHWKU-HHHXNRCGSA-N 490.560 1.916 0 40 JDAB NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)C1 2056226007 HPIKLCHHIHONMF-PLMTUMEDSA-N 455.477 1.789 0 40 JDAB COc1ccc(OC[C@@H](O)Cn2c(OC(=O)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 828782 ONUORXANLWNLMW-HNNXBMFYSA-N 466.450 1.091 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cccnc2Cl)cc1 3310687 HAOBTJPMEOEANE-UHFFFAOYSA-N 454.892 1.496 0 40 JDAB O=C(COC(=O)/C=C/c1cnc2ccccc2n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3327135 JYVWXKGJVYGQJP-JXMROGBWSA-N 482.518 1.846 0 40 JDAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2cccs2)CC1 3459489 VQUGYRDWTQWXDW-OAHLLOKOSA-N 477.564 1.405 0 40 JDAB CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 4374056 GXQYSJKMZXMBCF-AVRDEDQJSA-N 477.583 1.907 0 40 JDAB CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 5274038 BXFOFFBJRFZBQZ-CNQYFFRDSA-N 466.527 1.693 0 40 JDAB in-man C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 8727602 XAIFAAFOUFYRBF-SFHVURJKSA-N 464.632 1.496 0 40 JDAB CN1CC(=O)N(CCCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1=O 8880270 JTQPMXIMQWRZON-UHFFFAOYSA-N 472.933 1.209 0 40 JDAB CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1 8934322 QLQYYKQHFXXCJR-FQEVSTJZSA-N 486.550 1.825 0 40 JDAB O=C(O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21)C(=O)O 9045596 BTPRYLDFYKXTHI-HOTGVXAUSA-N 454.439 1.460 0 40 JDAB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)cc1OC 9463953 UDMUYGGEZGVVEC-UHFFFAOYSA-N 464.529 1.054 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1 9577793 QRKFBZRIMNKRQG-QHCPKHFHSA-N 498.605 1.997 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600457 GHPGIDCMPRYOJH-QGZVFWFLSA-N 473.885 1.398 0 40 JDAB CC(C)CN(C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9691902 RKSZTUWATNCYGI-QGZVFWFLSA-N 452.602 1.578 0 40 JDAB O=C(CSc1nnnn1Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9746619 CQZUWLQBEYTNSK-UHFFFAOYSA-N 480.597 1.535 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2)cc1 9984756 NHOYAJRGLXLVEP-UHFFFAOYSA-N 485.518 1.697 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccccc2F)CC1)S(=O)(=O)c1ccccc1)c1ccco1 12374393 FJSAYDWALSRBEF-QFIPXVFZSA-N 499.520 1.933 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Oc1ccc(S(=O)(=O)N2CCCC2)cn1 12534900 HHSXSBZXNMNSHO-UHFFFAOYSA-N 480.568 1.542 0 40 JDAB NC(=O)c1ccc(-c2nnn(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)n2)cc1 13120913 PPCFVJPAIUSMML-UHFFFAOYSA-N 457.376 1.677 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 13503177 UDFOYVKXTSSYHK-QGZVFWFLSA-N 457.980 1.685 0 40 JDAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 13723796 PZQNQCRIYKPIDZ-UHFFFAOYSA-N 494.595 1.304 0 40 JDAB CSc1cccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2=O)c1 14242855 ICFKINCHUDPHPH-UONOGXRCSA-N 477.564 1.979 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 16012844 NIYWENHKSUWDEC-PZYYBCBPSA-N 469.925 1.958 0 40 JDAB Cc1cccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16021295 DJFORABKBRCNIF-SAQZZPNQSA-N 452.898 1.444 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 19077340 MSECOJADDVDQKB-UHFFFAOYSA-N 489.579 1.813 0 40 JDAB COc1ccc(CC(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1OC 20724422 QHESPCIOYAYVOM-LJQANCHMSA-N 451.523 1.970 0 40 JDAB CCCCN(C(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O 22578297 GOYNJPCPDBMDSI-AWEZNQCLSA-N 455.515 1.655 0 40 JDAB Cc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 33029038 DAXOQWMHDULLKW-UHFFFAOYSA-N 459.524 1.029 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 36108730 YDXPJJMHLJAVOD-NRFANRHFSA-N 455.536 1.289 0 40 JDAB CCOC(=O)C1CCN([C@@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)ccc2OC)CC1 36596329 VQJQGJHUHOYHOQ-APWZRJJASA-N 459.586 1.218 0 40 JDAB COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 48302708 AANTYQWJEKTJIL-OAQYLSRUSA-N 473.551 1.246 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(NC(=O)c2cccs2)cc1 69947096 JCVORCBBEVCVFY-UHFFFAOYSA-N 471.583 1.415 0 40 JDAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)c3)c2)n1 71768469 RYXCSFFPHYPEDW-UHFFFAOYSA-N 481.538 1.890 0 40 JDAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)[C@H]1CO 72321501 HAWDTZKSXFSDNK-NFBKMPQASA-N 470.551 1.823 0 40 JDAB biogenic,in-vitro CCN1CCN(C(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)CC1 101488611 MFKOQQBQMPADCC-KDURUIRLSA-N 450.605 1.052 0 40 JDAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CN(CC(C)C)CCO3)cc2)C1 105139162 AFZVDOCHYCRZHR-ZEQRLZLVSA-N 474.646 1.860 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)COc2ccccc2OC)cc1OC 223425493 DIJGRIYQFQCHOU-HNNXBMFYSA-N 452.529 1.917 0 40 JDAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225689932 FBAVBEYNRBOPIE-KRWDZBQOSA-N 457.552 1.816 0 40 JDAB CN(C(=O)CCCn1c(C(F)(F)F)nc2ccccc21)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257321067 VZYBCAAMUFNMTO-MBOZVWFJSA-N 467.492 1.617 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2 260858109 KDBNXCUCEAYLEE-MRXNPFEDSA-N 491.566 1.743 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)N[C@H](C)c2ccccc2)CC1=O 408659398 SGZLNMWDJHCYGK-WBVHZDCISA-N 469.494 1.618 0 40 JDAB CC(C)OC[C@H](O)CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643571400 KOBYCHMVKFZASF-JOCHJYFZSA-N 456.539 1.932 0 40 JDAB C=C(O)O[C@@H]1[C@H](COC(C)=O)O[C@H](OCc2ccccc2F)[C@@H](NC(C)=O)[C@@H]1OC(C)=O 4131529 XFHGIISRFRDGLH-WHZJULEDSA-N 455.435 1.481 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCCO)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281155 YMDWIPJMKCVISU-NRFANRHFSA-N 467.530 1.648 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 8966270 JVKZHZGVHZPPDF-QHCPKHFHSA-N 484.534 1.271 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1 9391523 AJIOEWLQCFOTFM-UHFFFAOYSA-N 460.537 1.803 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1 9587345 GELHEQGXYDNZGA-UHFFFAOYSA-N 495.623 1.492 0 40 JDAB CC(C)(C)c1ccccc1NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21 9671170 NOYBFIHENMQAFT-UHFFFAOYSA-N 473.555 1.817 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 9764230 CKXVGBABESKHEB-OAQYLSRUSA-N 477.970 1.869 0 40 JDAB CN(C)CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 10111429 VTPQUPJVXQMLQB-UHFFFAOYSA-N 451.520 1.860 0 40 JDAB CSCC[C@H](NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3)C(=O)NCCC(=O)O 11866873 CGYCXCFUKKCBRG-INIZCTEOSA-N 476.551 1.798 0 40 JDAB COc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCC(C(N)=O)CC4)CC3)CC2=O)cc1 12321455 HDVFXXBFMSHOHZ-GOSISDBHSA-N 456.543 1.011 0 40 JDAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)nc2c1 12785110 NHNAKWVNRITAJS-UHFFFAOYSA-N 480.568 1.358 0 40 JDAB CCCCN(C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12880329 BRZFCYRSQAPDMA-ROUUACIJSA-N 481.553 1.475 0 40 JDAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(=O)n(-c2ccccc2)n1C 12978232 QEPKPFAXKGAPTB-CABCVRRESA-N 491.595 1.964 0 40 JDAB COc1cccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2=O)c1 13019921 GBJDRQYCFCYYSN-SFHVURJKSA-N 457.552 1.890 0 40 JDAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1)NC[C@H]1CCCO1 13503152 QIEYQRJRXKOWKM-GOSISDBHSA-N 467.494 1.572 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCc1ccc(OC)c(OC)c1 13735716 BRGUJNIVDUDWMD-UHFFFAOYSA-N 484.552 1.648 0 40 JDAB COc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1OC 14094849 PKQLIQONKDAMME-UHFFFAOYSA-N 461.540 1.108 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(OC[C@H]3CCCO3)cc2)c(=O)[nH]c1=O 15323137 KATCZTPPVCEDMN-GOSISDBHSA-N 460.531 1.770 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)ncnc32)cc1 15884184 HDFPYCDHQYJPSY-UHFFFAOYSA-N 469.502 1.869 0 40 JDAB CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 36356929 MNPJRIQRWFNRQC-OXJNMPFZSA-N 462.572 1.693 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 36625409 PMLCONQSGWIZGX-QHCPKHFHSA-N 471.579 1.914 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(OC)ccc2OC)CC(=O)N3)CC1 38828301 CJCGOBNMAJWQOY-HNNXBMFYSA-N 499.524 1.631 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC 80356569 DMMLOZRAUKPFGD-GOSISDBHSA-N 493.564 1.263 0 40 JDAB COCCNC(=O)[C@@H]1CCC[C@@H](NC(=O)NC2(c3ccccc3)CCOCC2)CN(C)C(=O)C1 96113372 QJKRDKULICJCJX-TZIWHRDSSA-N 474.602 1.771 0 40 JDAB biogenic,in-vitro CCOC(=O)/C=c1/s/c(=C\c2ccc(Br)cc2F)c(=O)n1CC(=O)N(CC)CC 96792931 UHQUJTYUNBPRER-QQZNEXNXSA-N 485.375 1.852 0 40 JDAB COc1ccc(CCNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC 103507236 YLPJBIIAJUXMIW-RTBURBONSA-N 453.539 1.950 0 40 JDAB C[C@H](C(=O)NCCCO)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222733929 GDGXLVCRMMWGDA-LJQANCHMSA-N 487.622 1.976 0 40 JDAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O 223185449 CQHVVEVIOQREGA-NRFANRHFSA-N 479.574 1.156 0 40 JDAB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1N(C)S(C)(=O)=O 224338069 OSLUSLOGBRZPHQ-UHFFFAOYSA-N 495.623 1.984 0 40 JDAB Cc1cc(Nc2cc(C3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc(C)n2)[nH]n1 257229122 FWTDUUPMWUSZMF-UHFFFAOYSA-N 461.592 1.938 0 40 JDAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2cccc(CNC(=O)CN(C)C)c2)cc1 257235081 GWJIIBPHJRNWSG-DNQXCXABSA-N 452.599 1.877 0 40 JDAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1 4301324 SLPYQPIHQHCARC-UHFFFAOYSA-N 471.558 1.707 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(N3CCCCCC3)cc2)cc1 8745047 IZLMFHBGOSTZJP-UHFFFAOYSA-N 466.585 1.631 0 40 JDAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21 9446151 TUTGRRQXKOSCHM-UHFFFAOYSA-N 470.551 1.555 0 40 JDAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 9459952 VQIGYXIXSAPDJX-UHFFFAOYSA-N 451.589 1.293 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)CC1 9690852 VNXITTNSOAUYGU-UHFFFAOYSA-N 490.538 1.255 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)c(=O)n(C)c1=O 9711905 NVZSWOUPOKGMRN-UHFFFAOYSA-N 496.524 1.940 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 9716116 AKUOQNCMLRMDSI-UHFFFAOYSA-N 474.004 1.990 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 9727676 AIVNHFVAIPAQGG-INIZCTEOSA-N 473.617 1.317 0 40 JDAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1 9844395 XRUJMZCMQUQGNT-UHFFFAOYSA-N 470.551 1.989 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n(C)c3nc2n1CCOCCO 10233372 IJMBRMDCSNNXMQ-UHFFFAOYSA-N 466.325 1.822 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCCc1ccccc1 10794403 WMLBLKJMJYOOEK-UHFFFAOYSA-N 466.943 1.877 0 40 JDAB COc1ccc(/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c2ccc(OC)cc2)cc1 10899605 SBMYBDKAUZYODI-FNCQTZNRSA-N 496.516 1.749 0 40 JDAB CCc1n[nH]c(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1 11713901 HAJZQSFIFUGDNF-UHFFFAOYSA-N 457.560 1.629 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 12850210 AOOLKCGRXKMKBF-IRXDYDNUSA-N 480.583 1.906 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 12882584 FIUVZNZTZNDYCW-APAGFOPOSA-N 485.578 1.893 0 40 JDAB biogenic O=C1C(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1 14253289 BKEKTAVMNHIBHE-LJQANCHMSA-N 473.551 1.888 0 40 JDAB CC[C@H](C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 19941046 OSPHPPKCQNXNOR-QGZVFWFLSA-N 461.567 1.096 0 40 JDAB O=C(CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1)NC[C@@H]1CCCO1 20720680 ZGEKNHFCSAVDLX-YWZLYKJASA-N 479.375 1.969 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)CC1 26117181 ONCSLZYMEMANEG-UHFFFAOYSA-N 457.574 1.344 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1C 27914859 USUZXRZUUZIXKS-UHFFFAOYSA-N 471.583 1.439 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 40040439 ZTFKBYGQOMDBPO-UHFFFAOYSA-N 467.452 1.673 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)c1 101363771 QNECBBMBNLEURK-RYRKJORJSA-N 482.470 1.665 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCc1ccc(S(N)(=O)=O)cc1 257227263 FOJXCUSHRHVFCP-DEOSSOPVSA-N 483.594 1.700 0 40 JDAB COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCCCO)cc1 260722620 QVZKXUKZKJELEO-LJQANCHMSA-N 491.610 1.373 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)c1 408664543 ZUUTVZPFRXRXEU-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB Cn1cccc(C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)c1=O 1565556322 CPOUBFJWBFYEKL-FNZWTVRRSA-N 472.549 1.668 0 40 JDAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)NC(=O)NCc1ccco1 3373003 RQROHWKVBJUTTB-UHFFFAOYSA-N 451.391 1.852 0 40 JDAB COC(=O)C1=CC2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 4015459 BEZAXXGEQDFDEO-OJQMVGMISA-N 456.454 1.957 0 40 JDAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN1CCOCC1 6198464 KZLMYFHYRCQBCA-UHFFFAOYSA-N 489.642 1.607 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8763779 SQBVBQXRQDPFLU-ZPAWYTMASA-N 478.454 1.171 0 40 JDAB Cc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1 8905470 LDVMHBQWMFYLTM-CQSZACIVSA-N 461.569 1.789 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1)C(=O)O 9409967 XPCLHLAYPMAYTR-KRWDZBQOSA-N 457.574 1.368 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(C)cc1 9576371 XKDDXTQYQOKTIX-OAQYLSRUSA-N 475.567 1.216 0 40 JDAB CCCCn1c(CN2C[C@H](C(N)=O)Oc3ccccc32)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12579379 GHKWRSGIYHOWCI-HXUWFJFHSA-N 488.548 1.988 0 40 JDAB NC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1 12784798 GYLDLFYVTGKEHZ-UHFFFAOYSA-N 459.366 1.073 0 40 JDAB Cc1nn(C[C@H](O)CN2C(=O)c3ccccc3C2=O)c(C)c1S(=O)(=O)N1CCc2ccccc21 12975846 LBHNXSUUKAHSBY-GOSISDBHSA-N 480.546 1.908 0 40 JDAB C[C@]1(NC(=S)Nc2ccc(NC(=S)N[C@@]3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1 13865100 ZPASPVIQRVTDSJ-ROUUACIJSA-N 490.698 1.414 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@@H]1CCS(=O)(=O)C1 14245022 SVCFEJXSACHBNA-ZIAGYGMSSA-N 495.623 1.763 0 40 JDAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)NCc1ccc2c(c1)OCO2 15019782 QVKPBXKDUSMLHL-UHFFFAOYSA-N 489.579 1.919 0 40 JDAB CC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 19078812 NTCMVFZLBHUVQW-KRWDZBQOSA-N 476.580 1.640 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccccc3)CC2)cc1 19797313 HOEGVPZNHJGRDB-GOTSBHOMSA-N 491.635 1.402 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1 20030769 YBEFFGCHXQGMIM-UHFFFAOYSA-N 479.624 1.939 0 40 JDAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 21364696 IGGOFAVHLKTMMM-LLVKDONJSA-N 475.483 1.048 0 40 JDAB NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 24878456 WWPFOEYATDWFRZ-UHFFFAOYSA-N 499.618 1.791 0 40 JDAB O=S(=O)(Nc1nc2ccccc2nc1NCCN1CCOCC1)c1ccc2c(c1)OCCO2 25764565 XEHUZIBTNNUMEL-UHFFFAOYSA-N 471.539 1.946 0 40 JDAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)NC(=O)NCCc1cccs1 29142847 IZHQBICJBDUORQ-IBGZPJMESA-N 458.540 1.243 0 40 JDAB NC(=O)Cn1c(CN2CCN(C(=O)c3cccc(OC(F)F)c3)CC2)nc2ccccc2c1=O 32909554 CGTWDNULBJWALK-UHFFFAOYSA-N 471.464 1.441 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 34896569 IVJOFDDTLYRPFG-CMPZQBNXSA-N 451.545 1.276 0 40 JDAB CCN1CCN(C(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 101471789 LCRVDUJYACBPFO-HDICACEKSA-N 485.050 1.705 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3ncn[nH]3)C2)c1 222567891 PDEYFMMSPGPXBX-CYBMUJFWSA-N 455.562 1.131 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224001774 XMXADKJBYAKHBU-INIZCTEOSA-N 473.551 1.783 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1 226047031 HBFYENBRWOOIBZ-UHFFFAOYSA-N 469.585 1.951 0 40 JDAB CCN(CC(=O)Nc1cc(S(=O)(=O)NC)ccc1C)S(=O)(=O)c1ccc(OC)c(C)c1 226070761 RFCSJFXBADNIPI-UHFFFAOYSA-N 469.585 1.869 0 40 JDAB COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]2(OC)C=C[C@]13[C@@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@]2(C)O5 253504917 NHEHAUZKRQWRCC-LLVCSYESSA-N 469.534 1.878 0 40 JDAB biogenic,in-vitro COc1cc(CN2CC[C@@](O)(CN3CCC(NC(C)=O)CC3)C2)ccc1OCCCN(C)C 257213287 CGXIIGMBPWLLKF-RUZDIDTESA-N 462.635 1.563 0 40 JDAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1 408598033 YZPAPGVZRIELKD-UHFFFAOYSA-N 474.023 1.978 0 40 JDAB COCCc1noc(CCNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)n1 604405987 WDSVWHYRLAUJBG-OAHLLOKOSA-N 473.482 1.821 0 40 JDAB biogenic CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)N(C)CC1=O 643569403 TXBFMXGMICECIV-NRFANRHFSA-N 498.555 1.372 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCC2)c(C)c1 3017119 WKAJDECBIBSMPQ-IBGZPJMESA-N 451.589 1.914 0 40 JDAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C 4994443 NCICVWCTKWEGSS-QWFCFKBJSA-N 492.573 1.002 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4nc(C)cc(C)n4n3)CC2)c(C)c1 9466891 FVESJENFXDXKMB-UHFFFAOYSA-N 474.612 1.983 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CC1 9764165 OFJKFWBAOKOEBI-QFIPXVFZSA-N 457.552 1.687 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)C1=O 9962937 UEQXAGJQXWKXFC-RUZDIDTESA-N 473.485 1.964 0 40 JDAB CC(=O)c1c(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc(=O)[nH]c1C 10916554 OMLDEIXPXXLCMU-HNNXBMFYSA-N 464.569 1.295 0 40 JDAB CC(=O)NCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(CCNS(C)(=O)=O)cc2)s1 12817391 MBFVCUUCTTZYBD-ZDUSSCGKSA-N 452.554 1.904 0 40 JDAB CC(C)(C)n1nnn(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1=S 12852504 FCPPGGNBQUTIRE-UHFFFAOYSA-N 468.605 1.689 0 40 JDAB COCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12974649 GFEFCCQYEAOUBQ-UHFFFAOYSA-N 457.531 1.585 0 40 JDAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499207 RLQYUXOZMPIKIE-NRFANRHFSA-N 456.547 1.886 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)cc1 13724483 QXVBQHGIQSEONO-UHFFFAOYSA-N 458.540 1.428 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)cc1 14916401 IUFAIGYYPINJBX-UHFFFAOYSA-N 485.570 1.721 0 40 JDAB COc1ccccc1CC1(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N(C)C(=O)N(C)C1=O 19703396 UFJWNEVJHFOPFC-MJGOQNOKSA-N 478.549 1.556 0 40 JDAB biogenic CCc1nn2c(=O)cc(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3F)nc2s1 21603878 TTZHQTYXIIHSHO-AWEZNQCLSA-N 466.516 1.749 0 40 JDAB COc1cc(/C=C/C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc(OC)c1OC 21735465 GQJWADCURLBWNQ-AATRIKPKSA-N 475.498 1.801 0 40 JDAB O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 21933138 KZZHTQABQLJMJB-UHFFFAOYSA-N 463.556 1.431 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2cccs2)CC1 22804143 PTLSSKIAKONZSR-GOSISDBHSA-N 478.640 1.914 0 40 JDAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)O[C@H](C)C(=O)N4CCOCC4)CC3)cccc2c1 32899314 RFSSOQXNCQZPED-QGZVFWFLSA-N 475.567 1.734 0 40 JDAB COc1ccc([C@H](CNC(=O)CNC(=O)c2cc(OC)cc(OC)c2)N2CCOCC2)cc1 33026061 ZLYFVNTWGKWOSS-QFIPXVFZSA-N 457.527 1.632 0 40 JDAB CN(c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1)S(C)(=O)=O 44900017 VODZYMIUWOMPKZ-UHFFFAOYSA-N 458.537 1.473 0 40 JDAB COC(=O)C[C@@H](c1c(O)cc(C)n(CC(=O)O)c1=O)c1cc2cccc3c2n(c1=O)CCC3 96221235 OJFOCACTVBIYPP-MRXNPFEDSA-N 452.463 1.903 0 40 JDAB biogenic CCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(S(N)(=O)=O)ccc21 100877590 SCIRUNPDJZSTLV-LNVKXUELSA-N 487.515 1.761 0 40 JDAB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]23CCCCCC[C@@]12[C@H](C(=O)OC)C(O)=C3C(=O)OC 103110568 LHNNGXJHBIKRPZ-MLGBOXOSSA-N 452.456 1.889 0 40 JDAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1 222663886 OQSMIMQKVGDWPM-HNNXBMFYSA-N 469.585 1.997 0 40 JDAB COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]23C=C[C@@]1(OC)[C@@]1(C)Oc4c(OC)ccc5c4[C@]21CCN(C)[C@H]3C5 253504921 NHEHAUZKRQWRCC-UOLVIPKXSA-N 469.534 1.878 0 40 JDAB biogenic,in-vitro O=C(CN1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1)Nc1ccccc1N1CCOCC1 257344771 ZYPWQPCTMMXHDH-HHHXNRCGSA-N 479.625 1.721 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)S(C)(=O)=O 260717179 ISRPFEPFQAXTLS-FYYLOGMGSA-N 473.595 1.943 0 40 JDAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408610111 UXKHGODHIQTTAP-INIZCTEOSA-N 461.540 1.435 0 40 JDAB Cc1cnn(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)c1 643558246 BCVOLOZLJFBRNI-INIZCTEOSA-N 461.950 1.781 0 40 JDAB Cc1cccnc1CN1C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)[C@@H]1CNC(=O)c1ccccc1 2332242238 URLXOJGNWJOMQD-FUDKSRODSA-N 478.597 1.681 0 40 JDAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(OC)c(-n4cnnn4)c3)n2)cc1OC 1351454 RXVVALJQXJENDL-UHFFFAOYSA-N 463.454 1.551 0 40 JDAB CCOC(=O)[C@@](NNc1ccc(S(N)(=O)=O)cc1)(NC(=O)c1ccccc1)C(F)(F)F 3211232 GYULJJZHKCLXSV-KRWDZBQOSA-N 460.434 1.502 0 40 JDAB O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](n3cc(-c4ccccn4)nn3)CO[C@H]12)c1cccc2cccnc12 5396102 VSWCAORENIZXLM-MOXQZVSFSA-N 464.507 1.574 0 40 JDAB biogenic,in-vitro COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)CC1=O 8906977 AZKZVHBKORUEBZ-KBPBESRZSA-N 491.595 1.926 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)S(=O)(=O)c1ccc(Cl)cc1 9441175 RALPBBDEJZKSJM-UHFFFAOYSA-N 478.017 1.555 0 40 JDAB NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1 9498253 QFZIKJPDMXZNPB-UHFFFAOYSA-N 473.580 1.592 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)CC2=O)cc1 9640737 LZWBYVIPNSLATA-KNQAVFIVSA-N 498.605 1.509 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)N2CCc3ccccc32)cc1 9708724 PVMJPKSFHQRFOF-OAQYLSRUSA-N 482.562 1.506 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O 9721430 XCURYSCZPKUVQQ-HSZRJFAPSA-N 451.435 1.829 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)O)c1C 9724110 UQPXJEFGNSPEDD-UWJYYQICSA-N 466.556 1.514 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 9914429 KJDMOUYUMZPXDM-OAQYLSRUSA-N 492.579 1.729 0 40 JDAB O=S1(=O)CC[C@H](c2nn(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c(=S)o2)C1 12889217 ALXRSDNJGWPOCX-ZDUSSCGKSA-N 476.577 1.211 0 40 JDAB CCC(=O)N(c1nnc(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)s1)C1CC1 12915349 YZXAYOSWGLLDPF-UHFFFAOYSA-N 466.633 1.302 0 40 JDAB COc1ccc(C(=O)NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 13009811 PTSYQXCCJWAIEG-UHFFFAOYSA-N 496.383 1.721 0 40 JDAB O=C1CN(C(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c2ccccc2N1 13117443 VPEACJQLKINQMC-UHFFFAOYSA-N 478.940 1.993 0 40 JDAB Nc1c(C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c(=O)[nH]c(=O)n1C1CC1 14076569 AMRHDIFMCCHCBX-GFCCVEGCSA-N 474.568 1.928 0 40 JDAB O=C(COC(=O)c1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc1)NC(=O)c1ccccc1 14244689 BYUIRBVUUZKTEM-UHFFFAOYSA-N 488.452 1.913 0 40 JDAB O=C(CCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1S(=O)(=O)N1CCOCC1 14245530 KJTSNTGIQUHTLG-UHFFFAOYSA-N 465.959 1.797 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1C 16684572 SSLSROVAXGBDMW-OAHLLOKOSA-N 479.555 1.457 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1ccco1 18348830 CBTGFWAHVJGSMH-XIKOKIGWSA-N 467.434 1.679 0 40 JDAB COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)c1OC 22683110 BYRHIUODWMYKAP-HXUWFJFHSA-N 495.573 1.897 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(Cc2cccs2)CC1 23846436 JFBYPISBPVCUNU-UHFFFAOYSA-N 465.597 1.922 0 40 JDAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1cccs1 23990021 ZIZIEPUSLDTBDE-MOPGFXCFSA-N 461.609 1.421 0 40 JDAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1 24775327 WCJFHTVOGBLPCV-UHFFFAOYSA-N 455.544 1.311 0 40 JDAB O=C(NCCC(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 32716723 PXSLCHDZMWUJIE-UHFFFAOYSA-N 470.595 1.940 0 40 JDAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CN5CCC4CC5)C3=O)CC2)cc1 32916199 ZIYPYVDXFSDIHU-DEOSSOPVSA-N 489.642 1.264 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCN(Cc3ccccc3)CC2)cc1C 36594942 SSHMVOIRVAWTSZ-GGAORHGYSA-N 478.636 1.761 0 40 JDAB Cn1cc(C(=O)N2CCSCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337734 ACWIECXDQKDFTJ-UHFFFAOYSA-N 470.020 1.773 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N3CCOCC3)CC2)cc1 101460847 FKLYAQFWCUYGQR-QRVBRYPASA-N 451.589 1.443 0 40 JDAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223114000 GZSCTJGZNJQDRD-LJQANCHMSA-N 451.976 1.917 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc2c(c1)OCO2 224721530 MZTUIEVRYPDFJY-UHFFFAOYSA-N 461.540 1.330 0 40 JDAB CS(=O)(=O)N(CCCC(=O)NC[C@H]1COc2ccccc2O1)c1ccc2c(c1)OCCO2 260910378 YEFAGFAPQDLAGG-KRWDZBQOSA-N 462.524 1.960 0 40 JDAB CCN1CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccc(C(C)(C)C)cc2)CC1=O 1632572829 VISVSTDPCGKZNT-SFHVURJKSA-N 451.589 1.208 0 40 JDAB CC[C@H](C)[C@H](C(=O)N1CCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O 4018331 UQHPESLWSPMRLG-GHTZIAJQSA-N 462.543 1.606 0 40 JDAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1 8386151 HCGMCTJXDBZVBW-UHFFFAOYSA-N 466.991 1.938 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 8897904 MRRWBNGSBWTDSY-JBEBIEQOSA-N 464.478 1.989 0 40 JDAB CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 9061010 XEFXKVGPWXXDIZ-WCQYABFASA-N 450.355 1.751 0 40 JDAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1 9409679 MICMQVXWKSAAIV-UHFFFAOYSA-N 466.585 1.894 0 40 JDAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)no1 9492020 PLHUEGYUGOINDM-UHFFFAOYSA-N 485.950 1.166 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c1 9510017 CTYHKTPLZVQLMJ-UHFFFAOYSA-N 497.595 1.486 0 40 JDAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(C(N)=O)CC2)C1 9667781 TYYRNRZTLFOSED-HNNXBMFYSA-N 457.980 1.863 0 40 JDAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1 10213058 ZNJFCJJSHRDKOG-JTQLQIEISA-N 473.429 1.583 0 40 JDAB Cn1c(=O)c2nc(SCc3cc(O)n4ncnc4n3)n(Cc3ccccc3F)c2n(C)c1=O 10337260 JPZOALHUTNEZKJ-UHFFFAOYSA-N 468.474 1.057 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C(C)C)n[nH]3)CC2)cc1 12857616 DFKZZJYMYKMLRS-UHFFFAOYSA-N 453.590 1.952 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)[C@H]1CCS(=O)(=O)C1 14246412 BMMITDLLNBJAIQ-STQMWFEESA-N 467.569 1.294 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969013 GOLGTBLFHKRDDP-XYQTXAPISA-N 453.926 1.992 0 40 JDAB Cc1csc(NC(=O)CN2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)n1 16839078 ZTVKFAIJLRJZEU-UHFFFAOYSA-N 491.577 1.837 0 40 JDAB O=C(Cn1ncc2ccccc2c1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 19296396 QSORATLMZKFGMY-UHFFFAOYSA-N 462.915 1.710 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 19355117 PZYKXJCNJXZAOL-QGZVFWFLSA-N 453.451 1.194 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 20031508 SMFUEAOGRGAQTB-INIZCTEOSA-N 483.612 1.627 0 40 JDAB CN1CCN([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2ccc3c(c2)OCO3)CC1 22797279 TWFUVMUEQAOPFH-LJQANCHMSA-N 458.946 1.790 0 40 JDAB O=C(COc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N[C@@H]1CCS(=O)(=O)C1 28616698 GCJOZLMRGMPWQJ-MRXNPFEDSA-N 461.927 1.780 0 40 JDAB COC(=O)c1sccc1NC(=O)CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 29115780 VFNAHKHFVLTBIB-UHFFFAOYSA-N 459.496 1.758 0 40 JDAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1 36596534 FWPJXLIAWIDFAX-VQTJNVASSA-N 478.640 1.536 0 40 JDAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCc4ccccc4C3)c(Br)cc21 40545808 CAQWVVWBIXDZRF-UHFFFAOYSA-N 464.341 1.747 0 40 JDAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224076106 GIKSLDBWNYGKCW-LJQANCHMSA-N 460.600 1.895 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 225281392 QMZMNHQGTDGUOI-UHFFFAOYSA-N 494.639 1.499 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 225376217 FSHCWTMXHVAEHB-UHFFFAOYSA-N 465.528 1.339 0 40 JDAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)NC[C@H]2CCCO2)C(=O)N(C)C1=O 409379451 XTSABRGJXNRPGY-CQSZACIVSA-N 450.492 1.528 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccs1 1876807 ONORNHYTKMWXBZ-QGZVFWFLSA-N 454.361 1.866 0 40 JDAB CCOC(=O)[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)O[C@H]1C(=O)OCC 4328662 WMTMXUWRLUWLAX-SCLBCKFNSA-N 450.419 1.721 0 40 JDAB CCOC(=O)C1=C(COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)NC(=O)N[C@@H]1C 8879637 BWWNBZNNRWJUEZ-IIMQCXAKSA-N 478.465 1.993 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)C[C@@H](C)O1 9317820 QLHKTHAKNMTLCX-HZPDHXFCSA-N 481.596 1.104 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1ccc2c(c1)OCO2 9910481 XQSRYRFLSRYPLF-UHFFFAOYSA-N 461.540 1.815 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccccc1OC 10157513 HSDOEYWFFOZTEN-MOPGFXCFSA-N 454.483 1.452 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)cc21 11904107 ZFWUKVFZYDEKCL-UHFFFAOYSA-N 499.592 1.266 0 40 JDAB CC(=O)N/C(=C/c1ccccc1)C(=O)N1CCNC(=O)[C@@H]1CC(=O)OCCOc1ccccc1 12137585 FCMOEMPZSQYJNH-CIPTZOQDSA-N 465.506 1.503 0 40 JDAB Cc1c(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c(=O)n(-c2ccccc2)n1C 12749689 RSEFUJQRLWSCSU-OAHLLOKOSA-N 490.611 1.321 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(S(=O)(=O)NC2CC2)cc1 14251769 RPYKSMSBXIIMPH-UHFFFAOYSA-N 465.553 1.870 0 40 JDAB CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1 24084346 QBKTUKGKFILEEG-UHFFFAOYSA-N 469.567 1.488 0 40 JDAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 32722502 VFIOQHUJMDSBOS-QFIPXVFZSA-N 457.552 1.297 0 40 JDAB COc1ccc(Cl)c(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)c1 49597225 YSOYHGVIOWUBMQ-WZYRSQIMSA-N 475.973 1.390 0 40 JDAB biogenic,in-vitro CCSc1nnc(NC(=O)CN2CCN(c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)s1 56938886 OTYLMNRMIDATJM-HNNXBMFYSA-N 499.688 1.584 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccncc3)CC2)cc1 72282613 WIGKEDYLIRLCSU-UHFFFAOYSA-N 488.566 1.804 0 40 JDAB Cc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1 96306482 UYROJZMKCYZATD-LJQANCHMSA-N 475.505 1.461 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NC[C@H]3CCCO3)CC2)cc1 101487865 ULEJUFXJLASIHC-PNYFIKQUSA-N 481.615 1.580 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 102367283 IVDUWLDQXNGSGQ-KDURUIRLSA-N 489.550 1.294 0 40 JDAB CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14 103930558 XTLROSDJDZHIIK-MRNJMRCFSA-N 479.614 1.291 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(COc2ccc(Cl)cc2)n(C2CC2)c1=S 104195428 SZVBIROHPYNPTI-SXXASDTRSA-N 484.962 1.098 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1 222585883 QEBIYFUZAKLZCI-OAHLLOKOSA-N 453.590 1.821 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)c1 222815883 ILNODRJIPQAFKR-UHFFFAOYSA-N 455.558 1.479 0 40 JDAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 226060245 CSPMLPVSYXUZPA-UHFFFAOYSA-N 493.651 1.634 0 40 JDAB COc1cc(Br)cc(C(=O)N[C@@H]2CCCC[C@@H](N3CCN(C(C)=O)CC3)[C@@H]2O)c1O 257288645 PVBMBKRTSNEGDM-MBOZVWFJSA-N 484.391 1.729 0 40 JDAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCCN1CCOCC1 408606200 OCVAEOCBQQCDIQ-UHFFFAOYSA-N 453.948 1.968 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCN2CCOCC2)cc1OC 408618894 HWBGQLXQALUWLE-UHFFFAOYSA-N 491.610 1.386 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408702224 AIEJYMLWCWJURB-UHFFFAOYSA-N 477.539 1.976 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 409142190 CBYQBUGCKFUNNZ-UHFFFAOYSA-N 451.932 1.691 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(F)c(F)c1 3242783 HHYFICPOLSFLAE-UHFFFAOYSA-N 458.414 1.920 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)C[C@@H]2CCCO2)cc1 8677448 RSNVGVNWRIUWRT-IBGZPJMESA-N 451.589 1.730 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8724265 XYBOOEVFLRHYIB-FQEVSTJZSA-N 497.570 1.638 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(OC)cc(OC)c1)c(=O)n2Cc1ccccc1 9128485 CXGMIXZMOCAJQJ-UHFFFAOYSA-N 493.520 1.710 0 40 JDAB CC(C)NC(=O)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9134394 QTTYUXCNDMGBQV-INIZCTEOSA-N 464.588 1.243 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)NC(=O)[C@H](C)O3)c(=O)n2Cc1ccccc1 9338264 XOOVBKXRIBCBFK-HNNXBMFYSA-N 488.504 1.786 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2cccc3ccccc23)c(=O)n1CC(=O)NC[C@H]1CCCO1 9493594 NNGQUDNVOIRTDP-HSFQSHRZSA-N 466.559 1.531 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9576994 NCPZDQLQUSRFSM-OAQYLSRUSA-N 489.594 1.790 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CC2(CCCC2)C1=O 9691110 APTJPUVBCUVNAB-UHFFFAOYSA-N 493.582 1.753 0 40 JDAB CCOc1ccc(NC(SCC(=O)NCCCOC)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973814 JTYDLAQNJHEMET-UHFFFAOYSA-N 464.544 1.645 0 40 JDAB CCN(CC)S(=O)(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1 12543680 ISCGNQTWLTYJRA-MRXNPFEDSA-N 476.621 1.297 0 40 JDAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 13010211 KJCOGXFYEPNSES-UHFFFAOYSA-N 470.507 1.912 0 40 JDAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H]4CS(=O)(=O)C[C@@H]4O)c(C)c13)CCC(C)(C)O2 13692790 HLLGBHFMINZYGR-CABCVRRESA-N 465.524 1.030 0 40 JDAB COc1ccc(CNS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1OC 13727067 XDSOGJRPPPDFHF-UHFFFAOYSA-N 498.579 1.894 0 40 JDAB COc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1S(=O)(=O)N1CCOCC1 14356862 HDZSSQDXMUSPQL-NYHFZMIOSA-N 494.570 1.155 0 40 JDAB COCCCN(C(=O)C[C@@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14508786 FAMCSBNRUKKMLO-IBGZPJMESA-N 478.505 1.838 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 16009733 POBTUOSSPLAQCR-SAQZZPNQSA-N 470.888 1.584 0 40 JDAB CS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1 19095407 PLUZASHFCZHKSO-UHFFFAOYSA-N 495.608 1.040 0 40 JDAB CC(C)CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 19856760 ZNEKCDRWPJHAJV-OAQYLSRUSA-N 479.624 1.913 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(F)cc1 20031136 PVJFAEZGUAUPPJ-UHFFFAOYSA-N 483.587 1.937 0 40 JDAB COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)cc1 20459585 VOHISDCPKYVSSX-UHFFFAOYSA-N 485.584 1.795 0 40 JDAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1cccs1 20503897 RHVZCLCBUPVULH-SLFFLAALSA-N 461.657 1.954 0 40 JDAB biogenic,in-vitro CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C(C)C)cc2)CC1 20803116 YTMDINODTSPVJK-FQEVSTJZSA-N 473.574 1.240 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N2CCN(C)CC2)cc1 22996703 VHIFHWZJBWXYQG-UHFFFAOYSA-N 474.539 1.721 0 40 JDAB CCc1cccc(OC[C@H](O)Cn2c(NCCN(CC)CC)nc3c2c(O)nc(=O)n3C)c1 23115111 OHANGPWJLZQUMJ-QGZVFWFLSA-N 458.563 1.592 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCN(C[C@@H]4CCCO4)CC3)CC2=O)cc1 23732391 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CC(=O)N1CCN(C(=O)C2CCOCC2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913399 VSMXREUVMNHZFR-DNVJHFABSA-N 472.623 1.054 0 40 JDAB CCOC(=S)S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4758376 GYORARISFGRNMU-GCSSGZNBSA-N 452.503 1.124 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2)CC1 8683923 FQIAIFNIDXAKHN-UHFFFAOYSA-N 486.506 1.285 0 40 JDAB COc1ccc(OCc2nnc(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)n2C)cc1 8940034 QKWIIGNQZOWOLF-UHFFFAOYSA-N 473.555 1.683 0 40 JDAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)Cc1cccs1 9139723 AEVSRQCYAWRAGL-UHFFFAOYSA-N 494.639 1.676 0 40 JDAB CCn1c(COC(=O)c2n[nH]c(=O)c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 9244931 OPGKSAPGOFTIID-UHFFFAOYSA-N 455.496 1.900 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 9577695 PDEKLAOAFSUFFI-HXUWFJFHSA-N 479.530 1.312 0 40 JDAB O=C([C@@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9642261 ZJHIXHFOYOVURV-SFHVURJKSA-N 458.536 1.932 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1)c1ccccc1 9764142 RZXGUTHKPNLZPI-QFIPXVFZSA-N 481.530 1.794 0 40 JDAB CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)CC1 10323839 XKEMAHNTZFENSA-UHFFFAOYSA-N 457.524 1.536 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)cc1 10748798 APACZYBQUJCYDB-UHFFFAOYSA-N 458.540 1.496 0 40 JDAB COCCN(C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)[C@H]1CCS(=O)(=O)C1 11990890 YXEBFXDPQZBHGF-ZDUSSCGKSA-N 473.345 1.097 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12377844 DWFUJLNDNATWOD-WIYBCGNWSA-N 466.439 1.351 0 40 JDAB Cc1c(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)sc2nc3n(c(=O)c12)CCC3 12797753 WNHNKEKUYQGWDC-UHFFFAOYSA-N 459.505 1.714 0 40 JDAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(F)c(F)c1 12870927 BAGGMRQGKHIEQM-LBPRGKRZSA-N 454.499 1.680 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2 13725770 VIYHPMUGXMKYRS-NSHDSACASA-N 454.482 1.537 0 40 JDAB Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C 20328577 KNKVLSZPBXRYLA-UHFFFAOYSA-N 481.384 1.923 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(CN4CCCC4=O)c3)c2)CC1 23149483 UIWQOCKSQOLGDX-UHFFFAOYSA-N 484.578 1.914 0 40 JDAB COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)c(OC)c3)C2=O)cc1 23845599 SSKAWENYMVKUAT-QHCPKHFHSA-N 455.467 1.574 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCC(=O)N(C)Cc2ccsc2)cc1C 39983553 SYITVTDEZDZYQZ-IEBWSBKVSA-N 466.581 1.691 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@H]1CCCO1 57607743 JOQQOHHXEPYLLN-GOSISDBHSA-N 454.531 1.876 0 40 JDAB COc1ccc(CNC(=O)Cn2c(NCc3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 62554452 KCBYKADUHSOEDJ-UHFFFAOYSA-N 492.536 1.379 0 40 JDAB O=c1ccc(-n2ccnc2)nn1CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 62640142 VIKHUIBOQWTSKG-UHFFFAOYSA-N 485.389 1.217 0 40 JDAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)NCc1ccccc1 65101349 AZYWYRWJZWBTDL-UHFFFAOYSA-N 466.567 1.664 0 40 JDAB Cc1cc(N)nn1C(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21 67350857 LRLYNQTTXZOPQN-UHFFFAOYSA-N 478.509 1.670 0 40 JDAB O=C(NCc1nc(C2CC2)no1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 96998884 YYPZUGWBKIPYMC-UHFFFAOYSA-N 475.571 1.888 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225427001 VYICANOFTNWCQR-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB CCC(=O)N1[C@H]2CCCC[C@H]2NC(=O)[C@H]1CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 226845071 CQUOHMBPJZFQQG-FGTMMUONSA-N 459.499 1.637 0 40 JDAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245230320 PDUZQRJSVCSRKJ-RTKPVKCDSA-N 472.542 1.556 0 40 JDAB CC(=O)N1CCC(N[C@@H]2C[C@@H](O)[C@H](CO)[C@H]2Cc2ccnc(COc3ccccc3)n2)CC1 604382643 WPXQVXFBEXDOLN-MOUTVQLLSA-N 454.571 1.557 0 40 JDAB biogenic,in-vitro Cc1ccccc1CCNC(=O)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1 643562540 QJCBCYXDQUVHKI-URXFXBBRSA-N 494.592 1.492 0 40 JDAB O=C(c1ccnc(C(F)(F)F)c1)N1CCC2(CC1)O[C@@H](C(=O)N1CCOCC1)Cn1ccnc12 2055714559 HEWOJNGRRPODCS-MRXNPFEDSA-N 479.459 1.686 0 40 JDAB CCOC(=O)C1=NN(C(C)=O)[C@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1 638061 SMABKQITWSULJJ-KRWDZBQOSA-N 469.235 1.465 0 40 JDAB O=C(O)COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]12 3839538 BXPZADBVOHPKAQ-PXNSSMCTSA-N 457.870 1.760 0 40 JDAB biogenic,in-vitro CC(=O)[C@]1(C)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1 4994366 YUVLKFOXICAOBC-HXUWFJFHSA-N 464.521 1.993 0 40 JDAB CCS(=O)(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(OC)cc4)C3=O)CC2)cc1 6198773 UFPVIYAKPKLVGZ-OAQYLSRUSA-N 457.552 1.943 0 40 JDAB Cc1ccc(Cn2c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 8775045 LJRVOUJURQKUHR-UHFFFAOYSA-N 493.612 1.101 0 40 JDAB CCCCOC(=O)Cn1c(=O)c2c(nc3n2C[C@H](O)CN3c2ccc(OCC)cc2)n(C)c1=O 8926028 AJXBNSTZONWBHF-MRXNPFEDSA-N 471.514 1.151 0 40 JDAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)C1 9156805 YHNJTMCGXOAFFC-HOTGVXAUSA-N 495.613 1.684 0 40 JDAB CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 9462289 VGKRMMZGBWXTLJ-UHFFFAOYSA-N 464.563 1.961 0 40 JDAB O=C(CSc1nncs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9492477 KXOUPNYTCBCWMV-UHFFFAOYSA-N 485.613 1.126 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 9531596 OGPYGJIHFUYEFV-MWTRTKDXSA-N 471.535 1.877 0 40 JDAB O=C(O)C[C@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O 9531705 MKLDEWFVEYBALZ-MSOLQXFVSA-N 485.880 1.567 0 40 JDAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC(C(=O)NCc2ccccc2)CC1 12797523 RKJNZKKVZCQRHV-NRFANRHFSA-N 498.649 1.936 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3nnn(C[C@@H]4CCCO4)c3=S)CC2)cc1 12853077 IFALJDLKMNHHAF-KRWDZBQOSA-N 496.615 1.129 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCc2cc(OC)c(OC)cc2OC)cc1 12905812 FJXSGRPJHVNXCP-UHFFFAOYSA-N 496.538 1.249 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 13138352 AKRFBEZHTYZVOJ-UHFFFAOYSA-N 495.557 1.633 0 40 JDAB COCCCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14240589 VJUTYLTXYGNICL-IBGZPJMESA-N 478.505 1.318 0 40 JDAB CNc1snc(C)c1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 16554168 CHOWRFNQEHDCAV-UHFFFAOYSA-N 468.557 1.618 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 22920076 SGOHLBBRAUIREG-FQEVSTJZSA-N 470.595 1.360 0 40 JDAB O=C(Nc1cccc(CN2CCCC2=O)c1)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 23149412 YPNHBJKVGIKJEO-IBGZPJMESA-N 491.591 1.527 0 40 JDAB Cc1ccc(CN2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1 32950375 DARDHODLFDFACN-NVXWUHKLSA-N 459.524 1.561 0 40 JDAB CCCCN(CC)C(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O 67225596 SLNDDKZFAQOTMY-UHFFFAOYSA-N 460.604 1.997 0 40 JDAB CN(C)CC[C@@](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(c1ccccc1)c1ccccc1Cl 77286005 OMHMHPGOIYNCEV-WIVQAXMQSA-N 465.930 1.444 0 40 JDAB in-vitro COc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2cc(O)ccc24)cc1OC 107166109 XCAGESCLQNEERK-JFIYKMOQSA-N 454.460 1.887 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223530798 IEQLKBRTXYBKJN-QGZVFWFLSA-N 475.567 1.777 0 40 JDAB CC(=O)N1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 253394127 AIWIUZJCWWHHLG-FIXSFTCYSA-N 496.608 1.436 0 40 JDAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCOCC3)CCN2C)c1 257257323 KPBAQHCAXOGTGL-HSZRJFAPSA-N 466.582 1.886 0 40 JDAB CC(C)c1nc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)ccc2[nH]1 257318832 VPOLLKYJOUPSSB-DJKDLEHESA-N 464.530 1.607 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccco2)(C(F)(F)F)C(=O)N3)cc1 2192361 AHKICMZGJAPAQM-GOSISDBHSA-N 450.329 1.267 0 40 JDAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cn1 2622034 AXBNVAFXAUTCCU-FPYGCLRLSA-N 465.915 1.951 0 40 JDAB Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 4102546 AUKSITNYAVYSEH-UHFFFAOYSA-N 465.945 1.857 0 40 JDAB Cn1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1SCC(=O)O 8768987 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DFMMHOIWPPDDCP-IBGZPJMESA-N 479.986 1.942 0 40 JDAB CCn1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3 13548392 VBMQAIDCTYNDRQ-LJQANCHMSA-N 465.506 1.590 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(F)cc1 13636438 QVSXOSVFIWCUTL-NRFANRHFSA-N 487.963 1.957 0 40 JDAB CC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc21 14164233 UJCISKFMXTYKCF-QHCPKHFHSA-N 485.562 1.801 0 40 JDAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 14183454 YEMYFTRPEQKPHF-JBEBIEQOSA-N 485.541 1.790 0 40 JDAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc21 18126951 AALNVYWQAWYTIX-UHFFFAOYSA-N 463.538 1.723 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 31647772 DMZULCAAZNBLGN-UHFFFAOYSA-N 478.596 1.322 0 40 JDAB CN(C)c1nc(N)nc(COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)n1 32848654 IZJWTXBLOHOZLM-GFCCVEGCSA-N 474.465 1.435 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H]1CCS(=O)(=O)c3ccccc31)n2C 32865924 RSVYBGQKVNNESZ-KRWDZBQOSA-N 490.607 1.791 0 40 JDAB CN(C)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccccc1Cl 57747859 MPCXGGXPSGVCCI-GOSISDBHSA-N 471.988 1.988 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)N(C)Cc2nc(=O)c3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1 62734750 NGXGIYXASGGINC-KRWDZBQOSA-N 499.593 1.711 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223410020 HOHRJLBPWHOLLO-IBGZPJMESA-N 473.551 1.783 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223988697 AGNKNBHWVFANLB-HNNXBMFYSA-N 459.524 1.393 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 224268601 YHCNKKVIQBPCNJ-UHFFFAOYSA-N 487.575 1.033 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 409146726 VVVJAXYTLBAZKW-YJPXFSGGSA-N 463.826 1.694 0 40 JDAB CN1CCN(CC(=O)N2CCC[C@@H](O)C2)CCOc2ccccc2Oc2ncccc2C1=O 643575106 BEAFFDCQEDDDSX-GOSISDBHSA-N 454.527 1.624 0 40 JDAB CN1CCN(CC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)CC1 643575622 SYXPSNDUSNTTFZ-UHFFFAOYSA-N 472.630 1.540 0 40 JDAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(I)c2)c(=O)n(C)c1=O 2635904 LGQZQUPOYQBNRI-UHFFFAOYSA-N 485.278 1.430 0 40 JDAB COC(=O)c1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc(C(=O)OC)c1 8643584 ROYJSYNQLQLFOW-HSZRJFAPSA-N 453.451 1.974 0 40 JDAB O=C(C1CC1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1 8744941 HOUNHHUFUYVBJS-UHFFFAOYSA-N 477.583 1.329 0 40 JDAB COc1ccc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 9277819 VIMLLVUNGVFAHN-UHFFFAOYSA-N 459.528 1.899 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 9315396 HZNWLXGNPAXCAP-UHFFFAOYSA-N 490.943 1.969 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)n3N)CC2)cc1 9376183 HIUOGAIQXJOWJT-UHFFFAOYSA-N 462.557 1.186 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9468890 XTUXRHSDSREWKT-UHFFFAOYSA-N 475.523 1.525 0 40 JDAB COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1 12875155 VOGUXYYEECPXQO-YJBOKZPZSA-N 450.605 1.135 0 40 JDAB biogenic CC(C)[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12879861 BVOCOEGSXDHYGO-NWVPUUQRSA-N 456.499 1.178 0 40 JDAB biogenic C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)N1CCN(C(=O)c2ccco2)CC1 13130689 MWMMOIWRJJXOLL-HUUCEWRRSA-N 453.451 1.180 0 40 JDAB CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2cc(C)nc3ncnn23)CC1 13564867 FVWDMBNBJZRZLK-IBGZPJMESA-N 457.485 1.543 0 40 JDAB CC(C)C[C@@H](CO)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 13655318 MICNPGBPLIOJGF-ROUUACIJSA-N 451.589 1.737 0 40 JDAB COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCCC1 15614186 NABDCMCNRBJBCT-UHFFFAOYSA-N 481.596 1.837 0 40 JDAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 21066144 ATQAQXHHUJLEAP-AWEZNQCLSA-N 462.553 1.714 0 40 JDAB C[C@@H](OC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)N1CCNC1=O 21601682 BKQWRDGQUYJMLM-CYBMUJFWSA-N 467.525 1.436 0 40 JDAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 23269789 JCBVIKLDRQNRLG-CQSZACIVSA-N 477.568 1.237 0 40 JDAB CCOC(=O)N1CCC(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)CC1 23702583 ROJVCFVGFGBIEM-FQEVSTJZSA-N 481.347 1.953 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 24896530 RDJBVYGOHJVXJT-UHFFFAOYSA-N 496.611 1.068 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Cl)s2)cc1 58278499 ZKXUGXAOYVDPLT-UHFFFAOYSA-N 451.979 1.247 0 40 JDAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2coc3ccc(OC)cc3c2=O)o1 96221335 SDKVWQVEAXJXIR-MRXNPFEDSA-N 471.462 1.988 0 40 JDAB biogenic COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100537574 UHMDDADXRUDLBO-LNRZKFEESA-N 452.507 1.313 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1 100773498 OTQLGYPCGBVSIL-LVEJAMMSSA-N 498.621 1.683 0 40 JDAB CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 144874770 ZGVUPMJCZYBIDI-JMLLCIOISA-N 469.511 1.257 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222602950 CPTMTRBPEWNVKK-HNNXBMFYSA-N 481.546 1.772 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222863053 LVRLVJINBQDIBI-INIZCTEOSA-N 480.562 1.610 0 40 JDAB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)N1CCCC1 224223683 STODKQQIRWTFHX-UHFFFAOYSA-N 495.623 1.839 0 40 JDAB CCOc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224238243 ZFUGBZUGCLYTMF-UHFFFAOYSA-N 499.611 1.297 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224271923 FAMVXWNTTVVFFY-UHFFFAOYSA-N 495.623 1.533 0 40 JDAB COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225674417 WZDNZPSFJXGQAE-INIZCTEOSA-N 473.551 1.782 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)C[C@@H]1n1cnc2c(N)ncnc21 257237851 HIMNEOFNJINWNA-SBUREZEXSA-N 496.524 1.259 0 40 JDAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643565737 LZNMVSAOIRQKMJ-OALUTQOASA-N 458.559 1.083 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(S(=O)(=O)c1cccnc1)C2 1549167658 QWCVGHZSWNJWKK-JOCHJYFZSA-N 497.621 1.247 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccco1 1808908 CXHCHCMYVUBLIC-KRWDZBQOSA-N 454.748 1.912 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)n2CCC 6134860 WGWMORIKADDUPK-UHFFFAOYSA-N 491.570 1.704 0 40 JDAB Cc1nc(SCC(=O)NC(=O)NC2CCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8762569 VPQXZXYMGOHULT-UHFFFAOYSA-N 462.576 1.705 0 40 JDAB C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1 9013520 QSDALNKTMACYSH-KKSFZXQISA-N 492.532 1.714 0 40 JDAB biogenic O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9127569 DEIAIICLLXLSGA-NRFANRHFSA-N 495.561 1.164 0 40 JDAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9318627 DITRIBBCCIYTHU-YSSFQJQWSA-N 478.505 1.054 0 40 JDAB biogenic O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9338565 IHICZDZHHDGNLH-GOSISDBHSA-N 486.422 1.952 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9376151 ULXHECVKNXVNQW-FQEVSTJZSA-N 478.592 1.537 0 40 JDAB CCCCN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(CCC)c(=O)[nH]c1=O 9633992 NEXRJHMXXRNBIS-UHFFFAOYSA-N 472.542 1.773 0 40 JDAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 9743855 FQBSEOPVABVFFI-OAQYLSRUSA-N 487.534 1.981 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1 9806653 ILSZHOLQDCMYCZ-IBGZPJMESA-N 459.568 1.714 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1 9807038 YGPMMUZFDYCABR-MRXNPFEDSA-N 451.570 1.385 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)cc1 10391948 VOXWZWDQNCJVSM-UHFFFAOYSA-N 468.539 1.465 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12675533 ZSJQOCHXWJIJPX-FQEVSTJZSA-N 497.570 1.638 0 40 JDAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 14164267 XCQWJVLMNCMBIG-IRXDYDNUSA-N 499.636 1.355 0 40 JDAB CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 15279853 OJBIVNJMFFQBCM-UHFFFAOYSA-N 467.588 1.627 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959760 MIOWLQZLZJKGOI-XLFDCAGXSA-N 463.490 1.334 0 40 JDAB C[C@@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16024995 KMYUCEWSWQJKDB-AVWHDBODSA-N 484.350 1.793 0 40 JDAB CCOC(=O)[C@@H]1C(c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 18996318 HLCIYRCTLAERSO-NKPGLDSYSA-N 489.365 1.939 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1)Nc1ccccc1Cl 19539036 DYTUYQLZKIUPQE-UHFFFAOYSA-N 490.029 1.942 0 40 JDAB CCOc1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1OCC 19626309 KFWUQCRRYHKJHA-OXJNMPFZSA-N 464.496 1.399 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)c3cccc(Br)c3)CC2)CC1 20719497 MDTXGDMPJBGHAU-UHFFFAOYSA-N 458.378 1.405 0 40 JDAB C[C@@H](NC(=O)COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br)C1CC1 21625966 WKNDWRBRQZAFAA-WBMJQRKESA-N 489.388 1.440 0 40 JDAB CSCC[C@H](C(=O)OCC(=O)NC[C@@H]1COc2ccccc2O1)N1C(=O)c2ccccc2C1=O 23221929 PWECRHKPSCUUKB-CRAIPNDOSA-N 484.530 1.904 0 40 JDAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1 25083170 URKCQRGISFPELU-UHFFFAOYSA-N 458.540 1.750 0 40 JDAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)C1 32913684 AYCJPVRAHMCURY-MRXNPFEDSA-N 463.647 1.341 0 40 JDAB COC(=O)CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 101181757 ZYSOJQMXEAXESM-XGFVZCIESA-N 457.533 1.478 0 40 JDAB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C[C@H]5OC(C)(C)OC[C@]54[C@H]3[C@@H](O)C[C@]12C 119161449 OGGZMHPAAAAXHP-HZXMRGHVSA-N 466.571 1.720 0 40 JDAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(C(=O)OC)c1 223308056 DSERCSXKSKZPNK-UHFFFAOYSA-N 450.469 1.528 0 40 JDAB COc1cccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224474796 ILFWGJCLARGGGX-KRWDZBQOSA-N 464.540 1.679 0 40 JDAB NC(=O)[C@H](NC(=O)c1cnc2c(c1)c(O)nc(=O)n2C1CC1)c1cccc(Br)c1 519920695 BFTPPLXFYRTWRG-CQSZACIVSA-N 458.272 1.551 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1OC[C@H](N)C(C)C)C(=O)O 2037879812 RAZSWTYBOQRRIL-FDRFZEDHSA-N 499.008 1.682 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NC[C@H]3CCCO3)C(C)C)CC2)cc1 4325511 LAWZRWFMAAIMKC-CTNGQTDRSA-N 465.616 1.832 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2)cc1 9334763 WULNRBIYOHXYSP-LPHOPBHVSA-N 467.588 1.516 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9631952 OQAGWFJIEAHRDM-UHFFFAOYSA-N 479.580 1.933 0 40 JDAB CCCCn1c(=O)n(CC(=O)Nc2c(C)nn(C)c2C)c(=O)c2c1ncn2Cc1ccco1 12507665 FHWDBLSDGQSUET-UHFFFAOYSA-N 453.503 1.790 0 40 JDAB Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c12)OC(C)(C)CC3 12886164 YPKACPZKZPTAFQ-NRFANRHFSA-N 474.510 1.925 0 40 JDAB biogenic O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 13128694 WSTHLNSXVGJBLQ-SFHVURJKSA-N 491.591 1.460 0 40 JDAB Cc1ccc(N([C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)cc1 13673304 DIPHAHACDKEABR-LJQANCHMSA-N 479.624 1.991 0 40 JDAB C[C@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 14242547 CNTVVMXHBQTZBE-QWHCGFSZSA-N 481.596 1.373 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 15378668 YMHZCLLWIIXFLS-UHFFFAOYSA-N 462.572 1.508 0 40 JDAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 18056866 KOFZUMKMHXOWPU-WOJBJXKFSA-N 454.527 1.261 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 25055052 AJHWBNDVRSVLNE-SJLPKXTDSA-N 489.550 1.483 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)C2)cc1 26111268 XMOLKIDIJYBWBC-OAHLLOKOSA-N 458.540 1.925 0 40 JDAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)[C@H]1c1ccc(OC)cc1 32722675 HMHGBXJECAKNLD-RCZVLFRGSA-N 486.613 1.388 0 40 JDAB C[C@@H](Sc1nnc([C@H]2CCS(=O)(=O)C2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32777887 ITBSLWSTLGXNIM-ZJUUUORDSA-N 491.517 1.370 0 40 JDAB Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1Cl 35436173 STJDMYZJOABCJN-UHFFFAOYSA-N 450.388 1.775 0 40 JDAB CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2ONC3(C(=O)CC(C)(C)CC3=O)[C@@H]2C1=O 100913190 FOPPSMAMRPSTSJ-STQMWFEESA-N 474.823 1.690 0 40 JDAB CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C\[C@@H](O)COc1ccccc1 195757085 UQZVCDCIMBLVNR-OEPKLSPASA-N 465.568 1.741 0 40 JDAB COC(=O)c1ccc(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)cc1 245229609 BUQOPWHNKSCMEU-CNAKYOPWSA-N 481.549 1.712 0 40 JDAB CCOc1ccc(-c2cc(C(=O)N[C@@H]3CCC[C@@H](N4CCN(C(C)=O)CC4)[C@@H]3O)[nH]n2)cc1 257321709 WCVQBOBMGPNFNQ-UEVCKROQSA-N 455.559 1.651 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1 408654554 KFSPQJNOGYCKOU-AWEZNQCLSA-N 473.869 1.802 0 40 JDAB COc1cc2nc(C)n(CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)c(=O)c2cc1OC 524730790 XHLXMKKRBCIDBX-GJYPPUQNSA-N 454.527 1.582 0 40 JDAB biogenic CN1CCN(C(=O)CN2CCC(C(N)=O)CC2)CCOc2ccccc2Oc2ncccc2C1=O 643566801 KIIWGYLNXPSOJL-UHFFFAOYSA-N 481.553 1.364 0 40 JDAB Cc1c(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc3cccc2c3)cnn1C 2037972619 IUXYFJAPNBIRMY-MOUTVQLLSA-N 463.575 1.148 0 40 JDAB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 8713159 ZNZDBUUCQBDPEQ-UHFFFAOYSA-N 458.496 1.603 0 40 JDAB COC(=O)c1ccc(OC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)cc1 8825147 OQRFHPYCFVFVAG-UHFFFAOYSA-N 487.534 1.919 0 40 JDAB NC(=O)c1nn(CC(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c(=O)c2ccccc12 9795822 DISFACORUTXYMZ-FQEVSTJZSA-N 475.505 1.302 0 40 JDAB CNC(=O)c1c(NC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CCN(C(=O)OC)C2 12361185 QWFFKIGSWUNJOI-UHFFFAOYSA-N 451.526 1.888 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)CC1 12391414 SWSLGGBGVTUSDX-JTQLQIEISA-N 479.324 1.843 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)Nc3ccccc3)CC2)c(C)c1 12631156 GGSITYKYWNRLOG-UHFFFAOYSA-N 465.597 1.968 0 40 JDAB O=C(Cc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12680817 WHOFIQOAOLLJOQ-UHFFFAOYSA-N 473.551 1.040 0 40 JDAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1nc2ccccc2c(=O)[nH]1 12733324 NDECBWARIOKRAZ-KRWDZBQOSA-N 469.567 1.277 0 40 JDAB CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N(C)CC(=O)O)CC1 12867020 XHDMZPRSSGUXHS-JXFKEZNVSA-N 467.588 1.470 0 40 JDAB biogenic COc1ccccc1CNC(=O)[C@@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1 12869782 VOGUXYYEECPXQO-QAPCUYQASA-N 450.605 1.135 0 40 JDAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 12872770 JIYSTGUHCGRENR-SJKOYZFVSA-N 455.558 1.725 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2cccc(C)c2)c(N)n(Cc2ccccc2)c1=O 13057718 QMNQLWBZRIFVQY-UHFFFAOYSA-N 465.462 1.162 0 40 JDAB Cn1c(=O)n(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc21 14731683 LQFHAUZTGXSTKB-UHFFFAOYSA-N 452.496 1.960 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)ccc1C 15335372 QBNNYFGVTAZNCD-UHFFFAOYSA-N 479.603 1.419 0 40 JDAB CC[C@H](NC(=O)Cc1c(C)c2c(OC)cc(OC)cc2oc1=O)C(=O)N[C@H](CCSC)C(=O)O 15969454 IXNFAEJADGPQSR-JKSUJKDBSA-N 494.566 1.878 0 40 JDAB biogenic CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCN(CC)CC3)sc2c1=O 21886416 ZJCVYMINASASRJ-UHFFFAOYSA-N 470.555 1.810 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)cc3C)[C@@H]2SC1 22712388 VIOHAEUPVFQPIE-CVKUXFQVSA-N 476.433 1.073 0 40 JDAB O=C(CN1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1)NC1CC1 22793382 BWBJKDASIFFORJ-AREMUKBSSA-N 461.566 1.530 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCCCc4ccccc4)c(=O)c3s2)C1 67226320 PLALBSNHKCDWPY-GOSISDBHSA-N 482.610 1.955 0 40 JDAB CCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(C)c1 226070506 VTYLDFXXLFJBPX-FQEVSTJZSA-N 462.524 1.981 0 40 JDAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)COC)CC2=O 253398787 HMUZMWXTEAYSCV-OPCATCLCSA-N 473.570 1.228 0 40 JDAB Cc1c(C)[n+]([O-])c([C@H](c2cc3ccccc3nc2N(C)C)C2C(=O)N(C)C(=O)N(C)C2=O)n1C 524732390 YBKGWWXTPFWRHT-GOSISDBHSA-N 464.526 1.688 0 40 JDAB Cc1nc(CCNC(=O)[C@H]2CN(Cc3ccnc(N4CCOCC4)c3)CC23CCOCC3)no1 2056225336 LMXWONFWPCRNOU-HXUWFJFHSA-N 470.574 1.197 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 2644392 SHQHJGJWHASRQM-UHFFFAOYSA-N 474.543 1.597 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2cccc3nsnc23)c1C 3345693 DIJBCJZMZBQHTN-ZDUSSCGKSA-N 480.568 1.849 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 3373861 CGCIXLBLWIWGKO-NRFANRHFSA-N 492.506 1.671 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)NCc3ccccn3)C2)cc1 9061051 ZGLGOUHKTRUGCV-IRXDYDNUSA-N 460.556 1.312 0 40 JDAB CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)O)c(=O)n3CC(=O)Nc2nccs2)CO1 9410601 RMIWVUYOXRZDCH-UHFFFAOYSA-N 450.498 1.256 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 9441462 QRVQTTXLRBNSRP-HZPDHXFCSA-N 454.545 1.662 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 9530512 JJBLFBXZRWWJMN-MOPGFXCFSA-N 498.540 1.031 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10232350 RZORLHIPCPRECO-SFHVURJKSA-N 466.410 1.923 0 40 JDAB COc1ccc(-c2nc(SCC(=O)Nc3cc(C)on3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758161 CVVLJAYYPDIJHK-UHFFFAOYSA-N 468.495 1.730 0 40 JDAB CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc21 13002156 DRDBWENMAROXKL-UHFFFAOYSA-N 460.531 1.885 0 40 JDAB COc1ccccc1CCNS(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1C 13690920 ZSAFMFVMEHRCBC-OAHLLOKOSA-N 452.554 1.837 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)NC(=O)NC1 16250273 XIORPBARGGKGMH-UHFFFAOYSA-N 499.545 1.720 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O 20451127 XSUFMMOASQOHHX-UHFFFAOYSA-N 473.548 1.926 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)c(C)c1 22609458 AOAFLLFMACKVRV-HXUWFJFHSA-N 481.553 1.010 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 23079903 MWGDTQKGHVURJD-UTKZUKDTSA-N 483.612 1.887 0 40 JDAB COc1ccccc1OCC(=O)N1CCN(c2nnc(SCC(=O)NC(C)C)s2)CC1 23141794 DXGKQSGOIHSQMQ-UHFFFAOYSA-N 465.601 1.891 0 40 JDAB C[C@@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 32759220 FZALEBQIVUEJIX-NSHDSACASA-N 479.784 1.349 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)c3s2)C1 33141262 FXNJIYJKXGUEJY-HNNXBMFYSA-N 498.565 1.251 0 40 JDAB CC(C)(C)OC(=O)N1CCN(CCNC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)CC1 58158137 KCITUDRRXWSCNC-UHFFFAOYSA-N 461.563 1.833 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1 95352938 JQWJELHYAHIITD-BGYRXZFFSA-N 452.555 1.727 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 101835105 XPHHBGJNUUCUOM-ROUUACIJSA-N 481.553 1.331 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC(N)=O)C2=O)o1 108123027 LXORLSUTHZHZEP-AWNIVKPZSA-N 463.830 1.685 0 40 JDAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C)CC1 223993996 TYTCAGDKUGISEB-OAQYLSRUSA-N 494.639 1.502 0 40 JDAB O=C1N[C@H]2OCCC[C@H]2C2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)N1 257299215 RPDNTYOARXRZJL-QTFLOAFCSA-N 464.569 1.709 0 40 JDAB COc1ccc(CN2[C@@H]3CN(Cc4ccc(S(C)(=O)=O)cc4)C[C@@H]3OCCS2(=O)=O)cc1 1534645812 HSDXHVQXHPDPNS-YADHBBJMSA-N 480.608 1.514 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNc3ccccc3)c3ccccc3)[C@H]2SC1 1569985932 AXUWIPGJDGPLDT-DNVFCKCGSA-N 480.546 1.715 0 40 JDAB C[C@@H](CSc1nc2ccccc2o1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 8709726 ZMFKZJUKLMYDAH-CYBMUJFWSA-N 456.528 1.830 0 40 JDAB CC(C)OC[C@H](O)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 9089494 NXZBCYQKUGYPHF-LJQANCHMSA-N 455.559 1.668 0 40 JDAB O=C(CN1C(=O)COc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9223507 KJYUPYJASQLRKD-UHFFFAOYSA-N 455.536 1.434 0 40 JDAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1 9359231 RPWGFVLRWCOKSN-UHFFFAOYSA-N 451.574 1.742 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9501386 QYPVPNNBIPSXBT-KRWDZBQOSA-N 475.523 1.420 0 40 JDAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9593036 IQNANUJRLHBXIC-UHFFFAOYSA-N 450.488 1.590 0 40 JDAB O=C(Cn1nc2c(=O)n(-c3ccc(F)cc3)ccn2c1=O)N1CCN(c2ccc(F)cc2)CC1 12415571 MUAIWDACLHUXBG-UHFFFAOYSA-N 466.448 1.274 0 40 JDAB CCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)CC1 13371899 DANHYHMHZDIHOU-ROUUACIJSA-N 462.565 1.284 0 40 JDAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(c2cc(C)nc3ncnn23)CC1 13565673 WTEZATIAXFQQDQ-LJQANCHMSA-N 451.531 1.274 0 40 JDAB COc1cccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 13609668 FOAJHYXYDNHANI-KRWDZBQOSA-N 459.568 1.917 0 40 JDAB CCOC(=O)C1=C(COC(=O)Cn2c(C)csc2=O)NC(=O)N[C@H]1c1ccc(OC)cc1 16046090 BIQSGEZHTGLVDL-SFHVURJKSA-N 461.496 1.641 0 40 JDAB Cc1cccc(C(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 24925875 WURLIGLUWIOLAC-UHFFFAOYSA-N 473.551 1.419 0 40 JDAB Cc1ccc(CNC(=O)Cn2nc3n(CCC(=O)NC(C)C)c(=O)c4ccccc4n3c2=O)cc1 33291909 QVZSJIFKUQKFQA-UHFFFAOYSA-N 476.537 1.350 0 40 JDAB O=C1OCCN1c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 58160189 HZPUTAHMOULLHS-UHFFFAOYSA-N 467.525 1.465 0 40 JDAB COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)CC1=O 58355027 MXYRHTWJWOYFEG-SFHVURJKSA-N 475.549 1.937 0 40 JDAB COc1cc2nc(N3CCN(C(=O)[C@H]4CO[C@H]5CCCC[C@@H]5O4)CC3)nc(N)c2cc1OC 85650608 RXUYNJOXYUSQEV-ABSDTBQOSA-N 457.531 1.604 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1 96908355 OPWPORHZJGZJJY-UHFFFAOYSA-N 470.574 1.145 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)c1 139110704 JEXOEZGDXXNKBD-HNNXBMFYSA-N 471.466 1.388 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222817969 SCUGWONXMLCPCK-HNNXBMFYSA-N 459.524 1.393 0 40 JDAB O=C(COc1ccc(N2C[C@H](C(=O)NCCN3CCOCC3)CC2=O)cc1)NCc1ccccc1 408583082 YTAXTACFVKLBMD-OAQYLSRUSA-N 480.565 1.183 0 40 JDAB Cn1c(=O)nc(O)c2cc(C(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cnc21 514475983 DOIJXAXQIIZZCI-UHFFFAOYSA-N 451.527 1.535 0 40 JDAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 575426190 OEPKAWUOYPGTGV-MRXNPFEDSA-N 452.510 1.411 0 40 JDAB CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 850067 ODQJOFOVRBLJQQ-HNNXBMFYSA-N 454.508 1.698 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2C1=O 3297155 ZYFYILODNKNGBX-YVEFUNNKSA-N 466.899 1.207 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)C2=O 3327795 ZHHXPOXDBBBKIB-YCRPNKLZSA-N 464.544 1.147 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(=O)N3)cc1 3624311 DGBDBWXARNJPEK-OAQYLSRUSA-N 490.394 1.683 0 40 JDAB O=C(N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 4552273 QHPSWBYUIKSQHA-UXHICEINSA-N 452.467 1.765 0 40 JDAB O=C(CNC(=O)C(=O)NCCC1=CCCCC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8718675 DDNVIKUVKZQOET-UHFFFAOYSA-N 462.572 1.533 0 40 JDAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 9255890 XGIMXOYQZKHDMV-KBMIEXCESA-N 465.506 1.931 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c2)CC1 9630742 PJIAIEOHOBNMDX-CSODHUTKSA-N 479.599 1.637 0 40 JDAB Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 9633311 HFSPWPZATSHSLF-UHFFFAOYSA-N 463.523 1.437 0 40 JDAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 9642431 PHBJPFDQCVZERW-KRWDZBQOSA-N 481.596 1.294 0 40 JDAB Cn1ccnc1SCc1cc(=O)c(OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)co1 9712947 WZYFWSXTDKXSGS-UHFFFAOYSA-N 491.547 1.906 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764243 UURWXUMZAZCPBJ-FQEVSTJZSA-N 481.958 1.934 0 40 JDAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 9876812 YHRRXBIGYBABHI-BTYIYWSLSA-N 469.510 1.690 0 40 JDAB O=C(COC(=O)c1ccc(Cl)nc1)NCCNC(=O)COC(=O)c1ccc(Cl)nc1 10805906 JZBNADCOGVFNIM-UHFFFAOYSA-N 455.254 1.030 0 40 JDAB CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 11407518 JIVJYCWANYKFPW-UHFFFAOYSA-N 490.534 1.861 0 40 JDAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)cc12 12852163 MUFWEFFVKPXRLN-UHFFFAOYSA-N 492.627 1.646 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)C2=O)cc1OC 12939719 NSNZQSPCIIEJGM-NRFANRHFSA-N 461.496 1.513 0 40 JDAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1S(=O)(=O)N(C)C 13040865 NDYQVULJONUBPK-UHFFFAOYSA-N 473.598 1.154 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 13150943 QPFREVMXMGVUPM-KRWDZBQOSA-N 469.947 1.535 0 40 JDAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)cc1 14607025 BEFGFIMUOAZCAR-FQEVSTJZSA-N 452.490 1.789 0 40 JDAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 17760216 QENWYBJSOATMMX-MRXNPFEDSA-N 487.534 1.644 0 40 JDAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(-n2cncn2)cc1 18159867 WPUKVGCNQRNKMU-OAHLLOKOSA-N 457.512 1.536 0 40 JDAB COc1cc2c(cc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1)CC2 19796960 ATDLVDMHJNSNII-RXVVDRJESA-N 451.566 1.701 0 40 JDAB CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 20676730 CPWPCMSIYIPNNY-HSZRJFAPSA-N 481.572 1.866 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C1=O 23079775 AZRRFJJPEQSRQZ-FQEVSTJZSA-N 496.998 1.702 0 40 JDAB Cn1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)c4c(Br)cccc43)CC2)c1 32935404 JCDWYFDYFJGLGU-UHFFFAOYSA-N 467.345 1.281 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(NS(=O)(=O)c3ccccc3)CC1)n2CC 40033570 HRHGZRMJDLYZAA-UHFFFAOYSA-N 488.614 1.649 0 40 JDAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(C(=O)c4cc(C)no4)CC3)nc12 40149152 CZHXMWUPKNKAKD-UHFFFAOYSA-N 497.581 1.929 0 40 JDAB CNS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccc(C)cc2)N2CCOCC2)cc1 40156751 ICZFVJAVWGZIQY-HXUWFJFHSA-N 453.586 1.255 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)ccc21 100876985 OWUNGRZFGYMIGG-MRCUWXFGSA-N 463.537 1.876 0 40 JDAB CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)c4)cc3cc2C[C@H]1O 253599236 OHVJCFZJKPEJRL-GXPUJQSHSA-N 458.463 1.698 0 40 JDAB biogenic CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)[C@@H](O)[C@H]1O 257202398 ALPWXYNAYFQPFN-GJJHYRHESA-N 498.540 1.054 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)c1 3292041 PDZIYMNVSXSAGH-UHFFFAOYSA-N 452.606 1.840 0 40 JDAB CCCCN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CCC)c(=O)[nH]c1=O 3328300 APTVXPAWUWYEOB-OAHLLOKOSA-N 485.541 1.486 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)C[C@H](C)O1 6552709 KYFIKTBEIFAWKT-ZQDZILKHSA-N 467.009 1.936 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2cccnc2OCC)c(=O)[nH]c1=O 8824596 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HDGJFASEZWDWLL-IBGZPJMESA-N 479.624 1.881 0 40 JDAB COc1cc(Br)c(CC(=O)OCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)cc1OC 29503803 HIQFYIGEUUBNRT-GOSISDBHSA-N 493.310 1.832 0 40 JDAB O=S(=O)(CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 32652422 KAFZBCCUAUFBPN-UHFFFAOYSA-N 486.999 1.891 0 40 JDAB COc1ccc(CNC(=O)Cn2nc3c(N4CCN(c5ccccc5C)CC4)nccn3c2=O)cc1 49400133 IJVDDNHDIRZBKL-UHFFFAOYSA-N 487.564 1.851 0 40 JDAB COc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)CC2=O)c(OC)c1 49580870 CQQNFMLYPINUQT-HXOBKFHXSA-N 495.532 1.568 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2ccccc24)c1 107368314 KVEPHZKIDCJWCD-JFIYKMOQSA-N 466.471 1.960 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 113482045 WYKHSQWFTPPUHP-KBPBESRZSA-N 478.621 1.572 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1 224241838 HXERKFDSYQRPBT-UHFFFAOYSA-N 475.976 1.771 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@H]4CCCNC4)CC3)n2)[nH]n1 257245391 IPHAQCBALVUKQR-FQEVSTJZSA-N 481.649 1.784 0 40 JDAB CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC 408591122 IRAUDACODMMPHY-VZUCSPMQSA-N 457.233 1.377 0 40 JDAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OCCCNC1=O 643566680 WQXUZBJICBXATI-JXFKEZNVSA-N 484.528 1.077 0 40 JDAB CN(C)S(=O)(=O)N1CCC2(CC=CCNC(=O)c3ccccc3OC[C@H]3CCCN3C2=O)CC1 2037819028 LJRBTBDCQOJVGC-LJQANCHMSA-N 490.626 1.635 0 40 JDAB CCc1ccc(OC[C@@H](N)C(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c1 2037879683 LGEGKNCKVNDOBC-QYZOEREBSA-N 451.564 1.317 0 40 JDAB Cc1cnc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)cn1 2037946913 YQPMSBJAYSGXFB-LEWJYISDSA-N 468.554 1.213 0 40 JDAB COc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc(OC)c1OC 2261007 CRMSIJQZJXZXMO-UNOMPAQXSA-N 451.504 1.984 0 40 JDAB O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 2663695 DATVXGHPKXCDQM-UHFFFAOYSA-N 456.476 1.711 0 40 JDAB Cc1c(C)c2c(OCC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)cc3c(c2oc1=O)CCC(C)(C)O3 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CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1 10753379 MENWBTPFZBITHH-HNNXBMFYSA-N 478.596 1.258 0 40 JDAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)C1 12532176 RMMPOPAAZNBXRM-GASCZTMLSA-N 481.586 1.674 0 40 JDAB C[C@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12690036 CKIDHUZRHRUAGT-AWEZNQCLSA-N 466.589 1.928 0 40 JDAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(N)=O)c1 12693234 RDFYKWBFGZUHLU-UHFFFAOYSA-N 468.919 1.705 0 40 JDAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1 12750640 YTSJWXBHLVNSCE-CYBMUJFWSA-N 452.460 1.836 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCN(CCOc2ccccc2)CC1 12939220 VQKUTGIWNBUDCU-UHFFFAOYSA-N 486.594 1.315 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)c(OC)c2)C1=O)[C@H]1CCS(=O)(=O)C1 13041245 LCOOQRWVTFZZRZ-DDVAMESESA-N 481.571 1.285 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 13688605 GVYNPUUPYGUEAK-UHFFFAOYSA-N 467.569 1.275 0 40 JDAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CC(=O)N5CCOCC5)nnc4c23)CO1 13690083 VNSWXEUMBDRCFO-UHFFFAOYSA-N 484.582 1.712 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 15718426 BARCMPQTQPPOGL-UHFFFAOYSA-N 477.608 1.927 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)CC1 15905651 JNTKIPINKPMEEC-MTXNFPGFSA-N 468.510 1.232 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)cc1 16954121 LHXAANDDFYNYJK-UHFFFAOYSA-N 460.446 1.983 0 40 JDAB CCOC(=O)C1CCN(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)CC1 21136517 ZRXCWPLSVRPOMM-CMJOXMDJSA-N 465.547 1.468 0 40 JDAB C[C@H](NC(=O)COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br)C1CC1 21625960 WKNDWRBRQZAFAA-BLLLJJGKSA-N 489.388 1.440 0 40 JDAB COCCN(C(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 21758609 YQQSQTQXFUHVDW-UHFFFAOYSA-N 480.949 1.812 0 40 JDAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1 24002117 YDVTYRHZLFXRPE-IEBWSBKVSA-N 453.992 1.524 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CCOCC3)nc1)n2C 24904415 MTAONJWECFZBLD-UHFFFAOYSA-N 472.571 1.627 0 40 JDAB O=S(=O)(c1ccc(OC[C@H](O)CN2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1 25329403 HFTBUYNKBZOJMS-LJQANCHMSA-N 496.029 1.923 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCCOCCOCC2)cc1 27528310 YEZRHXHJVICPDC-HSZRJFAPSA-N 476.595 1.777 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 38784324 YASLSTCMSVFOFU-QHCPKHFHSA-N 477.565 1.367 0 40 JDAB COc1cc2nc(C)n(CC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)c2cc1OC 79494624 WXSUWNDQJSSIAA-UHFFFAOYSA-N 451.527 1.504 0 40 JDAB Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 95476600 ZGCCEWSMASDOIH-UHFFFAOYSA-N 467.492 1.659 0 40 JDAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 96221538 HGWJIRWBIRIVAA-HBFSDRIKSA-N 464.522 1.356 0 40 JDAB biogenic COCCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(S(N)(=O)=O)ccc21 100872968 PBFMUQQRTUENTG-LNVKXUELSA-N 488.547 1.391 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222841475 MNZHOLWPJOVQBA-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1 408587584 BPOANTSYSWRYPG-UHFFFAOYSA-N 459.996 1.588 0 40 JDAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575426552 VNZHETUKWFLKCI-MOPGFXCFSA-N 468.553 1.002 0 40 JDAB CN(C)c1ccc(CN2CCCOc3ccccc3CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2)o1 1615151953 ADOQXKFZUNTXGL-SAZLYLDSSA-N 492.613 1.413 0 40 JDAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1 667603 WIFLNEGYSQEVCP-UHFFFAOYSA-N 468.572 1.906 0 40 JDAB CCn1c(SCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nnc1-c1ccco1 9283565 PNTIIESQLZTBFH-UHFFFAOYSA-N 490.542 1.175 0 40 JDAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O 9442022 NGAOITLNVJZDAK-HXUWFJFHSA-N 464.931 1.113 0 40 JDAB COc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 9510825 BSFSGTOPYBBIRO-QFIPXVFZSA-N 491.548 1.942 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C 9577707 LPSACBGIGBIQMU-HXUWFJFHSA-N 479.530 1.312 0 40 JDAB NC(=O)C1(N2CCCCC2)CCN(C(=O)CCCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 9589584 GXTNAHCIKXSYPB-UHFFFAOYSA-N 469.586 1.583 0 40 JDAB O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9671848 MBDMNPGIDGVBEA-UHFFFAOYSA-N 487.456 1.834 0 40 JDAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12789817 PDDYAHNLEVVGNE-ISKFKSNPSA-N 465.550 1.881 0 40 JDAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12983247 TTZAEGZMSCBNIG-UHFFFAOYSA-N 463.462 1.765 0 40 JDAB CCCCn1c(N)c(N(CCC)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O 13073319 NGUDSNXJWKADDI-UHFFFAOYSA-N 477.587 1.760 0 40 JDAB CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(OC)cc1OC 13126981 OONRFAPDKNLTGD-SFHVURJKSA-N 462.480 1.814 0 40 JDAB CCCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=O 14234964 VEQLVOJNCLXIQB-CYBMUJFWSA-N 455.562 1.122 0 40 JDAB COC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 14248734 LTLGCLFQVJXQKY-AWEZNQCLSA-N 494.595 1.779 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O 14624315 PCFFFFIFDMUCNW-GOSISDBHSA-N 471.558 1.255 0 40 JDAB COC(=O)c1sccc1S(=O)(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 15545425 VPPAMOAVMDEQKA-UHFFFAOYSA-N 453.542 1.631 0 40 JDAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 15613913 CVMLSXVIZJXRPM-XMMPIXPASA-N 453.495 1.982 0 40 JDAB CC(=O)Nc1nc(SCC(=O)NC[C@@H]2CCCO2)[nH]c(=O)c1NC(=O)c1cccs1 15961073 RCRZGHDQLOUDDX-NSHDSACASA-N 451.530 1.429 0 40 JDAB CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)CC1 20049911 IYKBQNYRWMWOPB-UHFFFAOYSA-N 475.030 1.775 0 40 JDAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)c1 21713930 YLLAVCLAYSYRBL-UHFFFAOYSA-N 451.458 1.409 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cnn(Cc4ccccc4Cl)c3)CC2)cc1C(N)=O 22023694 COFDGXIIIPRXFC-UHFFFAOYSA-N 490.973 1.169 0 40 JDAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1 22232730 YRDGJEXVOYZHLD-UHFFFAOYSA-N 463.531 1.895 0 40 JDAB COc1ccccc1CNC(=O)COC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 32957330 BZOICCSBASAQBH-LJQANCHMSA-N 470.522 1.963 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(F)cc4)c(=O)c3s2)C1 33141269 VKTUYAXBZTVYJX-OAHLLOKOSA-N 472.546 1.661 0 40 JDAB COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(F)cc3)N2C)CC1 35442541 JZNXJDHTWLYMLS-XJUOHMSHSA-N 474.577 1.391 0 40 JDAB biogenic,in-vitro C[C@]1(C(=O)NCCS(=O)(=O)N2CCN(C(=O)[C@@]3(C)CC3(Cl)Cl)CC2)CC1(Cl)Cl 40156119 HQGGCSFTFHEFCZ-ZIAGYGMSSA-N 495.256 1.744 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 58196012 WDFFGWIEAXQKIV-OAQYLSRUSA-N 468.510 1.636 0 40 JDAB CCn1cc(C(=O)NCC(OC)OC)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338597 OHTASKZJWQVNBG-UHFFFAOYSA-N 479.603 1.379 0 40 JDAB Cn1nc(N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2)ccc1=O 90592480 OWSZLAVCFDFGGW-UHFFFAOYSA-N 469.527 1.226 0 40 JDAB Cn1c(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)nc2c1c(=O)[nH]c(=O)n2C 95926540 MLENXAUSLPGYSZ-FLIBITNWSA-N 457.903 1.479 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2cccc3ccccc23)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 106384313 TWFPJHVIRXYIGJ-QWQGWLCTSA-N 473.478 1.875 0 40 JDAB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@]4(O)C[C@@H](O)C[C@H]5OC(C)(C)OC[C@]54[C@H]3[C@H](O)C[C@]12C 119232618 YYQHRUMBJYAHKE-FEFJOMAQSA-N 468.587 1.511 0 40 JDAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)s1 225114787 FMBAZHNTJMJTCP-UHFFFAOYSA-N 460.559 1.751 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)cc1Cl 408589485 FUWLZBHJYNBJAC-UHFFFAOYSA-N 483.974 1.977 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 408593850 OOJPRNCQXXDOAV-QGZVFWFLSA-N 475.567 1.744 0 40 JDAB COC(=O)c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(Cc2cccc(C(=O)OC)c2)C3)c1 514290042 RWPKBCAMJMECSD-DNQXCXABSA-N 479.577 1.765 0 40 JDAB biogenic,in-vitro COC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524732018 UASJZAMDDWIIEB-IBGZPJMESA-N 451.479 1.863 0 40 JDAB biogenic CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1cccnc1)C2 1549167044 KUDDFVZMQOTKIK-QFIPXVFZSA-N 461.566 1.698 0 40 JDAB CCN(CC)C(=O)CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1 2037879261 JUKFKXPBIHXJSQ-RUZDIDTESA-N 456.587 1.822 0 40 JDAB CCN(C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1 2642805 HOTLYXHKNGRNLG-RXVVDRJESA-N 498.557 1.473 0 40 JDAB O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 4411629 CSMNWXXWRFQOSX-FQEVSTJZSA-N 477.558 1.471 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCCC2)c1 6577667 FUAGSFZXJCQHSI-UHFFFAOYSA-N 470.555 1.738 0 40 JDAB aggregator CCn1c(=O)c(C(=O)CNc2ccc(S(C)(=O)=O)cc2)c(N)n(Cc2ccccc2)c1=O 9509535 HQOKBCQCYFMTOD-UHFFFAOYSA-N 456.524 1.359 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2)c1 9576845 YUYFWAPUUYGKSA-LJQANCHMSA-N 465.503 1.004 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)c1 9577743 YJIQYUNUBUHLPY-HXUWFJFHSA-N 463.531 1.612 0 40 JDAB CN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CCS(=O)(=O)C1 9647309 PCVNLTLMLYHSHE-UFUQCMIWSA-N 498.623 1.453 0 40 JDAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(=O)c2cccs2)CC1 9951310 IEDGRSZYDQMRFA-UHFFFAOYSA-N 478.596 1.166 0 40 JDAB Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 12166293 IZJRKGPVIGXXOY-UHFFFAOYSA-N 459.499 1.723 0 40 JDAB COc1ccc(-n2nnnc2C2(N3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)O)[C@@H]5C3=O)CCCCC2)cc1 12371053 DJVBNMPYSWDCFZ-OIMFZILRSA-N 451.483 1.697 0 40 JDAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13015201 CZRWJZPFJBFRLN-UHFFFAOYSA-N 499.545 1.648 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCCCc1ccccc1 13690013 ORAONCJQHYTRDX-OAHLLOKOSA-N 452.554 1.919 0 40 JDAB CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1 14800291 JQWRCKQMUQSQOD-UHFFFAOYSA-N 467.588 1.293 0 40 JDAB CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccco1 18249461 VXMAMGZOGIDKBT-IBGZPJMESA-N 477.495 1.281 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccccc1OC 19817964 CNFBMWVPTWZGRB-PKTZIBPZSA-N 494.548 1.948 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCc2cn3cc(Cl)ccc3n2)c1 23043406 QOAGTRYWHDJXRK-UHFFFAOYSA-N 450.904 1.711 0 40 JDAB O=c1n(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)nc2n1CCCCC2 24601532 KPZUNIDDYJHQKN-UHFFFAOYSA-N 470.393 1.498 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 26179567 QJYLKLQNULIMFK-UHFFFAOYSA-N 483.587 1.630 0 40 JDAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 32808765 BWHHTWXHWAFFBP-UHFFFAOYSA-N 462.553 1.629 0 40 JDAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S 35590888 UULCACGJHWSRRB-OTVISBKVSA-N 470.551 1.495 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC(c3nc(C)no3)CC2)c1 40156458 QMCLOMGCMNYMKK-UHFFFAOYSA-N 463.560 1.545 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(c4ccc(O)cc4)CC3)CC2)cc1 58137350 AYALMODMVJOKIJ-UHFFFAOYSA-N 458.584 1.356 0 40 JDAB COCCOc1cccc(CNC(=O)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1 65593591 VIGQCNMPAIVCSU-UHFFFAOYSA-N 469.947 1.870 0 40 JDAB COc1cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)ccc1OC(C)C 96116346 DFFACUWXRFJUEX-UHFFFAOYSA-N 460.435 1.965 0 40 JDAB biogenic CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223254418 GQUVTEONUKRXDN-OAQYLSRUSA-N 461.584 1.663 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 223415032 GHNJDJMWAUMBCI-JTQLQIEISA-N 490.585 1.614 0 40 JDAB COC(=O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1C 225515807 GZIRYZDJICEUTR-UHFFFAOYSA-N 452.554 1.785 0 40 JDAB Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1 225519862 VOFFUHCODODBOA-UULNXAQQSA-N 468.476 1.521 0 40 JDAB biogenic,in-vitro CNC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)NCc2cc(NC(C)=O)ccc2OC)C1 257204326 ATZUAIVXWRWQNQ-DEOSSOPVSA-N 453.543 1.445 0 40 JDAB CCc1nc2ccccc2n1CCC(=O)N1CCC[C@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2 257214366 CLSQVLMMIOTDNU-VWLOTQADSA-N 465.554 1.773 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(F)cc2)cc1OC 408621342 RMMBGDBFRMBRLR-UHFFFAOYSA-N 481.546 1.487 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 409389280 GZNWGZXYJBLPDZ-UHFFFAOYSA-N 453.542 1.444 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1OC 524731449 YJHMXYBODMKTKR-XWSJACJDSA-N 484.553 1.374 0 40 JDAB biogenic COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1 575425544 ZRWIQYVZXDNMSN-OAHLLOKOSA-N 454.526 1.422 0 40 JDAB Cc1cnn(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)c1 585285798 UAEMAOUIXNGBAV-QHCPKHFHSA-N 460.506 1.256 0 40 JDAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O 2636701 SUAMSLKUNOXZLF-GOSISDBHSA-N 481.328 1.502 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)o2)cc1OC 3304729 BOAATSFEKFGRTH-UHFFFAOYSA-N 478.552 1.852 0 40 JDAB NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12 4030380 HXACPIZZXSLUIW-LJQANCHMSA-N 476.562 1.603 0 40 JDAB N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ncccn2)c1 4259366 XUVOAEDUQFWRJE-ZJIFWQFVSA-N 452.456 1.442 0 40 JDAB biogenic,in-vitro NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 9120024 QMKKUSOBPMEHRW-UHFFFAOYSA-N 491.541 1.227 0 40 JDAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nnc1C1CC1 9496392 VXGFAEUVUYUXEL-UHFFFAOYSA-N 461.613 1.806 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1C 9577406 OQXGUJLJSPVFLP-OAQYLSRUSA-N 475.567 1.482 0 40 JDAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9699352 NXGROVUTFQPUDS-UHFFFAOYSA-N 455.500 1.259 0 40 JDAB CNS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 9703939 GRPIUUPFEVVLJH-HUUCEWRRSA-N 467.569 1.645 0 40 JDAB O=C1C(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1 9730152 XVRYVYNTUYJEQG-SFHVURJKSA-N 465.572 1.626 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)CC2)cc1 10289211 BLVHSOHMSXNCEC-UHFFFAOYSA-N 495.623 1.298 0 40 JDAB Cc1ccc(OC[C@H](O)Cn2c(N3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10386139 OGJWHYNHCCDTPN-MAUKXSAKSA-N 455.559 1.727 0 40 JDAB Cc1ccc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 11401716 LQNMNFIDHADHQU-MRXNPFEDSA-N 490.534 1.606 0 40 JDAB CCn1c(CCC(=O)N2CCN(CCOc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21 12556629 RUCDZOKUAFFIAN-UHFFFAOYSA-N 485.610 1.859 0 40 JDAB CC[C@]1(C)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O 12898992 ODYFBQUWHPQIHR-QFIPXVFZSA-N 462.572 1.718 0 40 JDAB COCC(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 13083776 IHZZNNCUSIMUCO-UHFFFAOYSA-N 450.517 1.110 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc2c(c1)OCCO2 13117677 IIOPXHOFYDKWPD-UHFFFAOYSA-N 475.523 1.174 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCS(=O)(=O)C1 14237357 PDEXFMNEBSVBDG-WMZOPIPTSA-N 486.612 1.442 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)s1 14245632 VBDZBSRSOPTZAL-IYBDPMFKSA-N 453.586 1.455 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 14697332 VOZFSTTZVGGDLP-UHFFFAOYSA-N 496.611 1.134 0 40 JDAB Cc1ccc(C(=O)OCC(=O)N(C)Cc2ccsc2)cc1S(=O)(=O)N1CCOCC1 18226471 TVWBJDZWYFROGF-UHFFFAOYSA-N 452.554 1.893 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 20031555 LXHAIQNTLRWNQG-QFIPXVFZSA-N 487.603 1.848 0 40 JDAB O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc2c(c1)OCO2 20494109 ZWDJSECQYZMMPC-SFHVURJKSA-N 451.479 1.589 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)c2cc(Br)c(OC)c(OCC)c2)c(=O)[nH]c1=O 21198139 ZIPDUZYCKFEWCO-UHFFFAOYSA-N 499.362 1.992 0 40 JDAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)Oc2ccccc21 22525046 TYGCDZLUOGLPTK-HXUWFJFHSA-N 497.595 1.938 0 40 JDAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 22920071 SGOHLBBRAUIREG-HXUWFJFHSA-N 470.595 1.360 0 40 JDAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1 24696035 OKJRFGCYGQMCGV-UHFFFAOYSA-N 477.587 1.120 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33162297 BMDUIWCLIJQRDE-SFHVURJKSA-N 477.608 1.927 0 40 JDAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccc(OC)c(OC)c2)cc1 36592883 HNUCYPQZFWPBCS-NQIIRXRSSA-N 453.582 1.995 0 40 JDAB CCOC(=O)C1=C(COCCN)NC(COCCN)=C(C(=O)OC)[C@H]1c1ccccc1Cl 38735353 BHRYCUURXPBYOM-GOSISDBHSA-N 467.950 1.222 0 40 JDAB in-vitro CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2OC)CC(=O)N3)CC1 38828242 PMQXCLFRTKDABH-AWEZNQCLSA-N 469.498 1.623 0 40 JDAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 96506684 QHJFLRUUGWSTCX-XSFVSMFZSA-N 473.493 1.959 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2)n(-c2ccccc2)c1=S 104195346 OPAVXZAAPPZDMP-BKZNIZDZSA-N 456.524 1.186 0 40 JDAB CC1(C)C(=O)N2c3ccccc3[C@](O)(C[C@H](C(=O)O)n3cnc4ccccc4c3=O)[C@H]2N1O 108226186 GVRDYBOOMKTYKH-HCLVMJGWSA-N 450.451 1.456 0 40 JDAB biogenic,in-vitro COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)CC1=O 139040023 ISKHRWUFETWYAH-INIZCTEOSA-N 453.451 1.573 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222964845 MFXFRALAKSSBCG-HNNXBMFYSA-N 479.530 1.874 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)S(C)(=O)=O 260717189 ISRPFEPFQAXTLS-GMAHTHKFSA-N 473.595 1.943 0 40 JDAB CCOc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 263586087 PWNCOATXLAOFTP-VQTJNVASSA-N 492.576 1.946 0 40 JDAB biogenic COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1 575423849 RVVVYFFGYXBDAE-HNNXBMFYSA-N 454.526 1.422 0 40 JDAB CCOc1cc(CNC[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585270780 BBOBKEYLDUCCOK-XMMPIXPASA-N 457.575 1.317 0 40 JDAB COc1cccc(NC(=O)N[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](O)[C@H]2c2cnc(C3CC3)[nH]2)c1 2332241794 JAAYYMZWPNITGN-UYWIDEMCSA-N 469.542 1.809 0 40 JDAB O=C(CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1)NC[C@H]1CCCO1 887621 KABPXOPMYUMHMH-MRXNPFEDSA-N 458.519 1.865 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c1 3273582 WJVGAAHRWKPJHV-KPZWWZAWSA-N 456.904 1.558 0 40 JDAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C 4099706 OYGLDMHYKUEEOA-UHFFFAOYSA-N 481.600 1.575 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)c(=O)[nH]c1=O 8724328 SQJNILLMTCGTRA-NSHDSACASA-N 466.491 1.154 0 40 JDAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 8825055 LIEWCHOLRVCCAN-UHFFFAOYSA-N 490.607 1.985 0 40 JDAB CN(C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)[C@H]1CCS(=O)(=O)C1 8860745 SJPDFJWAXOGFEX-IRXDYDNUSA-N 478.596 1.368 0 40 JDAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 9550943 FENQENLOWWXHOF-CYBMUJFWSA-N 458.496 1.644 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc4c(c2)OCCO4)CC3)cc1 9708488 JPOQTFRWTMZPGX-UHFFFAOYSA-N 494.591 1.968 0 40 JDAB Cc1ccc(-n2c(=O)[nH]c3c(C(=O)N4CCN(C(=O)c5ccco5)CC4)cn(C)c3c2=O)cc1 9821127 RNKLKLGPDQZNIC-UHFFFAOYSA-N 461.478 1.517 0 40 JDAB Cc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OC[C@H]2CCCO2)cc1Br 9910605 FUXGJFZGKPOBHX-GDBMZVCRSA-N 498.399 1.685 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCCOC)n1 9963925 VGUFHQSGKMYNHC-UHFFFAOYSA-N 468.557 1.725 0 40 JDAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C(=O)N1CCCC1 10070713 BAVWGXXFHPVMDB-INIZCTEOSA-N 466.556 1.803 0 40 JDAB C[C@@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12906450 LXVYOVWGJMYTSE-CQSZACIVSA-N 455.492 1.787 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N3CCCCCC3)c2)CC1 12993745 DHSKDJMKQFGFTP-QGZVFWFLSA-N 465.572 1.487 0 40 JDAB COCCN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13017680 GGQHSFFELSPECM-MDZDMXLPSA-N 497.596 1.706 0 40 JDAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13688683 WELPVUJRMBTGOZ-UHFFFAOYSA-N 462.506 1.795 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCS(=O)(=O)C1 14237347 PDEXFMNEBSVBDG-SJLPKXTDSA-N 486.612 1.442 0 40 JDAB COc1ccc(-c2noc(C(=O)NCCNC(=O)Cn3nc(C)c(Br)c3C)n2)cc1 15082215 ZPLVGJFVOVPRKS-UHFFFAOYSA-N 477.319 1.867 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC(=O)c1ccccc1OC(F)F 15892537 JZRFWHATFUILRL-UHFFFAOYSA-N 499.492 1.686 0 40 JDAB C[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 17989922 CHQUOOJVBHFZJU-LBPRGKRZSA-N 479.411 1.906 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccc(F)cc1 20555927 VHDBZDKWMUNQHX-JOCHJYFZSA-N 467.545 1.299 0 40 JDAB O=C(Cc1nc(COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cs1)NCc1ccccc1 22526407 PEIPAHATLBNCNO-UHFFFAOYSA-N 485.543 1.890 0 40 JDAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c2nccn2C)c1 26113049 MAYADXZPEWTMCA-FQEVSTJZSA-N 458.496 1.836 0 40 JDAB NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12 33579542 PAFKLOUMDXPNCY-HXUWFJFHSA-N 490.589 1.993 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 35388253 SURWOLKHWBBUEH-OAQYLSRUSA-N 492.623 1.004 0 40 JDAB CC(=O)N[C@H]1[C@@H](n2nc(COc3ccc(Cl)cc3)n(C3CC3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O 35590929 SZVBIROHPYNPTI-IJCBKZNRSA-N 484.962 1.098 0 40 JDAB COc1cc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)cc(OC)c1 49400063 SXEABSPLMMZBSL-UHFFFAOYSA-N 489.536 1.874 0 40 JDAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCC(O)CC2)cc1 57595108 PPFXMYXGGBPWSS-HSZRJFAPSA-N 490.520 1.846 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H]3CCCN(CC)C3)CC2)cc1OCC 58155733 OPHDRGGHXYJMRU-GOSISDBHSA-N 468.620 1.984 0 40 JDAB C[C@H](C(=O)NCCNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1)n1nc(-n2cccn2)ccc1=O 70637682 JEGPYNXNIUCTMX-MRXNPFEDSA-N 479.541 1.521 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223538921 SOXMQWZFNDGROE-KRWDZBQOSA-N 464.563 1.992 0 40 JDAB Cc1ccc(CC2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)s1 2139309 DWLXKOQMVRJJLM-IAGOWNOFSA-N 468.579 1.917 0 40 JDAB biogenic CN(C(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 3347726 DBVOPXNWHSCXQT-ZIAGYGMSSA-N 456.615 1.923 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(=O)n(C)c1=O 3373990 AHGWWATWXSDGII-UHFFFAOYSA-N 452.496 1.541 0 40 JDAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)n1 8915213 DRCZPNISCNSUJP-LBPRGKRZSA-N 461.949 1.736 0 40 JDAB COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 8983381 MUUZJMZQQWVMQS-UHFFFAOYSA-N 481.958 1.620 0 40 JDAB CCn1cc(C(=O)NCC(=O)NCc2noc(-c3ccccc3)n2)c(=O)c2cc3c(cc21)OCO3 9184418 FLIMEFOPLSZWFI-UHFFFAOYSA-N 475.461 1.846 0 40 JDAB O=c1c(C(c2c(O)nc3n(c2=O)CCS3)C(Cl)(Cl)Cl)c(O)nc2n1CCS2 9330953 SRRFAZADUINFJS-UHFFFAOYSA-N 469.759 1.925 0 40 JDAB CCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 9561987 FJWZUKUUSIQASL-UHFFFAOYSA-N 455.577 1.637 0 40 JDAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2=NNC(=O)CC2)ccc1N1CCOCC1 9662443 YPFDDSNUKWCLMM-UHFFFAOYSA-N 487.538 1.537 0 40 JDAB COc1ccc(CNC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1OC 10525415 DWMXUGYTTXHDOC-UHFFFAOYSA-N 487.582 1.880 0 40 JDAB COc1ccccc1CNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 11403223 CZDCDVGRQBNMMU-UHFFFAOYSA-N 462.524 1.498 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)c1 11462792 TZAHAXSUIOSCHU-UHFFFAOYSA-N 488.488 1.810 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)CCCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 12614837 OQMOXMVHJBBVER-UHFFFAOYSA-N 496.611 1.935 0 40 JDAB O=C(CN1CCC(NC(=O)CNC(=O)c2ccc(Br)o2)CC1)Nc1ccccc1 12615191 HLKKLVWRHOCRRO-UHFFFAOYSA-N 463.332 1.991 0 40 JDAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1 12794473 CEEUMXFLTMNTCK-OAQYLSRUSA-N 453.495 1.643 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 13056321 HSONAWZMDPIVEN-UHFFFAOYSA-N 458.584 1.777 0 40 JDAB COc1ccc(CC(=O)N2CCN(c3ccccc3C)CC2)cc1S(=O)(=O)N1CCOCC1 13134648 SWGXVPJUBCWGQP-UHFFFAOYSA-N 473.595 1.916 0 40 JDAB CCc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)s1 13513669 XAQYMXLFZXDZLT-ZDUSSCGKSA-N 487.629 1.390 0 40 JDAB O=C(Cn1nnc(COc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14138968 ZZKIMMJYRRHLTI-UHFFFAOYSA-N 492.561 1.938 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16022178 WUTDGAAKTSBXDV-GBPOLFSSSA-N 455.898 1.655 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1 16913724 UVIZUOZLQKSORK-UHFFFAOYSA-N 451.570 1.055 0 40 JDAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NCCc1ccccc1 17178939 FZUBORZINHMTEJ-UHFFFAOYSA-N 458.474 1.694 0 40 JDAB Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N1CCN(CCO)CC1 19874181 YPZSHIURJOTAPW-UHFFFAOYSA-N 466.567 1.860 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4ccccc4=O)o3)CC2)cc1 23748699 SMRBIJCQUUTLMU-UHFFFAOYSA-N 457.508 1.645 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)c2c(C)oc3ncn(C)c(=O)c23)oc(C)c1C(C)=O 24175767 JQKCSHHQHZMZAU-UHFFFAOYSA-N 459.411 1.911 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](CCSC)NC(=O)C3CC3)CC2)cc1 32809861 NKLHYFOYFMGNAO-IBGZPJMESA-N 469.629 1.566 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@H](C)NCC(=O)N[C@H]2CCS(=O)(=O)C2)sc2c1CC[C@H](C)C2 32927305 QOTMBXMBLDUMJX-IHRRRGAJSA-N 485.628 1.270 0 40 JDAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccc2c(c1)OCCO2 40478102 ZGZHWDGFHIKTQC-UHFFFAOYSA-N 454.393 1.724 0 40 JDAB Cc1ccc(OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)c(S(=O)(=O)N(C)C)c1 48341604 QAUCVOLHRLEWKV-CQSZACIVSA-N 467.569 1.249 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 57607905 FAACERUHJRTOHH-GOSISDBHSA-N 456.503 1.268 0 40 JDAB O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 79493824 AZUUPOIRXYPGCV-NRFANRHFSA-N 473.595 1.208 0 40 JDAB COC(=O)c1sccc1S(=O)(=O)N1CCN([C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)CC1 100143093 VYZVGUAAJWUMPB-INIZCTEOSA-N 477.564 1.482 0 40 JDAB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O)C[C@@H]5OC(C)(C)OC[C@]54[C@H]3[C@H](O)C[C@]12C 123308193 YYQHRUMBJYAHKE-GGFNLNSGSA-N 468.587 1.511 0 40 JDAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O 224209809 HCKDRBMZMNTUIN-UHFFFAOYSA-N 499.611 1.215 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1 226056247 WRCDXVIPUWPUJJ-UHFFFAOYSA-N 471.645 1.724 0 40 JDAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCOCC4)C[C@@H]13)O2 253408490 XZUIECROFNSXQI-ONTIZHBOSA-N 457.571 1.828 0 40 JDAB COc1cc([C@@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2oc(C)cc(=O)c2O)ccc1O 524731202 NQLLTRPVSQXHER-QGZVFWFLSA-N 495.488 1.744 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)CSC)c(=O)n2C3)cc1 4260286 QQJPXKXDKFNXNG-LSDHHAIUSA-N 463.581 1.966 0 40 JDAB biogenic,in-vitro O=C(O)C1=NO[C@@H]2[C@H]3C[C@@H]([C@@H]12)[C@H]1C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]31 8873394 VHWWMGQZRGACBA-HCTCIWCUSA-N 472.807 1.872 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)NCCOC(=O)c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9138476 GAHRJNWWQWKQQS-UHFFFAOYSA-N 477.477 1.199 0 40 JDAB CN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9167583 RLXWUVAZLIQSOQ-UHFFFAOYSA-N 454.508 1.693 0 40 JDAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1C1CC1 9220548 YQVQBNWUAOZFRC-UHFFFAOYSA-N 465.605 1.979 0 40 JDAB COC(=O)c1ccccc1NC(=O)C1=CC(c2ccc(OC)c(OC)c2)=NS(=O)(=O)N1C 9290082 NIDKNJKIJKPIBV-UHFFFAOYSA-N 459.480 1.992 0 40 JDAB O=C(CCNS(=O)(=O)c1cccs1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9318322 CDGJXVWALJFREP-UHFFFAOYSA-N 477.561 1.215 0 40 JDAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1 9367726 PJBOSKABQNMQFG-UHFFFAOYSA-N 483.594 1.962 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)cc2)CC1 9491061 CQHGDMVPONFQQL-PMACEKPBSA-N 484.640 1.916 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c(=O)n(C)c1=O 9562210 HMEPXMPBQKBTIK-UHFFFAOYSA-N 483.937 1.994 0 40 JDAB COc1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9580412 NIOCSCZVRJDVEF-INIZCTEOSA-N 478.523 1.665 0 40 JDAB COc1ccc(CCNC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9661810 JULITPHTSSLQSS-FUHWJXTLSA-N 468.959 1.840 0 40 JDAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9716435 BNNONQIZXQIAGH-UHFFFAOYSA-N 471.539 1.730 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9740547 MDXYRYIHSWDMHP-UHFFFAOYSA-N 499.636 1.735 0 40 JDAB O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9766516 GHOHHXJORRZJTG-UHFFFAOYSA-N 486.575 1.170 0 40 JDAB O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCCN1CCCC1=O 9860478 NWDZHNIYQBLVOL-IRXDYDNUSA-N 450.586 1.038 0 40 JDAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 10460880 MGJQKNJNYWDYJL-UHFFFAOYSA-N 474.583 1.602 0 40 JDAB COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](Nc2ncccn2)(C(F)(F)F)C(=O)N3)cc1OC 12371322 NQOVCEUCOMZOTA-HXUWFJFHSA-N 492.414 1.408 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O 12945956 SMNWAQUEFDCTHX-HNNXBMFYSA-N 489.598 1.673 0 40 JDAB 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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CCCCC2)C1=O 9671668 DITYGCBUDJLPMA-QHCPKHFHSA-N 492.598 1.845 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764234 LUCCYKXBENWPBF-NRFANRHFSA-N 477.970 1.869 0 40 JDAB COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1S(=O)(=O)NC1CC1 13163722 BUHWLJNVHUKIPH-UHFFFAOYSA-N 451.589 1.901 0 40 JDAB O=C(N[C@@H](CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1)c1ccccc1 14201764 WKOBVNNJLONAJP-VXKWHMMOSA-N 455.580 1.879 0 40 JDAB COc1ccc(NC(=O)COc2ccc(C(=O)OCc3nc(N)nc(N)n3)cc2OC)cc1 17537139 LQOJBFWYCVLPHI-UHFFFAOYSA-N 454.443 1.428 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 20610475 HAZDICSIAPABTK-MAHOAKPVSA-N 469.925 1.958 0 40 JDAB CCCCN(C(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O 22578291 GOYNJPCPDBMDSI-CQSZACIVSA-N 455.515 1.655 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cn2cnc3ccc(F)cc3c2=O)c(=O)[nH]c1=O 23112613 RFUZDCFYZODKPC-UHFFFAOYSA-N 482.472 1.594 0 40 JDAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1cccs1 23990022 ZIZIEPUSLDTBDE-RTBURBONSA-N 461.609 1.421 0 40 JDAB CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)cc2)c1C 24578108 LYGDSAIDMRVJOL-UHFFFAOYSA-N 464.525 1.806 0 40 JDAB CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1=S 30587269 MKWYNWZQGYIVRY-IYBDPMFKSA-N 470.621 1.623 0 40 JDAB CCOC(=O)/C=C1/SCC(=O)N1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 33499039 AILPVQILHMSLDY-UDWIEESQSA-N 481.596 1.116 0 40 JDAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 35392836 WSGVWBBLAVMNSJ-JLTOFOAXSA-N 451.483 1.167 0 40 JDAB O=C(CN1CCN(C(=O)CSc2nnnn2-c2ccccc2)CC1)Nc1cccc(F)c1 36450980 IHKKAADLGNOBCI-UHFFFAOYSA-N 455.519 1.676 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C(=O)N1CCCC1)c1ccccc1 40146352 XRWZQIWKUAAXBY-QFIPXVFZSA-N 487.578 1.810 0 40 JDAB CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)CNC(=O)c2cc(-c3ccccc3)on2)CC1 62613422 QAFLMRLQVSYXSQ-UHFFFAOYSA-N 489.598 1.725 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 103021525 TZLJVBQMGQWXIR-HDICACEKSA-N 465.959 1.514 0 40 JDAB C[C@@]1(O)CC2(CCN(C(=O)CCCN3Cc4ccccc4C3)CC2)OC[C@H]1n1ccc(N)nc1=O 257299211 RPDCLDSDLMRTTD-PXDATVDWSA-N 481.597 1.695 0 40 JDAB CC(C)n1cnc2cc(C(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)ccc21 257331635 XTQXPACVPXYBLE-TWWFPWMWSA-N 464.530 1.538 0 40 JDAB Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 408542456 IXSHQMANILHRPO-UHFFFAOYSA-N 466.995 1.868 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O 408653616 JASDPNIHOMGBKM-OAHLLOKOSA-N 455.467 1.687 0 40 JDAB O=C1CN(Cc2ccccc2)Cc2cc(CC(=O)N3CCNC(=O)C3)ccc2OCCCCCN1 643571975 VVZPUPRUBFGLLB-UHFFFAOYSA-N 478.593 1.869 0 40 JDAB CC[C@]1(C)Cc2c(sc3c2-c2nnc(SCC(N)=O)n2-c2nnc(SCC(N)=O)n2-3)CO1 1759315 DFVBPJFSHGUELV-GOSISDBHSA-N 492.612 1.286 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccs2)cc1C 3027718 NDVUHFPGTMKLDB-GOSISDBHSA-N 467.569 1.235 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccccc2)cc1 4410501 PYMYTRULWINDRZ-HXUWFJFHSA-N 459.568 1.597 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8988311 BSNSFJMSUPMHBZ-UHFFFAOYSA-N 467.544 1.512 0 40 JDAB CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(C)C)C(=O)O 9033611 ZZHGKGQIPZGFLE-WPGJVQKYSA-N 486.562 1.139 0 40 JDAB biogenic O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9450020 QCWOALXBNDMMTD-HMSHQKHKSA-N 451.454 1.654 0 40 JDAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9512108 VXCQEGFQUPEINS-UHFFFAOYSA-N 474.004 1.944 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 12140241 PXLQRAFZPAPEMR-GOSISDBHSA-N 469.922 1.649 0 40 JDAB CC(=O)N1CCCN(CC[C@H]2CN(S(=O)(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1 12481115 ZANVIQYSPSVSKY-PMACEKPBSA-N 451.589 1.732 0 40 JDAB biogenic,in-vitro O=C(NC[C@H](c1cccs1)N1CCOCC1)C(=O)NC[C@H](c1cccs1)N1CCOCC1 12490812 SXOWSSXFGFFVIR-QZTJIDSGSA-N 478.640 1.489 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 12773461 GXRLWXIYVTYCBB-UHFFFAOYSA-N 499.593 1.495 0 40 JDAB CC(=O)NCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CCNS(C)(=O)=O)cc2)s1 12817386 MBFVCUUCTTZYBD-CYBMUJFWSA-N 452.554 1.904 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1 13150985 QSMWJSOZUJRXFU-QGZVFWFLSA-N 453.492 1.021 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 14198893 QGGWQLCWUVGUEV-UHFFFAOYSA-N 470.661 1.598 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)CC2)cc1C 14241490 SEWSMQFKYYSZAF-UHFFFAOYSA-N 477.608 1.772 0 40 JDAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 19867479 CBCWSKSPRRKDJM-UHFFFAOYSA-N 482.584 1.202 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccsc2)CC1 22797581 JKWKMMWCBAQSDK-SFHVURJKSA-N 478.640 1.914 0 40 JDAB CCCCN1C(=O)C(=O)N(CN2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)C1=O 22934639 FVKKWEIYHIDLMU-UHFFFAOYSA-N 456.503 1.411 0 40 JDAB COc1cc(C(=O)NCC(=O)NC[C@H](c2ccccc2)N2CCOCC2)cc(OC)c1OC 23099871 FZXIOHUTGCIFQI-LJQANCHMSA-N 457.527 1.632 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(CCOc3ccccc3)CC2)cc1 23817989 PXOLYDAKJSFCCG-GOSISDBHSA-N 459.568 1.779 0 40 JDAB COC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCNC(=O)c1ccc(OC)cc1 46086598 NRKNZDYGIRYHJP-OAQYLSRUSA-N 469.538 1.612 0 40 JDAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2C1C1[C@@H]2C=C[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 101003437 OODGKMHOANPYJY-MUGJNUQGSA-N 480.484 1.179 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@@H]1CCCO1 101467968 UZEGSOWRYAXHJQ-JZXOWHBKSA-N 455.552 1.322 0 40 JDAB CN(c1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1)S(C)(=O)=O 216428747 SANWIBXCZIFYBD-UHFFFAOYSA-N 467.569 1.497 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222460480 QXYFHFDFPDCMQW-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCCSc1ncn[nH]1 222827846 DCXQDJCHBQGZRY-UHFFFAOYSA-N 459.981 1.966 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222841320 ALKSDGVSSSRXNJ-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB C[C@]1(Cn2ccnn2)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O 223214817 PHGXFQIAGFMIHJ-LSWJPFSZSA-N 466.519 1.725 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 225429037 NNVGNQMOLJSDGY-AWEZNQCLSA-N 465.503 1.484 0 40 JDAB COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409236801 GAXSLQXRICZFEH-MHWRWJLKSA-N 469.450 1.787 0 40 JDAB O=S1(=O)C[C@@H](O)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)C1 575420180 AFBBFDNECXLBCC-DLBZAZTESA-N 460.371 1.798 0 40 JDAB O=C1NCCNC(=O)C2(CCCCOc3ccccc31)CCN(C(=O)c1ncccn1)CC2 1848354561 MNRJWTSSAUWXAL-UHFFFAOYSA-N 451.527 1.808 0 40 JDAB CCn1nc(C(C)C)cc1C(=O)NC[C@H]1OC[C@@H](n2cc(C)c(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21 2037977827 NBMBRTSLTZTEGF-AKHDSKFASA-N 475.546 1.487 0 40 JDAB Cc1cc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)ccc1Br 3363602 VGOSBXDZMQLVQI-UHFFFAOYSA-N 488.404 1.229 0 40 JDAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)cc1 8897788 RBMJXIDJLMKUJM-HJPURHCSSA-N 476.599 1.754 0 40 JDAB O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9113588 HRUIRAXQYNHJDT-UHFFFAOYSA-N 452.510 1.157 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)sc2c1CC[C@@H](C)C2 9244518 MPXIQYHLIWMTMR-LLVKDONJSA-N 465.528 1.862 0 40 JDAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9532832 RTDQEEQCLIRILO-DVECYGJZSA-N 467.547 1.990 0 40 JDAB CN(c1ccc(-c2csc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)n2)cc1)S(C)(=O)=O 9594272 YGAVYDUMZONNIQ-FQEVSTJZSA-N 477.568 1.865 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1 9707660 UVNWPWGAZWPLNM-UHFFFAOYSA-N 450.498 1.643 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2c1 10458561 VLBVEJAAPSRBCL-UHFFFAOYSA-N 458.540 1.794 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@]13CCC(=O)N1CCS3)n2CCC(C)C 11394951 YMPQAALQEMSFNI-JOCHJYFZSA-N 477.587 1.841 0 40 JDAB Cc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 11406066 WXTTWTQQXOPYAM-INIZCTEOSA-N 490.534 1.779 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 11859343 SDGUDJHYMUPJAV-UHFFFAOYSA-N 483.543 1.412 0 40 JDAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080692 BSTXRMXBAWPGNV-KRWDZBQOSA-N 455.895 1.259 0 40 JDAB COc1ccc(CC(=O)Nc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 12688149 UWWOPUKRNKFDHO-UHFFFAOYSA-N 458.496 1.947 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2ccccn2)CC1 13073844 WRZJNYMXVSJXLV-QGZVFWFLSA-N 452.577 1.970 0 40 JDAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1C 13117148 KRKAZUKRVBPJRW-HYBUGGRVSA-N 469.563 1.744 0 40 JDAB C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14129391 PSXBVIBNMKEYOA-ZBFHGGJFSA-N 466.589 1.756 0 40 JDAB CCOC(=O)C1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)CC1 14232301 DATKENSRBONZGO-UHFFFAOYSA-N 493.626 1.718 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15967764 IXDSTUKBLMMVOC-FRLSHVLYSA-N 496.907 1.173 0 40 JDAB biogenic CC[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)n1nc(C)c(Cl)c1C 22707091 ZHQZTOVPVWKESO-IAISJRAMSA-N 470.935 1.406 0 40 JDAB CCN1CCC[C@H]1CNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 22809404 AKUZIUAZUFEOMO-IBGZPJMESA-N 479.647 1.320 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)cc2)cc1 22829633 XRYYTIKVTZIZHA-UHFFFAOYSA-N 474.627 1.953 0 40 JDAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C 27365248 IHKYZFYUTZQNTO-CVEARBPZSA-N 454.556 1.885 0 40 JDAB CCCCCCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 36370466 YLEKHUURNYNDDX-UHFFFAOYSA-N 482.585 1.869 0 40 JDAB COC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414487 GZFLLNNUFYPYLF-JOCHJYFZSA-N 467.526 1.702 0 40 JDAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)OCc3nnnn3-c3ccc(S(C)(=O)=O)cc3)C2)cc1 95954529 PFKGCMQQRKDCNJ-SFHVURJKSA-N 483.550 1.970 0 40 JDAB COC(=O)COC(=O)[C@H](Cc1ccc(OCC(=O)OC)cc1)NC(=O)COCc1ccccc1 136519558 MBFCUPBREFTQJG-FQEVSTJZSA-N 473.478 1.199 0 40 JDAB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 138734780 BMFDPUFAYGMSQE-AWEZNQCLSA-N 471.466 1.388 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222602620 ROYHMHQGNSYFHZ-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)s1 225728718 WHTJHVSMBUHQBR-NSHDSACASA-N 474.586 1.913 0 40 JDAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@@H]43)[C@@H]21 245229423 XNRLJPMDYCDMFV-BWJJFYKZSA-N 477.608 1.304 0 40 JDAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CS(=O)(=O)C[C@H]1O 524732021 UAZCIOMTPCAFSL-RPVQJOFSSA-N 487.486 1.023 0 40 JDAB biogenic Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3ccnc3)CCO2)ccc1Cl 585284796 IVHLCTJOGHUBJS-XMMPIXPASA-N 490.004 1.686 0 40 JDAB NS(=O)(=O)c1ccc(NCC(=O)N2CCN(c3ncnc4ccsc34)CC2)c(F)c1 1147263089 PBHNYCXGXRPXKQ-UHFFFAOYSA-N 450.521 1.239 0 40 JDAB Cc1noc(C)c1C(=O)N1CC2(C1)[C@H](C(=O)N1CCOCC1)c1ccccc1C(=O)N2C(C)C 1549174926 WRGXMYXFVULUJB-NRFANRHFSA-N 466.538 1.993 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3F)c2=O)=C(C(=O)OC)[C@@H]1c1ccccc1F 2056385 VGKBGCBLZFPELL-ZFOVBUMHSA-N 484.480 1.438 0 40 JDAB Cn1c(=O)c2c(nc(SCC(=O)NC(C(=O)O)(c3ccccc3)c3ccccc3)n2C)n(C)c1=O 2421025 MKRSKQKSWWHHRN-UHFFFAOYSA-N 493.545 1.207 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@@H]2SC1 8715741 JGOLWJTXUMFBMK-NHYWBVRUSA-N 496.851 1.165 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9549455 SGUMYKXNECTKKY-MRXNPFEDSA-N 499.636 1.808 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2ncnc3c2nnn3-c2ccc(OC)cc2)CC1 11758649 MGSCHQRZEPRSQD-UHFFFAOYSA-N 457.516 1.612 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12567502 ZEWUKMRUVGAUDC-HSZRJFAPSA-N 499.589 1.986 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(I)cc1 12618323 ISPCCSQXSRQOMV-KBPBESRZSA-N 470.263 1.948 0 40 JDAB C[C@H]1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 12875346 MIVOBVFBMLZMQC-INIZCTEOSA-N 466.556 1.660 0 40 JDAB CCCNc1nnc(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)s1 12942188 QECOCLNICDKGAH-INIZCTEOSA-N 463.585 1.963 0 40 JDAB COc1ccc(CN(CC(=O)NC[C@@H]2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1 13086391 GJJKAMFQWISNJL-FQEVSTJZSA-N 467.522 1.745 0 40 JDAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)C1=O 14253253 ABOJBXOZLAWSIZ-NBGIEHNGSA-N 458.474 1.886 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)c1 19356164 KSSDAQCONWEGIR-UHFFFAOYSA-N 478.523 1.542 0 40 JDAB CS(=O)(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3=O)CC2)cc1 19877407 NSHOKRLOWSTSBX-GOSISDBHSA-N 457.508 1.273 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20611008 VEBXYTMHRDGZLW-AYFLJRIOSA-N 482.924 1.535 0 40 JDAB biogenic COC(=O)c1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 22996715 PKKOZYUNKCQENQ-UHFFFAOYSA-N 488.566 1.778 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)c2)CC1 23136766 BVNYCCYVEVBTHO-UHFFFAOYSA-N 488.566 1.259 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)ccc1OC 25061850 CMVNZSCXPCNUFK-BETUJISGSA-N 454.574 1.921 0 40 JDAB CCOc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 27915158 VUVBBIKBWLYWRL-UHFFFAOYSA-N 461.496 1.653 0 40 JDAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 28724956 MFWIFRYVGVFSDO-IBGZPJMESA-N 498.609 1.597 0 40 JDAB CCCCn1c(CN2CCN(c3ncccn3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 58173810 XXHOARSPNNCQTH-UHFFFAOYSA-N 474.569 1.847 0 40 JDAB COc1cc(OC)cc([C@@H](NC(=O)c2nc(C)n(-c3nnc(C(F)(F)F)[nH]3)n2)c2nccn2C)c1 72259917 MBVIEMITJYIXAA-CQSZACIVSA-N 491.434 1.983 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222564174 PXAPTRBTNPRGMV-AWEZNQCLSA-N 481.958 1.998 0 40 JDAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)CC1 224743666 GJBFOZDXKKASFQ-UHFFFAOYSA-N 486.638 1.526 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cc(-c4ccccc4F)no3)CC2)C[C@@H]1NS(C)(=O)=O 257263974 LSIUQXXLFRWFIN-ICSRJNTNSA-N 467.519 1.545 0 40 JDAB Cc1nc(CC(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)cs1 643566749 VKAAFNUJMNAGPB-VQTJNVASSA-N 473.595 1.466 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N3)cc1 1875701 ZABBPBWUBUWLQK-FQEVSTJZSA-N 478.358 1.813 0 40 JDAB OC[C@H](O)Cn1c(SCCSc2nc3ccccc3n2C[C@@H](O)CO)nc2ccccc21 3767334 GFYZLEOEYCXXGS-HZPDHXFCSA-N 474.608 1.977 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4974834 YNLSOXOIDFKJRM-BYNQJWBRSA-N 461.258 1.847 0 40 JDAB CCSC(SCC)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 5370844 YBPMPORWCGKPCU-FCGDIQPGSA-N 495.616 1.682 0 40 JDAB COCCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 6552265 VIZLECKXMJJKII-UHFFFAOYSA-N 481.596 1.747 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 6577363 JKDAEOFCMIENSQ-LJQANCHMSA-N 474.583 1.254 0 40 JDAB CN1CC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 8944952 COHRKAVQUXXWNH-UHFFFAOYSA-N 458.540 1.347 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9063844 LNQSMNRZSXXIQL-UHFFFAOYSA-N 494.522 1.772 0 40 JDAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9386323 DPPYBVUJWXZYQO-IBGZPJMESA-N 460.600 1.925 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1 9388003 HSPMTHVNNUYFBC-UHFFFAOYSA-N 491.522 1.993 0 40 JDAB COc1ccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1S(=O)(=O)N1CCOCC1 9507209 ZIOYGTPLLBTZBS-UHFFFAOYSA-N 462.480 1.900 0 40 JDAB COC(=O)c1cc(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)cc(C(=O)OC)c1 9583068 GRWYVMLRANDLKS-UHFFFAOYSA-N 494.403 1.773 0 40 JDAB COCCN(C(=O)CNc1ccccc1C(C)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9584983 AZQIINYBPIMFAT-UHFFFAOYSA-N 465.510 1.461 0 40 JDAB CN1C(=O)c2cccc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)c2C1=O 9599590 AHOLEVYFNFNWMW-OAHLLOKOSA-N 457.508 1.964 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 12610136 VQTYSRCSVTZGLX-VQIMIIECSA-N 490.582 1.713 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(C)C)C(=O)O 12661539 ZZHGKGQIPZGFLE-DBPXMZPSSA-N 486.562 1.139 0 40 JDAB biogenic C[C@@H](C(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)c2ccccc2C1=O 12785759 SDEGWBVTWCEKSI-UONOGXRCSA-N 473.507 1.492 0 40 JDAB COc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 12977187 ASDWMAMMFRHRBU-BQFCYCMXSA-N 468.572 1.956 0 40 JDAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2c(c1)OCCO2 13063135 PTEVWKXJWNZCPL-CQSZACIVSA-N 494.497 1.802 0 40 JDAB CCOC(=O)[C@@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 13408079 KNYADTGOIGPKBV-NKPGLDSYSA-N 489.365 1.939 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cc(=O)n(C)c(=O)n2C)c(C)c1 13607346 KTUZJVXMBXBTNP-OAQYLSRUSA-N 498.605 1.215 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3C)CC2)cc1 13646200 ROCOELXSWNIIBY-UHFFFAOYSA-N 451.570 1.822 0 40 JDAB CC[C@@H]1C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@H](OC)[C@H]12 13818745 STQIXRRUFSZYLF-YERQZKAHSA-N 477.609 1.941 0 40 JDAB O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 13835773 VSGXABIFGUPLNN-UHFFFAOYSA-N 494.415 1.989 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)CC1 14112922 ZTQCJLCXVSBLLC-UHFFFAOYSA-N 468.605 1.106 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1 20354938 DCBCJGMHAWDYLG-UHFFFAOYSA-N 454.531 1.363 0 40 JDAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1 22609568 CLZKXBZBKRTOGG-OAQYLSRUSA-N 465.554 1.173 0 40 JDAB Cc1cccc2c(=O)n(CCC(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)cnc12 22882501 AKOHCHAQOJSAGN-UHFFFAOYSA-N 461.588 1.360 0 40 JDAB O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 23747206 LVAFTVRLIOQBJZ-UHFFFAOYSA-N 471.535 1.400 0 40 JDAB CCOC(=O)C1=C(CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)NC(=O)N[C@H]1c1ccccc1 28752160 QPFHLIPQWZWQAY-KKSFZXQISA-N 455.559 1.142 0 40 JDAB COc1ccc(N2C[C@H](C(=O)NCCC(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1 31811937 BMKAJPODVTVYQS-GOSISDBHSA-N 451.527 1.298 0 40 JDAB CC(C)c1nc2cc(C(=O)N(C)[C@@H]3CCC[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)[C@@H]3O)ccc2[nH]1 257299593 RQRUQMORFLYOPN-QWFCFKBJSA-N 493.568 1.660 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 408597709 WANLUJSZMLBHQM-ZDUSSCGKSA-N 464.496 1.964 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)c3ccnn3C)CCO2)ccc1Cl 585287431 WOSXTDUQSUKDDQ-DEOSSOPVSA-N 490.004 1.836 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCc2ccccc2)cc1 1379489 QQAHGUFCSRVFME-HXUWFJFHSA-N 465.597 1.449 0 40 JDAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1 2649147 JSCPBZUPOHJELQ-ZDUSSCGKSA-N 451.530 1.273 0 40 JDAB COC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C 2724083 FBYUJOYEVJVHIZ-UHFFFAOYSA-N 467.573 1.185 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)cc1 6577230 VGFXDQVVRJQOMN-UHFFFAOYSA-N 464.507 1.974 0 40 JDAB O=C(C1CC1)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 8745428 BHBSUBRWEKPMON-NRFANRHFSA-N 499.589 1.428 0 40 JDAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1 9264451 LUOQYUQVWCTLQG-UHFFFAOYSA-N 458.519 1.918 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)NCc1c(C)cc(C)[nH]c1=O)c(=O)n2Cc1ccccc1 10228545 LCLWNAACCMTOGP-UHFFFAOYSA-N 462.510 1.049 0 40 JDAB COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(c4ccccc4)CC3)[C@H]2O)c1 12489807 KZEVHHLFAXWJLF-FWKCKQQBSA-N 454.527 1.492 0 40 JDAB biogenic,in-vitro COC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12874326 DCLJMTDAETXNJF-FQEVSTJZSA-N 488.562 1.759 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1 13150991 OKMKXOVCFMZEST-LJQANCHMSA-N 481.521 1.567 0 40 JDAB CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)CC1 13690516 XRHLUWGCFNWJFC-UHFFFAOYSA-N 487.600 1.597 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968409 WQDKDQHVIDKJEX-DOGKRZLPSA-N 466.925 1.569 0 40 JDAB biogenic CCn1c(CCC(=O)N2CCN(Cc3cc(C)no3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 23195630 ZZCBMNFEZWNTNY-UHFFFAOYSA-N 488.614 1.880 0 40 JDAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)CCCn3c(C)csc3=O)cc2)CC1 26368063 KGNAMCOBXCTOOV-UHFFFAOYSA-N 452.602 1.963 0 40 JDAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@H]2C[C@@H]3[C@H]3C(=O)N(N)C(=O)[C@H]23)ccc1O 28295129 ZBGVOWQPHBZBJO-TYZICILISA-N 459.549 1.888 0 40 JDAB CCOC(=O)c1c(NC(=O)CN2CCN(c3nccs3)CC2)sc(C(=O)NC)c1C 35292560 FSQRBZAZFJBGIO-UHFFFAOYSA-N 451.574 1.810 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2F)CC(=O)N3)C1 36069597 COWARWFMEZRXJR-OLZOCXBDSA-N 457.462 1.753 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(Cn3nc(O)ccc3=O)c2)c1 40152638 PAECWOLSDHYFSW-UHFFFAOYSA-N 473.463 1.371 0 40 JDAB COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57478323 XWENHCCRDVFQLW-FQEVSTJZSA-N 454.483 1.527 0 40 JDAB COc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)cc1OC 107166106 XCAGESCLQNEERK-SOLBZPMBSA-N 454.460 1.887 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2cccc3cccnc23)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245237083 DYVUJWGNRDCFKB-OOWPADAASA-N 474.466 1.270 0 40 JDAB CC(C)C[C@@H]1NC(=O)C2(C/C=C/C[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)[C@H](N)C(C)C)CC2 257223352 DWYLEAOJYZSVCX-BGVBTLLQSA-N 476.662 1.981 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1OC 408651758 DTHSBMGQVGQJJR-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1 989368 UICKFOSHJDTVKD-HSZRJFAPSA-N 458.467 1.799 0 40 JDAB biogenic CSCC[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 3441198 FIXPFWGSEGOUEM-QGZVFWFLSA-N 475.589 1.190 0 40 JDAB O=C(Nc1c2c(nn1-c1ccccc1)C[S@@](=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6184167 STJUEKOBTSDGFV-JGCGQSQUSA-N 486.575 1.908 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1 8772975 BHJIQASZMLOJEN-UHFFFAOYSA-N 465.597 1.402 0 40 JDAB C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)NC1CCCC1 9093295 LRGBBMKATPCIAU-CQSZACIVSA-N 450.561 1.747 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9112547 YGKDFLSUNVNLSD-GOSISDBHSA-N 476.507 1.801 0 40 JDAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(OC)c(OC)c4)c3n2)c(OC)c1 9296920 JMQYCJFRESHGRG-UHFFFAOYSA-N 451.439 1.909 0 40 JDAB COc1ccc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 9439317 FKHRRCYJWSPWJD-UHFFFAOYSA-N 498.941 1.930 0 40 JDAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc1N 9469463 VGIZDBUITWNHJD-UHFFFAOYSA-N 464.500 1.875 0 40 JDAB Cc1c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C 9584957 NTVPRUNIPPXNSO-UHFFFAOYSA-N 486.550 1.523 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccccc2)CC3)cc1 9708493 HRDWJNDGJWMSLM-UHFFFAOYSA-N 452.554 1.897 0 40 JDAB COC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713294 UNUBBWNPRWXJQK-UHFFFAOYSA-N 459.462 1.987 0 40 JDAB CCOC(=O)Nc1ccc2c(COC(=O)CSCC(=O)N3CCOCC3)cc(=O)oc2c1 9960200 IEHWVPHWXPNZHB-UHFFFAOYSA-N 464.496 1.997 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nccn1-c1ccc(Cl)cc1 10244233 CUVHNXXUVULLQE-HNNXBMFYSA-N 471.004 1.770 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385547 XUXNOWCZBDVKAI-KRWDZBQOSA-N 470.574 1.047 0 40 JDAB O=C(CN1C(=O)CCC1=O)Nc1ccc(-c2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)cc1 11667352 OSDHOQKZAOFVLA-UHFFFAOYSA-N 462.462 1.529 0 40 JDAB O=C(Nc1ccccc1C(=O)NCC(F)(F)F)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12785864 YUMGGHYPIKSPON-LLVKDONJSA-N 460.434 1.083 0 40 JDAB CC[C@@H](C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[C@H]1CCS(=O)(=O)C1 13040139 MYAYYMBEKFRBFN-MOPGFXCFSA-N 471.645 1.116 0 40 JDAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1S(=O)(=O)N1CCCC1 13120915 ONEFYPDWMNMXHL-UHFFFAOYSA-N 499.553 1.261 0 40 JDAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 14245745 PSLYIVMPYGPXNV-UHFFFAOYSA-N 468.507 1.710 0 40 JDAB CCCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 15228649 NOSAFZVTMGTTND-FQEVSTJZSA-N 465.597 1.667 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 15956618 IJINYSAVVXFPFF-KHTISZTLSA-N 462.506 1.054 0 40 JDAB biogenic COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)nc3n2)cc1 20458949 IRJZMWXVCQADKJ-UHFFFAOYSA-N 450.421 1.881 0 40 JDAB COc1cc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc(OC)c1OC 20853242 PLDNYWLJBGYUPR-UHFFFAOYSA-N 456.499 1.992 0 40 JDAB COC(=O)c1cc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc(C(=O)OC)c1 20896412 LTFQCXAPKIDNOY-CMDGGOBGSA-N 490.490 1.332 0 40 JDAB C[C@@H]1Cc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 25062149 UPXVAYQEQLTLNG-QGZVFWFLSA-N 457.552 1.742 0 40 JDAB COc1ccc(C(=O)N2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1S(=O)(=O)NC1CC1 31713649 BNNXIHIPHDXDSO-IYBDPMFKSA-N 479.599 1.624 0 40 JDAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccc(F)cc2)CC1 32104524 AJFVHUXFRSJEMR-SFHVURJKSA-N 454.458 1.918 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CC[C@H](C(F)(F)F)NC3=O)CC2)c(C)c1 32670957 JADUHGOGMAZNNB-JKSUJKDBSA-N 461.506 1.902 0 40 JDAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)CC3)c(=S)[nH]2)cc1 32809690 GBGGLMGMGJPLTK-CALCHBBNSA-N 466.633 1.845 0 40 JDAB CC(C)C(=O)N1CCC(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 40070987 BGFWPIHENHQLFN-UHFFFAOYSA-N 467.588 1.670 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1 40478189 ZKHZSOFBTBMMFE-UHFFFAOYSA-N 450.430 1.991 0 40 JDAB C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773724 YDPLLWIBBYPMMV-UGKGYDQZSA-N 476.581 1.172 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 225132751 OADMTBZQKRAXQM-UHFFFAOYSA-N 476.558 1.080 0 40 JDAB CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@@H](O)CN23)cc1 225391107 QROONLJCWYYIBZ-IRLDBZIGSA-N 466.513 1.343 0 40 JDAB biogenic,in-vitro COC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O 408548584 JCFXZMNIYVYHCD-MHWRWJLKSA-N 457.414 1.918 0 40 JDAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)CC1 408600597 BCQMFQXSYBGAGY-INIZCTEOSA-N 454.545 1.277 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1NC(C)=O 575425897 IPJJPSJYWXHUST-INIZCTEOSA-N 481.552 1.371 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H](NC(=O)c3cc4ccccc4o3)C2)cc1 1657678792 BVLRBTDJMLZGMN-KRWDZBQOSA-N 456.524 1.913 0 40 JDAB C[C@]1([C@H](O)CO[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 1772591013 KXBJSCLFLJEGIJ-RXSUNKAESA-N 498.613 1.198 0 40 JDAB CCOc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCCOc1ccccc1 3374169 FFFOSJHZJJGNLW-UHFFFAOYSA-N 497.504 1.562 0 40 JDAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8774307 LWVCXOOKULDCDJ-UHFFFAOYSA-N 470.551 1.966 0 40 JDAB O=C(CSc1nc(O)cc(=O)n1C1CCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8825920 OPLMETRNDHCARU-UHFFFAOYSA-N 494.595 1.816 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9547295 JFOINMBOHRJJGW-SFHVURJKSA-N 498.583 1.104 0 40 JDAB COc1ccc(NC(=O)COc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1 9578851 HDXGLYVQKIGNQD-UHFFFAOYSA-N 489.550 1.860 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1)c1cccs1 9764130 WVZNVWCCLFNETG-HXUWFJFHSA-N 487.559 1.856 0 40 JDAB C[C@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 12810675 FKTMTUQGOFAIDH-FUHWJXTLSA-N 486.612 1.029 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)CC2)cc1 12813855 PEWIJCQKZCTNBI-UHFFFAOYSA-N 474.514 1.874 0 40 JDAB C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 12815024 ZUEUJXMUHUVJHB-XDHUDOTRSA-N 452.511 1.896 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C(=O)N1CCOCC1)c1ccccc1 12930516 GEGWMGNJNUHLMI-RBBKRZOGSA-N 460.600 1.891 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 13114314 SRQPGBLOTQBDAQ-HXUWFJFHSA-N 477.514 1.005 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)cc1 14241491 KFCGJLNJRQPVOW-QGZVFWFLSA-N 477.608 1.852 0 40 JDAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2cccs2)CC1 14916383 AUHZJPSWVHQGCE-GFCCVEGCSA-N 468.626 1.731 0 40 JDAB Nc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Cl 15910538 GTOYGODIXVZZAR-UHFFFAOYSA-N 453.904 1.739 0 40 JDAB CCOc1ccccc1CC1(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N(C)C(=O)N(C)C1=O 16035938 GMIBECVEMZCFPO-QUCCMNQESA-N 492.576 1.946 0 40 JDAB biogenic COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)NC1CCCC1 16044864 AZAYBWZWVSMBKZ-UHFFFAOYSA-N 481.596 1.536 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(=O)c2c(C)cc(C)cc2C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17323725 VXVBBGGBDYMQJH-RFFFMIPGSA-N 494.493 1.852 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)cc1 20676493 IYZUNKLRHKCAGI-GOSISDBHSA-N 487.944 1.047 0 40 JDAB C[C@H](NC(=O)COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br)C1CC1 21625972 WKNDWRBRQZAFAA-LRDDRELGSA-N 489.388 1.440 0 40 JDAB CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21939892 URNVVWLSYGYQIO-UHFFFAOYSA-N 474.473 1.846 0 40 JDAB CN1CCN(CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1 22829794 WYVJSYHRSNSCSP-UHFFFAOYSA-N 488.610 1.407 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc21 24282913 FSODNJRNRJKOHC-JOCHJYFZSA-N 485.562 1.665 0 40 JDAB CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@@H]2SC1(C)C 36385315 PFOLLRNADZZWEX-GQCKSHLBSA-N 465.528 1.296 0 40 JDAB in-man CC(C)NC(=O)[C@H](C)OC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 39996319 UCXUUJAAYHRVDG-WFASDCNBSA-N 477.377 1.439 0 40 JDAB CCNC(=O)NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1 40159010 DASWPAKMJVVHLT-AWEZNQCLSA-N 473.555 1.738 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223410081 HOHRJLBPWHOLLO-LJQANCHMSA-N 473.551 1.783 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)N[C@@H](C)c2ccccc2)CC1=O 408659396 SGZLNMWDJHCYGK-RDJZCZTQSA-N 469.494 1.618 0 40 JDAB O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)N1CCN(Cc2nc(O)c3ccccc3n2)CC1 510377847 MQCUYKHMTHBTCP-UHFFFAOYSA-N 475.509 1.737 0 40 JDAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CS(=O)(=O)C[C@H]1O 524732020 UAZCIOMTPCAFSL-QANKJYHBSA-N 487.486 1.023 0 40 JDAB biogenic CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccncc1)C2 1549166554 GEXJZEHKRFDQTG-JOCHJYFZSA-N 461.566 1.698 0 40 JDAB CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 919627 PPKURAMYCBXQBD-UHFFFAOYSA-N 488.518 1.659 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 1472303 BWOVUKHJOVWWQL-UHFFFAOYSA-N 480.568 1.299 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)COc4ccc(F)cc4)[C@@H]3SC2)s1 2805484 JRNFYHIJGTUESO-YOEHRIQHSA-N 496.567 1.895 0 40 JDAB CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@@H]1CCS(=O)(=O)C1 3450306 GPDFSELXRFVABR-CQSZACIVSA-N 478.621 1.967 0 40 JDAB CCC[C@H](C(=O)NC1CCCC1)N(CCN(CC)CC)C(=O)c1snc(C(N)=O)c1N 6501354 UQEMHTCYYCHGDE-OAHLLOKOSA-N 452.625 1.836 0 40 JDAB CCOc1cc(CNCCCN2CCOCC2)cc(I)c1OCC(N)=O 8437935 CTKZGVXBCBNHFZ-UHFFFAOYSA-N 477.343 1.366 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCC(=O)N3[C@@H]3OC(=O)c4ccccc43)CC2)cc1 8619723 KGKMHVXMAYUBAX-NFBKMPQASA-N 499.545 1.388 0 40 JDAB COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2OC)CC1 8635635 PJWMSBXFIIHYNA-PCCBWWKXSA-N 461.676 1.638 0 40 JDAB biogenic,in-vitro CC(C)C[C@H](NC(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 9041781 CNVZCSCYEOUUBY-PMACEKPBSA-N 480.521 1.445 0 40 JDAB biogenic O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9461472 NMLHSPPUZPBADJ-UHFFFAOYSA-N 488.610 1.653 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600433 WWEUNKAWZXQDCU-LJQANCHMSA-N 467.494 1.177 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccs1 9806971 POHHGHOTWFDDQC-INIZCTEOSA-N 451.570 1.385 0 40 JDAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031478 QNIRMFWVHHVRMC-CQSZACIVSA-N 455.485 1.810 0 40 JDAB CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OC 12568466 WXXGPTNBKPBEDK-VMPITWQZSA-N 473.551 1.690 0 40 JDAB Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)n1 12712114 KIXSVXSDHFZNFN-UHFFFAOYSA-N 494.624 1.999 0 40 JDAB NC(=O)NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3 12863204 JTCYIVBTVOVFMA-GFCCVEGCSA-N 462.528 1.187 0 40 JDAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(=O)Nc1ncnc2nc[nH]c12 12865976 ILIXIHPVFJFLHI-NSHDSACASA-N 477.458 1.914 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 12872764 JIYSTGUHCGRENR-SJCJKPOMSA-N 455.558 1.725 0 40 JDAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(=O)n(-c2ccccc2)n1C 12978237 QEPKPFAXKGAPTB-HUUCEWRRSA-N 491.595 1.964 0 40 JDAB CSCC[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 13017649 UYYBTLOQPFPWSB-QGZVFWFLSA-N 456.634 1.543 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccccn2)CC1 13056087 LVCNPBDZAFFQRZ-SFHVURJKSA-N 452.577 1.970 0 40 JDAB CCCCN(C(=O)CN1CCN(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13057270 UNDNQLBZDUUAGB-UHFFFAOYSA-N 456.591 1.730 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16020623 YGEMHOQQZJCGIN-NZQNYPKQSA-N 454.433 1.151 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccccc1C(=O)NCc1ccco1 21583199 VQAPRYFWXSZTCZ-UHFFFAOYSA-N 453.543 1.388 0 40 JDAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 21630823 KBAYRDPBCUYJAY-AWEZNQCLSA-N 488.522 1.009 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)C1 22797960 SELXYAURWPPMHH-ROUUACIJSA-N 474.009 1.981 0 40 JDAB O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1cccc(I)c1 23669127 PYMAEUSHEVINNZ-UHFFFAOYSA-N 458.300 1.300 0 40 JDAB COc1ccc(OC)c(CN2CCN(C(=O)NCc3cccnc3N3CCOCC3)CC2)c1 26385824 LJBZOPXLSFPLSL-UHFFFAOYSA-N 455.559 1.963 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)cc1 32854676 PTLYZKKCMDTITK-UHFFFAOYSA-N 467.613 1.808 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 36625484 WERNIXOHQXIJCQ-JOCHJYFZSA-N 457.552 1.524 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCN(c3cnccn3)CC2)CC1)Nc1ccccc1Cl 58005004 IHHJVMJVFMGIMZ-UHFFFAOYSA-N 457.966 1.035 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(C)o4)c(=O)c3s2)C1 67239678 JOODCUSQXSDWJG-CQSZACIVSA-N 458.544 1.423 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(C)o4)c(=O)c3s2)C1 67239681 JOODCUSQXSDWJG-AWEZNQCLSA-N 458.544 1.423 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)cc1 95474712 VNUCRUYLVNNXTM-VYDXJSESSA-N 451.460 1.230 0 40 JDAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)cc2)c1 222735762 UUFDOGSNZPPROJ-UHFFFAOYSA-N 463.541 1.901 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCO)cc1 222869416 OHWLSIWZPJWAKN-KRWDZBQOSA-N 479.574 1.582 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 226649428 DNGNDMRQOPIGFT-NXEZDXNNSA-N 450.241 1.714 0 40 JDAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1 408590405 HBWSHMHHWOYVAV-UHFFFAOYSA-N 459.996 1.588 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(F)cc2)cc1 408626941 YLNAQNGTBXZFBB-UHFFFAOYSA-N 465.547 1.868 0 40 JDAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H](CO)Cc3ccccc3)C2=O)cc1OC 504522922 QMIVCMNIAGSGAQ-UXHICEINSA-N 469.538 1.667 0 40 JDAB biogenic CC(=O)N1CCN(Cc2ccncc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912971 FRMUHNNOJSNOKG-WXFUMESZSA-N 451.608 1.696 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 8751575 WECFUJBZKYXESV-UHFFFAOYSA-N 467.544 1.512 0 40 JDAB CC(=O)OC[C@@H](Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(C)cn23)n(C)c1=O)OC(C)=O 9090230 PPJAQRBHAPUSLL-GOSISDBHSA-N 467.482 1.001 0 40 JDAB CC1CCN(C(=O)[C@H](C)OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)CC1 9093340 MQEZPDNSKUREEZ-INIZCTEOSA-N 464.588 1.946 0 40 JDAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 9591478 PTGIJAFJLIPUFR-MRXNPFEDSA-N 456.451 1.632 0 40 JDAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 9713632 GGLSMRZKAZFLFV-BTYIYWSLSA-N 482.628 1.718 0 40 JDAB O=C(c1cnn(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1)c1cc(F)ccc1O 9766677 BYVXXOGSGDGLHK-UHFFFAOYSA-N 459.455 1.668 0 40 JDAB Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCOCC1 9783468 LOCMQHYSQNSRFI-UHFFFAOYSA-N 458.500 1.009 0 40 JDAB COc1cccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1 12909140 RWUFISQRRRUFMJ-MRXNPFEDSA-N 459.524 1.708 0 40 JDAB COc1cccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2cccc(OC)c2)c1 13023723 RNGMRJHOEPHXED-UHFFFAOYSA-N 458.467 1.340 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 13555622 ORTHFBWSMDZEKQ-ZHNFZGJGSA-N 466.469 1.020 0 40 JDAB COc1ccccc1C(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 14248345 KTSRGPDPOMQGSD-UHFFFAOYSA-N 463.512 1.180 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)[C@H]1CCS(=O)(=O)C1 14249430 WEYQMFOFZWAZHO-ZBFHGGJFSA-N 488.518 1.657 0 40 JDAB CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16010213 PCOQEQSJMJJEIL-ZHBILRMLSA-N 464.497 1.969 0 40 JDAB CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccco2)C2(C(=O)NC(=O)NC2=O)[C@H]2c3ccccc3C=NN12 16038440 WVIZHSKMPAOOCS-YESZJQIVSA-N 450.451 1.830 0 40 JDAB COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 16779086 KEAYTNPEBQQUGR-SXGWCWSVSA-N 463.493 1.684 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)NC(=O)NC1 19533059 UPRIDLDNXZJBTD-UHFFFAOYSA-N 472.933 1.138 0 40 JDAB COc1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCN(c5ccccc5)CC4)N3C2)cc1 22936830 UWYOLCRYIBNJMV-FBILRYNDSA-N 491.636 1.855 0 40 JDAB biogenic,in-vitro CS(=O)(=O)N1CCC(c2nn(CC(=O)OCc3ccccc3)c(=O)n2-c2cccs2)CC1 23141037 FNIGWDSTKXXBRX-UHFFFAOYSA-N 476.580 1.978 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)NCC1(N2CCOCC2)CCCCC1 23704785 PZIRDQXCLJEGAS-UHFFFAOYSA-N 482.622 1.283 0 40 JDAB COc1cc2nc(CN3CCOCC3)n(CC(=O)NCc3cccs3)c(=O)c2cc1OC 24573519 BDPJHMYJBUJWDC-UHFFFAOYSA-N 458.540 1.624 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(F)c4)c(=O)c3s2)C1 33141200 QVXMRZDMOYHOIA-ZDUSSCGKSA-N 458.519 1.983 0 40 JDAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccccn2)CC1 36585235 XOLAGFCKVUUDMG-QGZVFWFLSA-N 451.483 1.360 0 40 JDAB O=C([C@@H]1CCCN1C(=O)c1ccco1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 45873151 IZUUISFIVLAPPE-HNNXBMFYSA-N 475.552 1.422 0 40 JDAB Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)Nc2cc(Br)ccc2O)N(C)S(=O)(=O)N1 57730546 XFRCIEHHQQFEBH-GXTWGEPZSA-N 458.338 1.415 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)CC1 103024507 WLTWHPDJANMQMI-QHYAIYAISA-N 454.479 1.503 0 40 JDAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCC(=O)OCc1ccccc1 146846320 INMHVJLQELGJAK-NRFANRHFSA-N 459.495 1.759 0 40 JDAB COc1cc(NC(=O)[C@@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)c(OC)cc1Cl 208532244 MFOUYSDERNCILJ-HIFRSBDPSA-N 457.940 1.617 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222964785 MFXFRALAKSSBCG-OAHLLOKOSA-N 479.530 1.874 0 40 JDAB CCNC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)ccc1OC 223598552 RWKWNTQNJNWTPZ-UHFFFAOYSA-N 476.511 1.991 0 40 JDAB C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 260926407 IVFWANJQTAKBKL-CABCVRRESA-N 482.580 1.893 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n(C)c1=O 970800 FYHPDVRYOSTEDD-UHFFFAOYSA-N 451.870 1.957 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccccc3)C2=O)cc1 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488.609 1.442 0 40 JDAB CC(C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O 9883159 FAIDJESGHSVVCW-SCLBCKFNSA-N 473.507 1.525 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)n(C)c1=O 10219579 LIFISYRTVQEHEK-HZPDHXFCSA-N 484.553 1.832 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/C(=O)N2CCCc3ccccc32)CC1 12732559 WVAKNLJGQGTDFD-MDZDMXLPSA-N 458.540 1.660 0 40 JDAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 12749535 DNELMNAWRMCKOM-UHFFFAOYSA-N 459.497 1.618 0 40 JDAB Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 12885906 JJYFASUGASWJEP-UHFFFAOYSA-N 469.546 1.985 0 40 JDAB CCOc1ccccc1[C@@H](C(=O)NCCOC)N(CCOC)C(=O)Cn1nnc2ccccc21 13150776 XOFQWPXTCAPYTJ-QHCPKHFHSA-N 469.542 1.809 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 15569101 RBKRESADPTVSIU-UHFFFAOYSA-N 457.512 1.108 0 40 JDAB COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccccc3)CN21 15708709 UIIPGCPFROXPLB-NMLBUPMWSA-N 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CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@@H]1c1ccccc1 13148578 PHOABRGESCXRAO-LLGFUMIMSA-N 481.505 1.742 0 40 JDAB COC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 14248736 LTLGCLFQVJXQKY-CQSZACIVSA-N 494.595 1.779 0 40 JDAB C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1 14254262 PNARVDATOBZAIE-CRAIPNDOSA-N 466.556 1.992 0 40 JDAB CCCN(C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14580094 ZVEFYYLKHRABNJ-OAHLLOKOSA-N 475.505 1.595 0 40 JDAB COCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12 15390735 STQLHUUJAXMQEL-UHFFFAOYSA-N 460.494 1.974 0 40 JDAB Cc1cccc(NC(=O)CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C 18044808 GQWNDPJAAFGHDQ-UHFFFAOYSA-N 461.540 1.888 0 40 JDAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(OC)c3)CC2)cc1 20803010 IZNJEDMFPWXMDH-QHCPKHFHSA-N 495.580 1.182 0 40 JDAB CN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 22373439 DHSOANQQOPXASP-OAHLLOKOSA-N 450.586 1.200 0 40 JDAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)[C@@H]1c1ccc(OC)cc1 32722673 HMHGBXJECAKNLD-RDGATRHJSA-N 486.613 1.388 0 40 JDAB CCOC(=O)/C=c1/s/c(=C\c2c(Cl)cccc2Cl)c(=O)n1CC(=O)N1CCOCC1 33623773 DSGJOYANBYMZLQ-WBQIDJJASA-N 471.362 1.248 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cc(-c2ccco2)[nH]n1 40066826 MUAAQADVTACALP-UHFFFAOYSA-N 458.496 1.501 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(CC(=O)Nc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 54263567 HBENKAWKHSZYPA-UHFFFAOYSA-N 487.564 1.243 0 40 JDAB COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCOCC1 61886712 KCMAIMHGAFSSEW-UHFFFAOYSA-N 483.568 1.219 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 95115756 FWEUDIBXLLHASB-QILISPFLSA-N 475.501 1.483 0 40 JDAB COCCN1CC2(CCN(C(=O)C3CCOCC3)CC2)COc2ccccc2S1(=O)=O 96037189 HPUASDLEWXOTMB-UHFFFAOYSA-N 452.573 1.752 0 40 JDAB CN1C(=O)N(C)C(=O)C(Cc2cccs2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O 100742981 XMTILPPLYRGQKH-HOTGVXAUSA-N 454.552 1.608 0 40 JDAB CCNS(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1OC 222914819 IRFYBDIMIBYVCD-UHFFFAOYSA-N 455.558 1.804 0 40 JDAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225584216 XJSIVOAJPAZUQD-HNNXBMFYSA-N 461.515 1.912 0 40 JDAB CCOC(=O)CNC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5 253504013 BZFQPXQZBYDBBG-UUBUIJNXSA-N 468.550 1.595 0 40 JDAB biogenic,in-vitro CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)Cn3c(=O)cc(C)c4cccc(C)c43)[C@H]2O)CC1 257304059 SJXGRUDJSPILGV-DNRQZRRGSA-N 454.571 1.181 0 40 JDAB COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524731129 KYGNWLZQQQFZOD-INIZCTEOSA-N 476.482 1.037 0 40 JDAB biogenic C[C@@H]1Oc2c(cccc2C(=O)N(C)CCN(C)C(=O)c2cccc3c2O[C@@H](C)C(=O)N3)NC1=O 591440016 XKVWCMDHWVIIDO-KBPBESRZSA-N 466.494 1.970 0 40 JDAB CC(C)CN1C[C@@H]2Oc3cc(C4CCOCC4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534612068 FHDYFLCLQMOBDS-VWPQPMDRSA-N 467.632 1.253 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1COCCO1)S(=O)(=O)c1ccccc1)OCCO3 1335170 FNDRRBALMSTCOF-SFHVURJKSA-N 472.519 1.906 0 40 JDAB CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OCCOC)=C(N)O1 1801143 RWCFRDTXFOCRLT-QHCPKHFHSA-N 474.466 1.037 0 40 JDAB biogenic COc1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 3239468 ACAIQESOUHLECY-UHFFFAOYSA-N 462.524 1.532 0 40 JDAB COC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)nc1C 6300164 OGWANRSKZJMZSO-UHFFFAOYSA-N 466.545 1.297 0 40 JDAB COc1ccc(N2C(=O)C=C(NC3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 8771769 KVTPITSPRXAXPO-UHFFFAOYSA-N 471.535 1.904 0 40 JDAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1 9451161 QDNJYFVMRQQOAT-QHCPKHFHSA-N 455.536 1.991 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1C 9577535 ZHGGKMLHDBJPEP-NRFANRHFSA-N 491.566 1.182 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)cc1OC 9593442 SPDKHMOOKXSFIN-INIZCTEOSA-N 491.541 1.729 0 40 JDAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 9635325 HWHXGGOFKZPRPF-QGZVFWFLSA-N 496.563 1.346 0 40 JDAB C[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 9712982 NXLUGHBMJDKVBG-SNVBAGLBSA-N 477.348 1.590 0 40 JDAB O=C(NCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 12080798 ZFYUZIREZDQMBF-QGZVFWFLSA-N 482.356 1.229 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1S(=O)(=O)N1CCOCC1 12938383 RKFYUJITXLVNTM-UHFFFAOYSA-N 456.524 1.193 0 40 JDAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 13113385 MWYKROBUMSSTRF-JPYJTQIMSA-N 459.568 1.728 0 40 JDAB Cc1cccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCOCC2)c1 19819050 ZDVRXWNHQYCCTB-OAQYLSRUSA-N 493.607 1.413 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCN(CC)CC4)sc3c2=O)cc1 21886406 DWHRFORIWDLYMD-UHFFFAOYSA-N 470.555 1.810 0 40 JDAB NC(=O)CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1C1CC1 23365482 QHTBEAWOJXWLDR-MRXNPFEDSA-N 463.585 1.343 0 40 JDAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23717408 TZJQBDHTWVLEGQ-UHFFFAOYSA-N 472.552 1.369 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C1=O 23881522 VFFLQDWRCKNLCS-FDDCHVKYSA-N 486.550 1.646 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC[C@@H](C(F)(F)F)NC3=O)CC2)c(C)c1 32670953 JADUHGOGMAZNNB-CVEARBPZSA-N 461.506 1.902 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C(C)C)cc1 32882632 XLGWKUUMZZJDJL-OAQYLSRUSA-N 462.572 1.546 0 40 JDAB COC(=O)c1ccccc1NC(=O)Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O 33309066 XGSZDVGAVXFWGW-UHFFFAOYSA-N 453.484 1.526 0 40 JDAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1 39988392 FRFMOXPRCFPLGH-IRLDBZIGSA-N 486.631 1.597 0 40 JDAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)NCc1ccc2c(c1)OCO2 57520297 WLXJYBPQKBATCW-UHFFFAOYSA-N 452.496 1.692 0 40 JDAB CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC 108989466 STSRRNLARBKCHG-NTUHNPAUSA-N 485.287 1.855 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222423943 ZHNPGLKAQQUWBI-MRXNPFEDSA-N 461.540 1.653 0 40 JDAB Cc1ccc(-c2csc(NC(=O)CN3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)n2)cc1 257309290 UAIONTDJQGPSAG-RXVVDRJESA-N 464.613 1.918 0 40 JDAB C[C@@]1(NCCNS(=O)(=O)c2cc(Br)ccc2Br)CCS(=O)(=O)C1 575424168 SNHSDPXWNOYLFG-CYBMUJFWSA-N 490.239 1.657 0 40 JDAB CC(=O)NCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643558269 BRMXPKFJCIMFTP-SFHVURJKSA-N 466.966 1.348 0 40 JDAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCNC(=O)C2)OCCCCCN1 643576218 SXOAMFYXIBEYAA-UHFFFAOYSA-N 464.566 1.940 0 40 JDAB COC(=O)N1CCN(c2nnc(CNC(=O)c3cccs3)n2CCc2cccc(C(N)=O)c2)CC1 1517720881 NOOUJOKUINRCMX-UHFFFAOYSA-N 497.581 1.500 0 40 JDAB NC(=O)COc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1 2220907 UJYYYRCHOCUQEI-DHDCSXOGSA-N 457.309 1.992 0 40 JDAB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(C)C)C(N)=O 6134952 ZDUPPWYQCQVNJD-BJLQDIEVSA-N 474.558 1.471 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)NCc3ccccc3)CC2)cc1 8882918 WGXYTHWQXUMVOU-UHFFFAOYSA-N 473.551 1.965 0 40 JDAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 8894432 ASULKRPCKWJEDG-SBUREZEXSA-N 469.519 1.437 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCOCC1 9192247 ORLHQXZXGPWHKL-UHFFFAOYSA-N 463.531 1.818 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CNC(=O)Cc2cccc3ccccc23)CC1 9448454 PUZWQHIECKTZRY-UHFFFAOYSA-N 470.551 1.636 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)ccc1F 9577847 RMDUCZKZQQFKJQ-IBGZPJMESA-N 467.494 1.443 0 40 JDAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OCC 9634060 ZMZGICJXMRRKTK-UHFFFAOYSA-N 479.511 1.043 0 40 JDAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(N2CCOCC2)cc1 9789104 DPOLOQJVKHVYTK-UHFFFAOYSA-N 476.574 1.997 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccccc1)N(C)C 11997900 SZWYWWIXSAIBTA-QGZVFWFLSA-N 467.569 1.343 0 40 JDAB CC(C)[C@@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12879867 BVOCOEGSXDHYGO-XKGZATSBSA-N 456.499 1.178 0 40 JDAB biogenic O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCN(C(=O)N2CCCC2)CC1 14077241 QNCDTVJICMZUHE-UHFFFAOYSA-N 492.598 1.219 0 40 JDAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14114823 HVCRHFVGMUGSFV-FUOUSFIGSA-N 481.640 1.030 0 40 JDAB O=C(NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(-c2ccccc2)cc1 14168440 IKEKVUSSVDAPNF-UHFFFAOYSA-N 450.539 1.086 0 40 JDAB O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCO3)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=N1 14607012 ZZSDEUHWMLBYIK-QGZVFWFLSA-N 479.493 1.145 0 40 JDAB O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)NC(N2CCN(c3ccc(F)cc3)CC2)=N1 14607030 GQFPWFPRDURIFC-GOSISDBHSA-N 453.474 1.602 0 40 JDAB C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15959406 XSTLMEBUFXOMLV-FDUSWZQSSA-N 469.881 1.370 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n1 16046451 JVNIBPZIRPSMHQ-UHFFFAOYSA-N 450.586 1.656 0 40 JDAB COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccco2)CC1 19593909 IHVXMSMJXPSZFC-QFIPXVFZSA-N 493.524 1.390 0 40 JDAB Cc1ccccc1OCC(=O)NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1 21453593 IXUVELXXYUTLDH-UHFFFAOYSA-N 458.496 1.277 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccco1 22536173 IMNRVJJWLJWLEM-WOJBJXKFSA-N 454.483 1.532 0 40 JDAB Cn1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nnc1[C@H]1CCS(=O)(=O)C1 23139349 NUULEHXHIWQOKF-LBPRGKRZSA-N 482.588 1.930 0 40 JDAB CCNC(=O)NC(=O)CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 30291443 BSCYVWCARAIATB-UHFFFAOYSA-N 452.455 1.670 0 40 JDAB O=C(CN1CCN(C(=O)CSc2nnnn2Cc2cccs2)CC1)Nc1cccc(F)c1 35361676 XAIWHIPROVFELZ-UHFFFAOYSA-N 475.575 1.797 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)C2)cc1 58298255 XKNQTAUMAYCPTD-FGZHOGPDSA-N 480.675 1.458 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222471536 YDTCZSZCZFVSCJ-QGZVFWFLSA-N 475.567 1.696 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222795369 WFJGLJLQDOPEKV-MRXNPFEDSA-N 493.582 1.642 0 40 JDAB C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 224222589 BXPQWZBWXZRMHB-OAHLLOKOSA-N 487.575 1.426 0 40 JDAB CC1(C)CC(NC(=O)CCOCCOCCOCCOCCOCCC(=O)O)CC(C)(C)N1O 1083098616 HHWHHSCPMGYFSC-UHFFFAOYSA-N 492.610 1.461 0 40 JDAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)c1C 3436739 VAETXIFFZMXRQS-INIZCTEOSA-N 470.526 1.181 0 40 JDAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 8776242 YOZIHMJVCFWCQS-UGKGYDQZSA-N 481.513 1.843 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(F)cc2)cc1OC 8816585 GIUNDJLTCWCKRZ-UHFFFAOYSA-N 479.530 1.762 0 40 JDAB Cc1ccc2nc3c(cc(C(=O)N[C@H]4CCS(=O)(=O)C4)n3Cc3ccccc3)c(=O)n2c1 9003988 HIVGOOGVBWJMBH-KRWDZBQOSA-N 450.520 1.923 0 40 JDAB COc1ccc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC 9127577 JKECXWVJDNTQFC-ZDUSSCGKSA-N 464.496 1.755 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)c(C)c1 9583987 KBNOZWBSGRTWOV-VGOFRKELSA-N 495.623 1.134 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 9806804 DRRDRSJFOPNRKI-INIZCTEOSA-N 465.959 1.934 0 40 JDAB O=C1NCCN(S(=O)(=O)c2ccc(F)cc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 9926433 FPZGTEWRNHUMNG-HXUWFJFHSA-N 460.531 1.054 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2c(C)cc(C)cc2C)c(N)n(Cc2ccccc2)c1=O 10021967 PONDWZQXGCQCKC-UHFFFAOYSA-N 493.516 1.778 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1C 12638819 ZQVFXAOCOTZHMV-LLVKDONJSA-N 459.908 1.070 0 40 JDAB Cc1cccc(OCCCNC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 12781163 IXWULTDPPDRYMP-SFHVURJKSA-N 466.581 1.659 0 40 JDAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12867617 BTFQEQWINILQLA-UHFFFAOYSA-N 489.488 1.950 0 40 JDAB CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 13114871 CQJOHBFQSMQTFR-OAQYLSRUSA-N 466.560 1.393 0 40 JDAB CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)[C@H]1CCS(=O)(=O)C1 13145472 URXFQNUETLKMDZ-HNNXBMFYSA-N 474.491 1.268 0 40 JDAB O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 13503112 MQIGIWAFMUZXEL-MRXNPFEDSA-N 453.492 1.021 0 40 JDAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc32)C[C@@H](C)O1 16837408 JQJJKGOMUZUBIV-QGFMHUBQSA-N 491.610 1.687 0 40 JDAB COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C(=O)N=C2O)cc1OC 17015727 OBSBAIOQIIZYQT-GJZUVCINSA-N 478.549 1.892 0 40 JDAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC[C@@H]2CCCO2)cc1 17315148 ONCNDJPTSCJMOQ-KRWDZBQOSA-N 486.554 1.021 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)NCCc2ccccc2)CC(=O)N3)CC1 19821411 HGTDZGVSFZMJLA-KRWDZBQOSA-N 467.526 1.334 0 40 JDAB CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 20803143 PSTCCSVOUXYIDU-QFIPXVFZSA-N 478.597 1.683 0 40 JDAB CCOC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 22504455 LNMBCERRNDSFIV-UHFFFAOYSA-N 494.552 1.264 0 40 JDAB C[C@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1=O 23731688 XCFQVHXSWUQVEZ-GOSISDBHSA-N 476.477 1.570 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1 23995173 DPFDROBHZZZGJW-UHFFFAOYSA-N 488.610 1.971 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)NCc1ccccc1 27086158 OLADYDKHLVUZCR-UHFFFAOYSA-N 495.399 1.781 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN(C)CC(=O)Nc2ccc(OC)cc2)C1=O 32753389 UOMMRIPYVJRIRM-QHCPKHFHSA-N 453.499 1.454 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 35336619 SJXZMWJCMDJCGE-UHFFFAOYSA-N 470.595 1.929 0 40 JDAB Cc1nnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 56992070 NSRZXOGFWRDAQD-UHFFFAOYSA-N 498.638 1.698 0 40 JDAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)c1 64887528 YVAROPVXIPHDFA-UHFFFAOYSA-N 465.897 1.980 0 40 JDAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(c4ccc(=O)n(C)n4)CC3)cc2)nc(C)n1 90592514 DHWBGKRLVXHQMM-UHFFFAOYSA-N 497.581 1.843 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)c1 95947822 XPBIYAOAWOXIJZ-UHFFFAOYSA-N 451.482 1.379 0 40 JDAB COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21 100872776 WIXKXTBYKDAKCF-MRCUWXFGSA-N 497.620 1.744 0 40 JDAB O=C(CN1C(=O)c2ccccc2Oc2ncccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 101367051 VNAXVCHMYHOBQU-INIZCTEOSA-N 456.524 1.165 0 40 JDAB O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408616632 ZQVZEPBRVCUXLW-KRWDZBQOSA-N 454.502 1.879 0 40 JDAB NC(=O)C1CCN(C(=O)[C@@H]2CN(Cc3ccc(-n4ccnc4)cc3)CC23CCOCC3)CC1 585101987 QOWALMWIGWEGJZ-QFIPXVFZSA-N 451.571 1.825 0 40 JDAB O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CCCn2cncn2)CCO1)N1CCOCC1 585284483 LHGKJDRREMNOCR-HSZRJFAPSA-N 475.521 1.123 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(S(=O)(=O)C1CCOCC1)C2 1549167826 RREKSYHUZKYFNO-OAQYLSRUSA-N 491.610 1.056 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CNC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1 2134431 FXUYFTSKCDUEBN-BWZHCXAASA-N 478.498 1.315 0 40 JDAB biogenic CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 2657426 KVSGUUKNEKROAA-UHFFFAOYSA-N 491.570 1.932 0 40 JDAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3304112 TWRAESLPTPGCSG-LBPRGKRZSA-N 492.533 1.158 0 40 JDAB Cc1ccc2nsnc2c1S(=O)(=O)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 8666378 UOTBVRGDDNJCOW-UHFFFAOYSA-N 488.547 1.796 0 40 JDAB CCn1c(SCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1 9120574 YJCQQAOYWCCZRN-UHFFFAOYSA-N 465.513 1.479 0 40 JDAB COc1ccccc1C1=NO[C@H](Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)C1 9144958 ZFNBPRAMHORQGW-INIZCTEOSA-N 475.509 1.643 0 40 JDAB O=C(Cn1cnc2ccccc2c1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9502624 XAEJICNTCFGWGQ-UHFFFAOYSA-N 476.924 1.945 0 40 JDAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)s1 9631015 FPMSQPXGHAQWFF-YPMHNXCESA-N 487.939 1.723 0 40 JDAB CC(=O)c1cccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)c1 10288306 SAZNJWJCSIEHMT-UHFFFAOYSA-N 493.607 1.497 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)NCCOC(=O)CC(c2ccccc2)c2ccccc2)n(C)c1=O 12580261 UCZCQWHXSSIDJE-UHFFFAOYSA-N 489.532 1.315 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(C[C@H]2CCCO2)CC1 12693257 UFKGYJLYWYISOL-QUCCMNQESA-N 455.646 1.718 0 40 JDAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)C1 13721682 ZUBDFOZLKZQOGL-AWEZNQCLSA-N 458.558 1.353 0 40 JDAB CCCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 14244461 QIMGPULKVAIDAH-UHFFFAOYSA-N 465.597 1.663 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 22912729 FNYHTZLDXMQVFF-MHZLTWQESA-N 491.592 1.714 0 40 JDAB CCOc1ccc(N2C(=O)CN(CCOc3ccc(OC)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 31773795 CKJPKLSBDFWOKQ-FCHUYYIVSA-N 460.552 1.987 0 40 JDAB C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 32669974 MLALQQNLAOCSPV-SMDDNHRTSA-N 475.445 1.741 0 40 JDAB Cc1ccc(N2C(=O)N(CC(=O)N3CCN(c4nn5c(C)cc(=O)nc5s4)CC3)C(=O)[C@H]2C)cc1 32909773 SKUMYCCWDIIOLY-MRXNPFEDSA-N 495.565 1.274 0 40 JDAB Cc1cccc(NC(=O)CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1C 32970853 XWUPQYMTZFSGEO-UHFFFAOYSA-N 451.570 1.683 0 40 JDAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)NC[C@@H]2CCCO2)c2ccccc12 39556473 QMTXFUTYIWFRLT-WSLMLHKMSA-N 470.551 1.509 0 40 JDAB C[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2N1 80338677 HUUXMQAANHUHKV-RNCFNFMXSA-N 461.422 1.634 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(OC(C)=O)OC(C)=O)C=C[C@]3(C)O2)cc1 100341886 OVWDQTOGFDIBJM-AFXFGAOOSA-N 457.435 1.519 0 40 JDAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 102213600 XPZWMJRAJFAMQJ-ZRGWGRIASA-N 456.536 1.944 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 103038544 IQHPCNVMYOTTNZ-FGZHOGPDSA-N 485.606 1.740 0 40 JDAB COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n3[C@@H]3c4ccccc4O[C@]312 105545474 XUTCDQQYZSBUMS-XFBBEWPSSA-N 464.499 1.368 0 40 JDAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)C2CCOCC2)CCO1)N1CCOCC1 585286437 OYXPYHDDBNQUJE-HSZRJFAPSA-N 466.962 1.992 0 40 JDAB Cc1nc(S(=O)(=O)N2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cn1C 1549166907 KGTSOCNNQHKZTC-OAQYLSRUSA-N 487.626 1.988 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NC[C@@H]1CCCO1 3958551 TYHOLCCAHGMJDS-HNNXBMFYSA-N 476.946 1.275 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCCSc1ncccn1 9001501 ZWGBNPGUAVIRNN-UHFFFAOYSA-N 478.582 1.722 0 40 JDAB COc1ccc(CCNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 9120450 AQWSSNFOLDDBBA-UHFFFAOYSA-N 480.514 1.371 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)n1 9354713 ABWPJDVVVFINFH-UHFFFAOYSA-N 485.584 1.785 0 40 JDAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)n1 9379018 USEFJTVZRBMNTL-CYBMUJFWSA-N 460.589 1.904 0 40 JDAB Cc1nn(CC(=O)N2CCN(c3ncccn3)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9691426 KPZRMLBNOHVUAP-UHFFFAOYSA-N 481.582 1.390 0 40 JDAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C 9699423 RZLQJUYFJNQOPA-UHFFFAOYSA-N 495.565 1.926 0 40 JDAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9882675 XOQYAWZZLOPVML-UHFFFAOYSA-N 486.550 1.203 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9974847 PLWVGIQOXJMZGF-LJDSDSDDSA-N 458.847 1.802 0 40 JDAB COCCN(C(=O)CNc1ccc(F)c(F)c1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 11041294 ZQYBHLPOIBZDCZ-UHFFFAOYSA-N 477.443 1.676 0 40 JDAB CCC(=O)N1CCN(C(=O)c2cn(CCCOC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666217 LLPGIVPJVJPIBL-UHFFFAOYSA-N 451.527 1.870 0 40 JDAB COc1cccc(NC(=O)c2ccccc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 12603814 JSQBDROUUWESJH-UHFFFAOYSA-N 462.466 1.333 0 40 JDAB O=C(CCn1cnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12849879 OKZZVCABEQZCKA-UHFFFAOYSA-N 460.943 1.973 0 40 JDAB COCCN(C(=O)COC(=O)c1cc(C)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12866836 BCEOFMIVKJXXFS-UHFFFAOYSA-N 470.482 1.213 0 40 JDAB COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)c1 13564878 GFJGSUVDKGGBHQ-NRFANRHFSA-N 455.559 1.943 0 40 JDAB CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 15276286 FYPKLJZUFDBZSY-UOWZRNCZSA-N 474.561 1.890 0 40 JDAB CN(C)c1nc(N2CCOCC2)nc(N2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=N)n1 16855408 BSZPIQCXPUDFQD-UHFFFAOYSA-N 451.318 1.869 0 40 JDAB CCOc1ccc(OCCNC(=O)COC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)cc1 19355143 UKRHDVQCVUHILT-UHFFFAOYSA-N 455.467 1.489 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCOCC1)OCCO3 19372820 GMOPKUFCXWRCFB-JOCHJYFZSA-N 460.494 1.756 0 40 JDAB COc1ccc(-c2cc(C(=O)NCC(C)(C)N3CCOCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 19797490 OJIAXVBVJXPGQY-SFHVURJKSA-N 476.599 1.759 0 40 JDAB COc1cccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)c1 20410446 ACASYHWEXCXODG-SFHVURJKSA-N 453.451 1.555 0 40 JDAB biogenic COc1ccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)cc1 20464747 YEYBFEUJCXSGFH-WZYRSQIMSA-N 456.543 1.128 0 40 JDAB biogenic,in-vitro COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 20611481 CKTMFWXZDIHQKN-LZISPXOZSA-N 462.506 1.190 0 40 JDAB biogenic COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)N3CCc4ccccc4C3)c(=O)c2cc1OC 20762387 HWXGCONDGRMMFQ-HNNXBMFYSA-N 450.495 1.503 0 40 JDAB biogenic CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)NCCC(C)C)CC2)cc1 21281932 DGVGVACKZIVXBG-UHFFFAOYSA-N 483.587 1.901 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 23948193 VVIVYOCSYVNKDX-HSZRJFAPSA-N 470.551 1.987 0 40 JDAB O=C(NCc1nc2ccccc2s1)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 24589213 MISOYYWZTZCKKX-CQSZACIVSA-N 465.578 1.692 0 40 JDAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32724236 KSCIXLAGFMDDPD-INIZCTEOSA-N 461.569 1.715 0 40 JDAB CNC(=O)c1nn(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)c2ccccc12 32903111 QMGXMXIOXGEOEI-UHFFFAOYSA-N 483.550 1.569 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4F)c(=O)c3s2)C1 33141195 WJOYXGLSBDWHNP-CYBMUJFWSA-N 458.519 1.983 0 40 JDAB O=C(Cn1nnnc1-c1ccsc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 41105100 NZJUBOFSDGYPJB-UHFFFAOYSA-N 458.569 1.423 0 40 JDAB C[C@@H](C(=O)NCCNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1)n1nc(-n2cccn2)ccc1=O 70637680 JEGPYNXNIUCTMX-INIZCTEOSA-N 479.541 1.521 0 40 JDAB CC(=O)O[C@@H]1[C@H]2C=C(C(=O)O)[C@H]3C[C@@H]4[C@H]([C@@H]3[C@H]2[C@H](O)[C@H]1C)[C@H]1C(=O)O[C@@H]2CC[C@@]4(C)O[C@]1(O)[C@@H]2C 100068836 OTGHTIDLDTWPFJ-ROQUJFDLSA-N 490.549 1.503 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCc3ccccn3)CC2)cc1 101509066 MEOMQEOPEYHDNI-HDICACEKSA-N 474.583 1.608 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222863009 LVRLVJINBQDIBI-MRXNPFEDSA-N 480.562 1.610 0 40 JDAB CC(C)(C)OC(=O)N1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](N)[C@@H](CNC(=O)[C@@H]2C1)O3 253407000 VNJAYUCINSYXKU-GZMOKQHVSA-N 488.585 1.522 0 40 JDAB CN(C)c1nc(O)cc(CN(C)[C@H]2CCN(C(=O)CNC(=O)Nc3cccc(Cl)c3)C2)n1 622539610 IWBYYZZFEPCLKA-KRWDZBQOSA-N 461.954 1.756 0 40 JDAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)Cc2ccccc21 643554104 AQLRLDXGYHRJRL-UHFFFAOYSA-N 480.565 1.999 0 40 JDAB Cc1nc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)cc(C2CCNCC2)n1 2037879804 QSOVRLIKEUFKAB-AOMKIAJQSA-N 467.570 1.501 0 40 JDAB COc1ccc(CCn2c(O)c([C@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1OC 2140349 DFNCNXIRUQWMTA-QFIPXVFZSA-N 483.521 1.754 0 40 JDAB biogenic Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1 6281109 LNYFUGBRXLMRKA-HNAYVOBHSA-N 498.565 1.800 0 40 JDAB CCOC(=O)CN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 8824826 ZJOJRMJSFYZKOB-UHFFFAOYSA-N 480.514 1.894 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O 9441954 POANDVFKXRFYDB-AWEZNQCLSA-N 482.536 1.333 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCc1ccc(Cl)cc1 9577646 AGKOSSFXWFJLFW-IBGZPJMESA-N 483.949 1.957 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)c(=O)[nH]c1=O 9730357 CZROLGWNCSSFFV-OAHLLOKOSA-N 464.478 1.461 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(N)n(Cc2ccccc2)c1=O 9788843 XWWPQTWJIZSUNM-UHFFFAOYSA-N 479.522 1.317 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)CC2)cc1 10288318 ZQGDCPHOGFHFBM-UHFFFAOYSA-N 495.579 1.023 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)N1CCOC1=O 12554736 WRGZACSMQDMSJL-UHFFFAOYSA-N 476.580 1.659 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12749644 BJXLXBHZLSSZKT-LJQANCHMSA-N 460.512 1.959 0 40 JDAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1 13672322 MXXBIFZDPYEOAT-MRXNPFEDSA-N 464.540 1.922 0 40 JDAB Cc1csc(CC(=O)N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)n1 14017763 QNQGAVACUJOCDQ-QGZVFWFLSA-N 494.614 1.905 0 40 JDAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14168200 CVBAQHIGHDNCOO-UHFFFAOYSA-N 496.589 1.921 0 40 JDAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@H](C)CCC[C@H]1C 14197890 YOQSNHYWVYTGNP-BZUAXINKSA-N 454.545 1.847 0 40 JDAB CCOC(=O)C1=C(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)NC(=O)NC1 17957353 SKULGDBRXBOEOT-UHFFFAOYSA-N 458.544 1.385 0 40 JDAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20106287 BNKSTHFCGJDHTP-UHFFFAOYSA-N 454.526 1.436 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20566103 BDKIGIFEXDTMRD-ZKNHNOBHSA-N 450.333 1.862 0 40 JDAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(Br)c1 22228913 XWIHEVZANHFMGD-UHFFFAOYSA-N 496.383 1.767 0 40 JDAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 24676837 DZPPBELSJMDEJK-KRWDZBQOSA-N 461.581 1.157 0 40 JDAB COc1cc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc(OC)c1OC 26533978 PVVAISTWMRYPSS-WOJGMQOQSA-N 455.467 1.815 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C[C@@H](C)O1 30596380 DPOXEDNRLJBSTJ-CALCHBBNSA-N 453.586 1.500 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 35363866 NUECCNYFQWXVIR-VBXZMTOYSA-N 453.926 1.992 0 40 JDAB biogenic O=C(CN1CCN(C(=O)CSc2nnnn2C2CC2)CC1)Nc1ccccc1C(F)(F)F 35380370 IOYTXBXKWXZSPI-UHFFFAOYSA-N 469.493 1.902 0 40 JDAB O=S(=O)(Nc1cc(F)cc(N2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 62595029 UYUCOZNNWJVMNL-UHFFFAOYSA-N 485.559 1.484 0 40 JDAB C[C@H](C(=O)NCCO)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222887920 NXLORQNZJQBDMQ-QGZVFWFLSA-N 491.585 1.725 0 40 JDAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1 225534470 QYHMXHQGPIAQSZ-HXUWFJFHSA-N 497.595 1.287 0 40 JDAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCCN1CCCC1=O 244986161 JIKZNAZKSOWORM-UHFFFAOYSA-N 491.592 1.182 0 40 JDAB NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccccc1OCCN1CCCC1=O 257224606 FCNPIWIXFHOECV-NRFANRHFSA-N 450.539 1.500 0 40 JDAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCCN3CCOCC3)c2)C1 257275917 NRNJEMKUYRRLEL-VWLOTQADSA-N 452.555 1.713 0 40 JDAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)c1cc(C)nc(N2CCCCC2)n1 257281932 ORNSZXLNIAKGPQ-JOCHJYFZSA-N 450.587 1.890 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575425047 DLHCCILWJBQPLE-SJORKVTESA-N 469.541 1.024 0 40 JDAB CCOC(=O)Cn1nnnc1CN(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 926669 UCBYIQJDVUEUOY-UHFFFAOYSA-N 483.573 1.029 0 40 JDAB C[C@H](CSc1nc2ccccc2o1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 8709725 ZMFKZJUKLMYDAH-ZDUSSCGKSA-N 456.528 1.830 0 40 JDAB CCOc1ncccc1C(=O)N(C[C@H]1CCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8735211 UNHCDZFVOBIPIK-QGZVFWFLSA-N 465.510 1.787 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2-c2ccccc2)C1=O 8987321 BPLYDVNOVLQHTK-OAQYLSRUSA-N 451.512 1.729 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)CSc2nnc(C)n2-c2ccccc2OC)c(=O)[nH]c1=O 9245657 KOIJEEZBPREZKR-UHFFFAOYSA-N 473.559 1.572 0 40 JDAB COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCNC(C)=O)cc3nc2s1 9274493 GOHIAJZMEVZRPQ-UHFFFAOYSA-N 452.496 1.922 0 40 JDAB Cc1cc(C)n2nc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)nc2n1 9512016 NYKQESIPKUMUPX-UHFFFAOYSA-N 485.570 1.615 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 9512618 XMPWECLETGWISR-FQEVSTJZSA-N 467.613 1.694 0 40 JDAB COc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC 9690183 YQKQHWMIPYKDJV-UHFFFAOYSA-N 453.542 1.028 0 40 JDAB O=C(NCCCN1CCCC1=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739721 UQYPSRFUAQDIMA-UHFFFAOYSA-N 490.607 1.957 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 9747227 YPTNGBHVFSRDPU-UHFFFAOYSA-N 493.607 1.232 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nccn1-c1ccc(Cl)cc1 10244228 CUVHNXXUVULLQE-OAHLLOKOSA-N 471.004 1.770 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 10474230 ASDWMAMMFRHRBU-LZLYRXPVSA-N 468.572 1.956 0 40 JDAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)n1 12062483 DXPWYRXSJQMXBB-UHFFFAOYSA-N 482.931 1.685 0 40 JDAB O=C(CSc1nnnn1Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12684146 GITAEXYQCIUVLR-UHFFFAOYSA-N 464.598 1.408 0 40 JDAB Cc1sc2ncnc(N3CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)CC3)c2c1C 12757153 KBWJFADQXQQULN-XJKSGUPXSA-N 480.612 1.760 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)C1=O 12819745 BWZYTSNVSJUYQG-ZUOKHONESA-N 493.567 1.027 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 12880327 SOWBFGVSBBAIEM-BEFAXECRSA-N 459.524 1.817 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(C(F)(F)F)cc3)CC2)cc1C(N)=O 12893523 YUMKXFYVPJNABN-UHFFFAOYSA-N 486.516 1.902 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 13000024 QTCZIXGXKBHEKP-WCCYLALTSA-N 493.630 1.900 0 40 JDAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1)C(N)=O 13120656 HTBVBXTXWZREIS-CQSZACIVSA-N 477.568 1.573 0 40 JDAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 14230984 HOIWBNKDJGEXHE-KRWDZBQOSA-N 477.564 1.531 0 40 JDAB Cc1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 20245184 YUDUCMVFNJHUBT-UHFFFAOYSA-N 461.519 1.875 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)CC1 22586873 DSDJZKJWWOGIPY-UHFFFAOYSA-N 470.551 1.919 0 40 JDAB CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 24978605 UDFGYERJHMWNJF-UHFFFAOYSA-N 454.526 1.257 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1 30963416 ISLANNVSVFUNSO-FXAWDEMLSA-N 453.586 1.372 0 40 JDAB COc1ccccc1N1C(=O)C[C@@H](N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 97589978 RLSVSUMBHNGLJP-DYESRHJHSA-N 451.479 1.311 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)NC(=O)N[C@@H]1c1ccccc1 103125914 PHOABRGESCXRAO-XGHQBKJUSA-N 481.505 1.742 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223399539 WJQSMFPJWSZGQX-NRFANRHFSA-N 476.599 1.861 0 40 JDAB CN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O 224051468 BKHDPVSOIKOIHX-UHFFFAOYSA-N 483.568 1.121 0 40 JDAB CC(=O)NCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257289950 QAWONZVLNCHJKU-HSZRJFAPSA-N 464.994 1.628 0 40 JDAB Cc1c(C(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)oc2c(F)cccc12 257292904 QNKSWRBAWFOANV-JXFKEZNVSA-N 454.520 1.944 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3I)C(=O)[C@@H]12 408975881 ORELDGYNQDOLNM-GJRWTSMGSA-N 497.241 1.557 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1C 409369277 AKUJOXUVXWWZFX-OAHLLOKOSA-N 467.569 1.690 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(C3CCCC3)C[C@H]21 1534613709 WQUSJSHBDCVCLK-XJUOHMSHSA-N 479.643 1.539 0 40 JDAB O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)N[C@H]1CN2CCC1CC2 2049252042 CDVMKLNTMRENTL-ROUUACIJSA-N 462.506 1.861 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4C)CC3)nc21 2356333 CCCOQYBJYSIHLA-UHFFFAOYSA-N 480.550 1.655 0 40 JDAB O=C(CCS(=O)(=O)c1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 8705318 GDKDGAWDBZEXHP-UHFFFAOYSA-N 470.544 1.327 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)C1CCCCC1 8752746 QTIHBNRQHBEHQJ-UHFFFAOYSA-N 472.405 1.979 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)n(C)c1=O 8861181 QVYWBUBMGAWCSU-UHFFFAOYSA-N 451.512 1.716 0 40 JDAB CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9379257 WNCDRRSTGZHUBZ-UHFFFAOYSA-N 465.597 1.878 0 40 JDAB COc1ccccc1CNC(=O)Cn1c(=O)c2sccc2n(CC(=O)N2CCCCCC2)c1=O 9409848 IZZUFEUXZRRMKC-UHFFFAOYSA-N 484.578 1.952 0 40 JDAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577765 QDJLQIRWXBZAOZ-SFHVURJKSA-N 469.922 1.649 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9609023 OCJQWXFVKSIMKN-INIZCTEOSA-N 493.563 1.479 0 40 JDAB C[C@H](CNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)OC12CC3CC(CC(C3)C1)C2 9614380 JLFVQYZQDJUGPN-KWJFTMPMSA-N 461.584 1.889 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 9764175 CSFMRSAXHHVVPI-QFIPXVFZSA-N 499.520 1.933 0 40 JDAB 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CCCCn1c(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 24213725 LEYHQWJPWGPJBE-FQEVSTJZSA-N 494.596 1.558 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCCc1ccc(OC)cc1 25703594 AVZVWENHCASYMN-UHFFFAOYSA-N 488.537 1.791 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(-n2cnnn2)cc1 32960723 PABOJDCYEJXNJY-HXUWFJFHSA-N 472.527 1.765 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@H]([C@@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 35363899 ZOBOOOFWKKFYKT-PZUGZIAASA-N 463.490 1.334 0 40 JDAB biogenic CCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cc(C)ccc2OC)CC1 36596333 VQJQGJHUHOYHOQ-QFBILLFUSA-N 459.586 1.218 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@@H]1CCCN1C(=O)c1ccccc1 40058944 IGAGBZSFWLJJOI-FQEVSTJZSA-N 457.552 1.629 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(C)C)cc1C 40159106 CGOGVJZEFPSNPD-HXUWFJFHSA-N 494.591 1.994 0 40 JDAB O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cccc(S(=O)(=O)N2CCOCC2)c1 48278337 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O=C(NC1CC1)c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9882210 OOSZIFKOXLRQSH-UHFFFAOYSA-N 465.553 1.401 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccsc4c(=O)s3)C2)cc1 9938760 IBAMPXZHSNQDGY-CQSZACIVSA-N 478.621 1.941 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 12640399 BPYQFFQXRATSBP-UHFFFAOYSA-N 487.625 1.524 0 40 JDAB C[C@]1(NC(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)CCS(=O)(=O)C1 12801361 NCCIOFMPBYFLKF-NRFANRHFSA-N 477.489 1.454 0 40 JDAB C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12908919 LADHYLUAEYFVMQ-CYBMUJFWSA-N 458.496 1.180 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 13031248 HAPJHXGKNNCDHS-UHFFFAOYSA-N 464.975 1.987 0 40 JDAB NC(=O)c1nn(CC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c(=O)c2ccccc12 13109719 QWVPPCRXAIJXJP-UHFFFAOYSA-N 462.535 1.450 0 40 JDAB CS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C3=O)ccc21 13115813 FSZQGMGVCGRYJF-IBGZPJMESA-N 466.519 1.836 0 40 JDAB CCn1c(CCC(=O)NCCc2nnc3ccccn23)nc2cc(S(=O)(=O)N(C)C)ccc21 22086691 KREBDZZTPDHAAW-UHFFFAOYSA-N 469.571 1.641 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22788793 BPOFNVJFGZCGNM-IBGZPJMESA-N 493.674 1.721 0 40 JDAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)N2CCCCCC2)CC1 22792016 LTIMATCGUAFIAO-INIZCTEOSA-N 461.632 1.683 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)NCc3ccncc3)c(=O)c2cc1OC 32123962 BEGFTSBEXQIQFI-KRWDZBQOSA-N 485.566 1.363 0 40 JDAB biogenic CCOC(=O)C1=C(COC(=O)Cc2nc3nc(C)cc(C)n3n2)NC(=O)N[C@@H]1c1ccco1 32922053 HBHWRIJPZGHMQI-GOSISDBHSA-N 454.443 1.291 0 40 JDAB CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32927521 BBQJJMQXNCUGMS-NSHDSACASA-N 482.424 1.648 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 34865535 WYKKYJHHQBQJBK-ZBFHGGJFSA-N 470.544 1.721 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1 36086531 GJZLAHZICZSUFT-UHFFFAOYSA-N 497.639 1.769 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)N1CCOCC1)c1ccccc1 37210644 GEGWMGNJNUHLMI-UNMCSNQZSA-N 460.600 1.891 0 40 JDAB Cc1cccc(N([C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224252809 FWFSWPGKNWTPJJ-KRWDZBQOSA-N 483.612 1.595 0 40 JDAB CCN(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1 226073176 SLKYWAVPVBKOJH-UHFFFAOYSA-N 479.624 1.841 0 40 JDAB COc1ccc(CNC(=O)COC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1 3243544 XJSWOUGVXAQDPM-IBGZPJMESA-N 492.579 1.862 0 40 JDAB O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 4411630 CSMNWXXWRFQOSX-HXUWFJFHSA-N 477.558 1.471 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5663229 AVWLAAMRGGKGRS-QYUDBREXSA-N 497.464 1.403 0 40 JDAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)C[C@H]3CCCO3)n2)cc1OC 6074306 SABDXTQFVQMMRS-MRXNPFEDSA-N 460.535 1.280 0 40 JDAB CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1=O 8704858 SVCIDGCVCFGSME-JOCHJYFZSA-N 488.522 1.918 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(=O)n(C)c1=O 9128456 XBCAYQCCPFRFOG-UHFFFAOYSA-N 483.941 1.937 0 40 JDAB O=C(NCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577574 YRHFJMZRZVEJMM-GOSISDBHSA-N 451.932 1.510 0 40 JDAB COc1cc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)cc(Br)c1O 9850261 NILMVMRUXAUMSY-UHFFFAOYSA-N 456.381 1.824 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(C)cc1 12140199 MLTKESQYQPWAMX-FQEVSTJZSA-N 461.540 1.173 0 40 JDAB Cc1ccc(Cn2c(N3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 12651976 QXTMAQPWRKBUBZ-UHFFFAOYSA-N 462.510 1.346 0 40 JDAB CCOC(=O)C1=C(COC(=O)CNC(=O)COc2ccccc2)NC(=O)N[C@H]1c1ccc(C)o1 12877796 DOONEVAJDOYULD-NRFANRHFSA-N 471.466 1.498 0 40 JDAB CC(C)[C@@H](OC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)C(=O)NC(N)=O 12908087 BRHUFESZNCKVMP-SJLPKXTDSA-N 465.503 1.478 0 40 JDAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 13006747 VPPZPEDWRVANNL-UHFFFAOYSA-N 486.525 1.608 0 40 JDAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13121346 IOQLRNAKYJBHGH-QZTJIDSGSA-N 461.540 1.063 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1 13692839 GSZOUUKLCNTSHL-UHFFFAOYSA-N 456.524 1.466 0 40 JDAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)cc1 14200252 JBRWZSXCDVCKSI-UHFFFAOYSA-N 459.572 1.237 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)N1CCOCC1 14201912 RULMZOGKRZUHIK-UHFFFAOYSA-N 497.923 1.831 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968228 XZVNHJQQBSYOER-FKRWJQPVSA-N 490.516 1.164 0 40 JDAB biogenic COC(=O)c1ccc(OC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1 16051153 YJTGQPSRLSTQIU-UHFFFAOYSA-N 472.475 1.555 0 40 JDAB COc1ccc(-c2nnc(S)n2CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 18082481 WPNZGSCRTQFCCL-UHFFFAOYSA-N 491.570 1.915 0 40 JDAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 19824650 YGUUYNLFTXBFPD-FQEVSTJZSA-N 460.600 1.724 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20610965 TULIUXKYVWOXJD-YQYRJILISA-N 468.897 1.145 0 40 JDAB biogenic COc1ccc([C@H](CNC(=O)c2ccc(CCNS(C)(=O)=O)s2)N2CCOCC2)cc1OC 22703222 XTPCBVHEIZZUDI-SFHVURJKSA-N 497.639 1.660 0 40 JDAB CC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 27345748 RUIHARCVLAQFOF-QGZVFWFLSA-N 454.495 1.914 0 40 JDAB C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 32888436 SPKXMMCHJMBMPO-CRAIPNDOSA-N 450.557 1.387 0 40 JDAB CN1CCN(Cc2ccc(CNC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)cc2)CC1 32933056 PSRCAWWKXXVIHG-JOCHJYFZSA-N 452.534 1.310 0 40 JDAB COc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(O)c1 32954324 QHNMQNIZNOXAMS-UHFFFAOYSA-N 450.469 1.217 0 40 JDAB O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc(O)c1CN1CCN(c2ncccn2)CC1 101374700 NEWKERBLHVVHTA-UHFFFAOYSA-N 480.544 1.919 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 216258104 MJXVHCFZKUXIAN-UHFFFAOYSA-N 469.585 1.950 0 40 JDAB C[C@@H](C(=O)NCCO)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222859323 IHJBIUUWFWCKSL-KRWDZBQOSA-N 465.547 1.113 0 40 JDAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NC[C@H]1CCCO1 252498328 QYQFZTSKKFTXOE-LJQANCHMSA-N 450.539 1.349 0 40 JDAB COc1cc(CN2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)ccc1OCC(N)=O 257212481 CDQKCMYNURQFFH-QHCPKHFHSA-N 477.945 1.738 0 40 JDAB O=C(N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc2ccccc2c1)C(Cl)(Cl)Cl 575423304 PCVLRTMKUBAGSC-UONOGXRCSA-N 485.798 1.770 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@H]21 604419467 YKZAAVVHFVMERA-ASSNKEHSSA-N 485.518 1.122 0 40 JDAB COc1ccc(-n2nc3ccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)cc3n2)cc1Cl 679457 ISRSACDMOZCGTH-UHFFFAOYSA-N 494.899 1.468 0 40 JDAB N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O 5957672 BCTGJPYINPEJTQ-PMACEKPBSA-N 456.495 1.930 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 8684088 HHFWKZDEPDSECD-OAQYLSRUSA-N 488.541 1.519 0 40 JDAB aggregator CCN(CC)c1ccc(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1 8997588 PHSJUXAGTWHWCH-FSSWDIPSSA-N 480.514 1.830 0 40 JDAB O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9096884 JYZSPHNCCFUXNQ-UHFFFAOYSA-N 460.541 1.414 0 40 JDAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9386320 DPPYBVUJWXZYQO-LJQANCHMSA-N 460.600 1.925 0 40 JDAB Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1S(=O)(=O)N1CCOCC1 9416080 MTHAZHUCDXPZRW-UHFFFAOYSA-N 458.544 1.642 0 40 JDAB COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 9438714 SOJIULGWDJQYSJ-UHFFFAOYSA-N 494.522 1.529 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1 9441345 XBOAGPPGBBUSCG-UHFFFAOYSA-N 452.484 1.772 0 40 JDAB CCCOc1ccc(C(=O)CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1 9466911 PFQWWTQHONZZNQ-UHFFFAOYSA-N 473.526 1.963 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9592203 UHVHTJICRJOTIZ-BIRZXAFVSA-N 451.472 1.338 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc(CN2CCOCC2)cc1 9789027 KSLPEBJWJZRPQC-DEOSSOPVSA-N 480.565 1.442 0 40 JDAB CCN(CCc1ccncc1)S(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1C 11904177 LDCLPTZTDZZXRZ-INIZCTEOSA-N 451.570 1.956 0 40 JDAB C[C@@H](O)c1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12535586 SFPBZYPIVXUOHI-MRXNPFEDSA-N 486.550 1.394 0 40 JDAB O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12600624 HIDQURIMWHEJRG-UHFFFAOYSA-N 473.301 1.859 0 40 JDAB O=C(CNC(=O)C(=O)NCc1ccco1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12690768 WGLKWXSXSZNWDK-UHFFFAOYSA-N 462.528 1.215 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 12853403 JZZOTTKVRCDBEC-UHFFFAOYSA-N 470.569 1.798 0 40 JDAB COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 13424825 HLPHYGWNSYKHTM-VAVNGKDRSA-N 450.488 1.537 0 40 JDAB biogenic CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCOCC3)C2)cc1Cl 13567132 FVYHBWLSDLNVIC-QGZVFWFLSA-N 474.023 1.978 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 14633441 CUSPYIUVDCERPS-UHFFFAOYSA-N 467.569 1.910 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15968832 YTJJPPCYLZMJBK-GGMMCWFTSA-N 496.907 1.255 0 40 JDAB biogenic CN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)cc2C1=O 16117356 GGRBGHJHTDYXIT-UHFFFAOYSA-N 450.494 1.105 0 40 JDAB O=C(O)COc1c(Br)cc(I)cc1/C=C1\NC(=O)NC1=O 16383187 HYXHRHAYDIJJEH-WAPJZHGLSA-N 467.013 1.697 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NCCc1ccccc1 17178924 VQNBZGKPZAAQGR-UHFFFAOYSA-N 462.535 1.686 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC(C(=O)N2CCOCC2)CC1 17909146 FAERQSDVANQBKY-UHFFFAOYSA-N 468.480 1.790 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(OC)cc1OC 18156297 RJOPRUHMLBIXOR-RTWAWAEBSA-N 467.526 1.627 0 40 JDAB CCOC(=O)C1=C(COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccco1 18345479 ZKSXRJJFIVDLIR-HXUWFJFHSA-N 491.522 1.623 0 40 JDAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 20032907 ZHSOOYRCTVLRBW-UHFFFAOYSA-N 453.586 1.517 0 40 JDAB CN(c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)S(C)(=O)=O 25050435 CAHILJSHCHJNSL-UHFFFAOYSA-N 495.579 1.000 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)NCc3ccc(F)cc3)s2)CC1 70634914 GFPWJPKQJBQKKR-UHFFFAOYSA-N 487.604 1.696 0 40 JDAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(S(=O)(=O)C4CC4)CC3)O2)c1 96036676 CBFATHBSVYQBJT-IBGZPJMESA-N 460.556 1.390 0 40 JDAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 100776509 BFFAQLJHVQCQBQ-NRKLIOEPSA-N 457.568 1.409 0 40 JDAB Cn1c(=O)c2nc(SC(C(=O)Nc3ccccc3)C(=O)Nc3ccccc3)[nH]c2n(C)c1=O 104866354 CFGYKUWGOWXRIE-UHFFFAOYSA-N 464.507 1.698 0 40 JDAB CS(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1Cl 225783263 JDPPFFACYNXUFH-UHFFFAOYSA-N 486.015 1.635 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 252694485 LIGPOFQPSUGLLW-SUMCQTLJSA-N 471.595 1.799 0 40 JDAB biogenic CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)OCC[C@@]31C2 257307094 SXEKZAMSZURUDG-RIKQYGTOSA-N 476.599 1.871 0 40 JDAB O=C(Cn1ccnc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643580788 RJTOGDVSSUYCFU-XZOQPEGZSA-N 499.612 1.228 0 40 JDAB CCC/C=C/C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(O)c1C(=O)OC 1616149611 GNMYZMZOACOUID-ZLKBREDASA-N 452.500 1.244 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O 2037880228 VPULAXANFKLYLC-QFIPXVFZSA-N 461.538 1.655 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1470408 JTNGUSSRFHRQNR-OLROSQPISA-N 468.487 1.935 0 40 JDAB CCCCOc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC 3280135 FLZYLNSNQFIKIF-PKNBQFBNSA-N 459.499 1.683 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 3419379 GBRPJURWXQINQW-SNVBAGLBSA-N 462.899 1.673 0 40 JDAB CCCS(=O)(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(S(=O)(=O)c3ccc(OC)cc3)C1)C2 5392795 IRKQXBGKGLSEIR-JKSUJKDBSA-N 481.596 1.817 0 40 JDAB biogenic,in-vitro CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(C)C)C(N)=O 6190430 ZDUPPWYQCQVNJD-HBFSDRIKSA-N 474.558 1.471 0 40 JDAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Br)N1CCN(C(=O)C2CC2)CC1 8778378 OGDDTQJNLCNRMI-UHFFFAOYSA-N 470.389 1.928 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 8861059 XPBWITBWOZQEFV-MBSDFSHPSA-N 471.535 1.683 0 40 JDAB O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 8983522 MGFGPKIHNGYDPY-UHFFFAOYSA-N 477.564 1.462 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(F)ccc2F)c1 9577331 KKJXSJCKEMQTDS-IBGZPJMESA-N 483.493 1.143 0 40 JDAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)N4CCN(C(C)=O)CC4)c(C)n3n2)cc1 9808964 XSGMJYUOKVMVPA-UHFFFAOYSA-N 470.555 1.124 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1 9849673 DKBWFFBYCHLZIA-LJQANCHMSA-N 467.522 1.602 0 40 JDAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)nn1 9974355 UTZYPBAWFSROQQ-OALUTQOASA-N 465.418 1.960 0 40 JDAB CN(C)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccccc1 11997964 XCJCRNZBFJCFHH-LJQANCHMSA-N 465.597 1.970 0 40 JDAB C/C(COc1ccc(Cl)cc1Cl)=N/Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 12320633 CJQACVUJEJELMU-CLSUPBASSA-N 498.327 1.194 0 40 JDAB CC(C)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(N)=O 12393250 QDUQKSGRTRCQOP-ZOCIIQOWSA-N 473.574 1.735 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 12651973 LPNRGFZQFYMMPI-UHFFFAOYSA-N 482.928 1.691 0 40 JDAB CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2ccccc21 12797704 YWDUOMZCCIMKMO-UHFFFAOYSA-N 460.531 1.885 0 40 JDAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCCn1nc2ccccn2c1=O 12887061 LSSOJLNGIYOAKK-UHFFFAOYSA-N 490.538 1.349 0 40 JDAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 12896515 LVTRPLCEBDGODQ-NSHDSACASA-N 469.976 1.905 0 40 JDAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 13508163 ZSOHGBWWZLGXAO-QFIPXVFZSA-N 470.526 1.986 0 40 JDAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@H](O)c1ccccc1 13718535 ARWMZNMMCWFBGZ-FQVRHNBASA-N 491.585 1.876 0 40 JDAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCC(C(N)=O)CC2)cn3C2CC2)CC1 13721887 BKQCPTWEHAZDEU-UHFFFAOYSA-N 469.561 1.955 0 40 JDAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(CC(=O)NC4CC4)CC3)nc3ccccc32)cc1 14183828 LGTBLBIFXPCJRB-UHFFFAOYSA-N 489.576 1.750 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14199769 JLVMGZXWLKHTLR-UHFFFAOYSA-N 467.544 1.512 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(OC)c(OC)c1 18077739 YGKUYTIWKMMRTN-MSOLQXFVSA-N 462.503 1.184 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1 19824838 QYYRGXGCPOUDQU-HXUWFJFHSA-N 460.600 1.724 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)C1 20032013 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40156174 GHBDWJXPGYZBGJ-NRFANRHFSA-N 485.566 1.269 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@@H]3C2=O)c1 101363768 QNECBBMBNLEURK-BQFCYCMXSA-N 482.470 1.665 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1 103439664 IQMLREUGSOKCCP-BBWFWOEESA-N 468.572 1.953 0 40 JDAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc(C(=O)OC)c1 224444299 UCOOUHJILYAOPM-UHFFFAOYSA-N 476.463 1.723 0 40 JDAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225903795 DBMKRBAEBPVTGK-QZTJIDSGSA-N 463.652 1.414 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(Cl)c(N(C)S(C)(=O)=O)c2)cc1 225971503 JCPFWYWDWATVRJ-UHFFFAOYSA-N 459.977 1.753 0 40 JDAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)CN(C)C)cc2)cc1 257325790 WULCQGMQMMWZIH-DNQXCXABSA-N 452.599 1.877 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)c1 408657261 OQMAZXVGPFKETD-AWEZNQCLSA-N 471.466 1.388 0 40 JDAB C[C@@]1(c2cccc(NC(=O)[C@@H]3CCN(c4ccc5c(c4)OCCO5)C3=O)c2)NC(=O)NC1=O 500067635 SLLKKVDJHDHTCB-HJPURHCSSA-N 450.451 1.504 0 40 JDAB Cn1c(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cccc1=O 1565556370 SABNRBFXQIEJPG-RLWLMLJZSA-N 458.518 1.818 0 40 JDAB CN1CCNC(=O)c2ccccc2OCC=CCC2(CN(C(=O)c3cnc4c(cnn4C)c3)C2)C1=O 1616053114 GTIZRUOKBHUYNE-UHFFFAOYSA-N 488.548 1.638 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1OC[C@@H](C)N)C(=O)O 2037879881 VQDOHZSLZPDOAY-TYYYEBLRSA-N 470.954 1.045 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365325 FALLQIQTLNWTBV-INIZCTEOSA-N 470.511 1.108 0 40 JDAB O=C(O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O 8876706 WVNGLSWNTBKLHM-IRXDYDNUSA-N 468.466 1.200 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)c3ccccc3)CC2)cc1 8918418 PCWTVQMFECIUCV-UWJYYQICSA-N 487.578 1.843 0 40 JDAB biogenic Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)NC(=O)NCc2ccccc2)c1 9633533 HNPAJSGWFNJYPY-UHFFFAOYSA-N 454.512 1.940 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCc1ccccn1 9715320 AHOOROABUMZYCU-LJQANCHMSA-N 462.547 1.895 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(CN4C(=O)CNC4=O)cc3)CC2)cc1 11001708 QNNHCLQXRUOXOR-UHFFFAOYSA-N 470.551 1.584 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 12390270 KPCAHZDRAYQZSD-UHFFFAOYSA-N 454.555 1.395 0 40 JDAB C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12785763 SDEGWBVTWCEKSI-KBPBESRZSA-N 473.507 1.492 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 12819946 RIHVMRKPKZYTIN-INIZCTEOSA-N 498.573 1.960 0 40 JDAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 13017998 DTPIQJGYYIJTQS-UHFFFAOYSA-N 456.455 1.787 0 40 JDAB COc1cccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1 13097754 YCSZVTNGGWUPNU-JOCHJYFZSA-N 458.540 1.426 0 40 JDAB O=C(NCCc1ccc2c(c1)OCCO2)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 13108485 KCWBZCPGCRUOMK-UHFFFAOYSA-N 455.536 1.978 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)c(C)c1 14241013 XMFMLEUYQYOYEM-OAQYLSRUSA-N 466.648 1.985 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2)C[C@@H](C)O1 14245411 CTHPCWURYWZPCJ-HUUCEWRRSA-N 464.544 1.384 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)[C@@H]1CCS(=O)(=O)C1 14246411 BMMITDLLNBJAIQ-QWHCGFSZSA-N 467.569 1.294 0 40 JDAB COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1OC 19797021 RTIZJXKBHQPGML-RXVVDRJESA-N 453.582 1.784 0 40 JDAB O=C(Nc1cccnc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 20239179 HFECKEOPLIDCCS-OAQYLSRUSA-N 486.575 1.784 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)CC2)cc1 23866261 BHKSMKWJUCFGEW-QHCPKHFHSA-N 470.551 1.894 0 40 JDAB COc1ccc(CN(C)C(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 29264786 NHOLNAWTACCUJV-UHFFFAOYSA-N 478.567 1.934 0 40 JDAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)C2=O 32966784 OKDJNVYUORJUBO-XCGNWRKASA-N 465.572 1.932 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)ccc1Cl 40153093 RDBDOFLTCWAOEY-UHFFFAOYSA-N 482.946 1.950 0 40 JDAB COc1ccc(CNS(=O)(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)cc1OC 40312841 GRKNNAYAGNUFKQ-UHFFFAOYSA-N 450.513 1.908 0 40 JDAB biogenic COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccs1 57415906 OQLWGWZOJCVDRS-GOSISDBHSA-N 461.588 1.335 0 40 JDAB Cn1c(CN(Cc2ccccc2OC2CCCC2)Cc2cc(=O)n(C)c(=O)n2C)cc(=O)n(C)c1=O 62566581 CCCYUGFRHZELON-UHFFFAOYSA-N 495.580 1.005 0 40 JDAB COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 224548840 FGHFYAFYOVTEKK-UHFFFAOYSA-N 477.583 1.618 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@@H]4CCCNC4)CC3)n2)[nH]n1 257245392 IPHAQCBALVUKQR-HXUWFJFHSA-N 481.649 1.784 0 40 JDAB C[C@@]1(O)C[C@H](O)CN(C(=O)CCc2nc3ccc(Cl)cc3[nH]2)C[C@H]1n1cnc2c(N)nc(N)nc21 257311944 ULSMLCRFXBVGEZ-ZNVLZIIHSA-N 499.963 1.039 0 40 JDAB CC(C)(CC(=O)O)CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@H](O)[C@H]1n1ccc(O)nc1=O 257313014 UQQBJHDUTYBMPD-FHQLIMNDSA-N 473.526 1.152 0 40 JDAB C=Cc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1505840527 LEKWYTQMCQNNME-QMCAAQAGSA-N 450.440 1.792 0 40 JDAB C[C@]1([C@H](O)CO[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 1772591011 KXBJSCLFLJEGIJ-DRCUXKRUSA-N 498.613 1.198 0 40 JDAB C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1 3247248 GWSZEIRYBBILQF-OAHLLOKOSA-N 450.488 1.881 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c(=O)n(C)c1=O 3534522 JMODLPRZBMCWRE-UHFFFAOYSA-N 452.496 1.541 0 40 JDAB COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O 4766409 VXJFHRPPYZSATM-UHFFFAOYSA-N 499.999 1.932 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)CC1 8708502 JFMVADFSSLIORK-FXAWDEMLSA-N 480.583 1.963 0 40 JDAB CC(C)Cn1c(N)c(C(=O)CN(C)CC(=O)Nc2cccc3ccccc23)c(=O)n(C)c1=O 9516939 IRSVPSREHKLTKW-UHFFFAOYSA-N 451.527 1.692 0 40 JDAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ncccn2)CC1 10553408 XUKGVHCKQYVPKI-IBGZPJMESA-N 459.934 1.776 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2-c2cccc(F)c2)C1=O 14123727 BDIXXFIEFMBZCI-NRFANRHFSA-N 469.502 1.868 0 40 JDAB NC(=O)c1c(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)sc2c1CCC2 14169144 GTGILJHRNRYTGC-VIFPVBQESA-N 456.571 1.427 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)C(C)C)cc(C(=O)OC)c1 14608529 YTTKBVQXEQZCFF-GBESFXJTSA-N 473.526 1.883 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)C1 19821482 AMJRAZWMOQMMDA-DGCLKSJQSA-N 475.452 1.892 0 40 JDAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCN(C)CC2)cc1 20080341 WCAQWORQUCZKKP-QHCPKHFHSA-N 475.553 1.917 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 20492947 UWRLOLVURUKATN-UHFFFAOYSA-N 463.581 1.817 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 22374253 ZBXGYSCWRULCEL-FQEVSTJZSA-N 479.624 1.881 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 22797272 AFDDBBAMGBQVJY-LJQANCHMSA-N 454.527 1.145 0 40 JDAB CC(=O)Nc1cccc(-n2c(SCC(=O)O[C@H]3CCS(=O)(=O)C3)nnc2C2CC2)c1 23139739 PFDAWZAHQZOMLL-INIZCTEOSA-N 450.542 1.926 0 40 JDAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 23395135 JMBVEFQRYCGGDZ-UHFFFAOYSA-N 470.429 1.673 0 40 JDAB COc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(O)c1 32954322 GIOLDRNJEMNBMJ-UHFFFAOYSA-N 464.496 1.526 0 40 JDAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccccc2OC[C@@H]2CCCO2)CC1 40050686 AZCDQTREHJODCX-HNNXBMFYSA-N 467.569 1.449 0 40 JDAB NS(=O)(=O)c1cc(F)cc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1 48324596 LZBZSKDDGNLEGT-HNNXBMFYSA-N 457.505 1.183 0 40 JDAB CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC 67287402 RUDOHPQVPQEQQW-LJQANCHMSA-N 451.545 1.932 0 40 JDAB O=C(O)[C@H]1O[C@@H](NCC[C@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 77311941 GXZQMXPRYAFVRG-YDRVBMSGSA-N 471.428 1.697 0 40 JDAB in-man COC(=O)C[C@]1(C(=O)OC)Nc2cc(F)ccc2-c2nc(=O)c(-c3ccc(OC)cc3)nn21 102252029 LKQGVAYCMSQFMS-QFIPXVFZSA-N 454.414 1.934 0 40 JDAB 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](c5cccnc5)[C@H]34)[C@@H]2C1=O 217624646 VVLQAWVMYCIJLY-PRLLXVKASA-N 457.533 1.778 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)c1 222569026 HDWWUJHUSZIIAV-MRXNPFEDSA-N 461.540 1.771 0 40 JDAB CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)c1 224325729 ORYPYYUFBDXKNC-UHFFFAOYSA-N 477.587 1.622 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 408598178 XPNZNKURUSKXPZ-LLVKDONJSA-N 461.949 1.692 0 40 JDAB O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ncccn2)CC1 4791634 JBYWXFKTNWLPED-UHFFFAOYSA-N 456.506 1.685 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)C[C@H]2CCCO2)cc1 6551928 ZDOBXGXCTRHVNK-HXUWFJFHSA-N 459.568 1.597 0 40 JDAB CCn1c(CCC(=O)Nc2cccc(-n3cnnn3)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 9223486 ASLQWLASFJEDTJ-UHFFFAOYSA-N 468.543 1.854 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)N[C@@]3(CCOc4ccccc43)C1=O)n2CC 9467762 IDDQIHJGBNDFQQ-HSZRJFAPSA-N 466.498 1.436 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1 9585184 YEXWPRINXJDJOJ-UHFFFAOYSA-N 465.597 1.668 0 40 JDAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)CC2)c(F)c1 9847346 OQSIYCHTJYEFLQ-VWLOTQADSA-N 480.496 1.907 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc2c(c1)OCO2 10733964 DGXGFBDOPVNPJK-OAHLLOKOSA-N 476.507 1.298 0 40 JDAB CC(C)(C)c1cc(C(=O)OCC(=O)N2CCCC2=O)cc(C(=O)OCC(=O)N2CCCC2=O)c1 10851255 BFBNHCWOCCDCPG-UHFFFAOYSA-N 472.494 1.596 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080695 ATRGGVRYWBGFFY-LJQANCHMSA-N 465.959 1.552 0 40 JDAB O=C(CN1CCN(C(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1ccccc1Cl 12568944 VRZFEJQKRAZPCB-GOSISDBHSA-N 483.034 1.322 0 40 JDAB CC(=O)Nc1nc(COC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cs1 12622638 IXZKNSYSTPHICQ-UHFFFAOYSA-N 459.311 1.998 0 40 JDAB Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N(C)C 12798384 PQWAZNTWXMCENP-UHFFFAOYSA-N 481.596 1.827 0 40 JDAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1 13085115 PKPATURNEOZSDS-NRFANRHFSA-N 459.568 1.712 0 40 JDAB Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)CC2)c1C 13100744 CYUHYTHCNWQTJE-HXUWFJFHSA-N 491.635 1.731 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N[C@H](C)c2ccc3ccccc3c2)c1=O 13128230 XCYDPJVUWFPTEQ-QGZVFWFLSA-N 465.554 1.869 0 40 JDAB COc1cccc(CCNS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c1 13726250 ASODZRBAWKMHGA-CQSZACIVSA-N 468.553 1.537 0 40 JDAB CCCn1c(O)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 18523918 MKCKCXXGORLCSN-UHFFFAOYSA-N 465.601 1.508 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 19819823 ZZBVLTFLTBLWKO-KRWDZBQOSA-N 450.513 1.784 0 40 JDAB COc1ccccc1N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)CC1 20245110 DGYVQJSPDALLRO-UHFFFAOYSA-N 450.536 1.796 0 40 JDAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1OC 21817330 YZXPASQUQHEEHO-FQEVSTJZSA-N 487.578 1.380 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 22429589 OYXLGXNUGGKZJA-VWLOTQADSA-N 496.520 1.687 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 33429132 KCZUZMUZQKBSSH-WBVHZDCISA-N 499.618 1.900 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 35363881 BWMVPJNRGUQRFV-CUUFRBISSA-N 483.908 1.679 0 40 JDAB biogenic CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)NCCOC)c12 39556505 QCOUURRCVBILDB-WQRHYEAKSA-N 472.567 1.539 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1 226050280 CUVZDQCYYVBLJS-UHFFFAOYSA-N 459.977 1.957 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 408650017 AENMXNNFTBVMGE-MRXNPFEDSA-N 453.451 1.457 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)c1 408664536 ZUUTVZPFRXRXEU-INIZCTEOSA-N 455.467 1.687 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)cc1 408670441 PYYJEWLNMTWFBZ-HNNXBMFYSA-N 469.450 1.157 0 40 JDAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ncc[nH]4)C[C@@H]13)O2 514287680 XYWBIMHKDJNMBL-BJLQDIEVSA-N 453.543 1.573 0 40 JDAB C[C@]1(N(CCN)S(=O)(=O)c2cc(Br)ccc2Br)CCS(=O)(=O)C1 575420952 FSOAMOOCKZSSBB-ZDUSSCGKSA-N 490.239 1.738 0 40 JDAB COC(=O)c1cc2n(n1)CCC[C@@H]2NC(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 1676594674 KYNDQKGUONPNGV-SFHVURJKSA-N 454.531 1.148 0 40 JDAB Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCOCC1 8754906 XYYLSDAMSAYTSM-UHFFFAOYSA-N 464.363 1.520 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 8772916 MEIZBYZWSXGEBB-INIZCTEOSA-N 461.500 1.465 0 40 JDAB COc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1 8825167 FMHSCSFVVSJVPS-OAQYLSRUSA-N 475.542 1.511 0 40 JDAB CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCOC)c(=O)c2cc3c(cc21)OCO3 9410535 KAHJNPAPTHRBIE-INIZCTEOSA-N 463.556 1.754 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 9828839 STKWHDJIPPEDCR-QFIPXVFZSA-N 469.586 1.098 0 40 JDAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(=O)NC1CCCCC1 10021392 GIKWOGYFCSUZHD-GJZGRUSLSA-N 459.499 1.901 0 40 JDAB CCc1cccc(OC[C@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385296 PEMYXQWPBIJJCY-QGZVFWFLSA-N 467.530 1.124 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)n(C)c1=O 12539838 ZMTVXWYUNBFFJA-LJQANCHMSA-N 494.552 1.021 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O 12801059 WJVAZBCETALYFX-UHFFFAOYSA-N 452.533 1.529 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(C)cc(C)n1 12986748 NAVMDFHZNQBZLE-UHFFFAOYSA-N 452.558 1.854 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 15623928 LZZQOTXVPMFNHJ-XLIONFOSSA-N 466.581 1.957 0 40 JDAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 15956658 MARVFLGYQKGNLD-QYUDBREXSA-N 452.898 1.526 0 40 JDAB biogenic COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1 16188079 KSYVXIMYKBRRRX-UHFFFAOYSA-N 450.469 1.528 0 40 JDAB Nc1cc(N)nc(SCC(=O)Nc2ccccc2NC(=O)CSc2nc(N)cc(N)n2)n1 19926952 OPAVGJVLCRRKOH-UHFFFAOYSA-N 472.560 1.057 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(Cl)cc2)cc1 19943740 FTKWBAFAZNOODV-UHFFFAOYSA-N 467.975 1.992 0 40 JDAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 20555933 TYXVMKBWMFTWCW-HSZRJFAPSA-N 479.581 1.169 0 40 JDAB COCCn1cc(C(=O)N2CCN(CC(=O)NC(C)C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108651 PENDKQDQEVWYOI-UHFFFAOYSA-N 480.569 1.068 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1 23909359 AVCILIOZBXDSAQ-FQEVSTJZSA-N 481.582 1.744 0 40 JDAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc(F)cc1F 25777283 SCQKBJAETWWBDF-QGZVFWFLSA-N 453.442 1.742 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O 29639539 SPAVQNNFSKREDF-JOCHJYFZSA-N 492.504 1.265 0 40 JDAB CC(C)N1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 67337186 MJGMKNGUIVMHNF-UHFFFAOYSA-N 495.049 1.751 0 40 JDAB CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O 108024429 VVTNYKUVFWZGNF-UHFFFAOYSA-N 464.478 1.929 0 40 JDAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223115121 KIUDRUSWDRZNRE-NRFANRHFSA-N 496.029 1.934 0 40 JDAB COC(=O)c1ccc(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)cc1 231614102 BUQOPWHNKSCMEU-MMUXUBNZSA-N 481.549 1.712 0 40 JDAB Cc1nc(C)c(CC(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)s1 643566094 OZWXMUGWSORSEF-VQTJNVASSA-N 487.622 1.774 0 40 JDAB Cn1ncc2c1CCC[C@@H]2NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 1653556469 CTOIOLCPFDSQAR-LBPRGKRZSA-N 454.350 1.729 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 2621308 MHTNPZUPKMIADR-QFIPXVFZSA-N 456.524 1.659 0 40 JDAB COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1 3410946 KTEQLBCPVGUTAD-UHFFFAOYSA-N 474.491 1.169 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9730524 KFVROYOORRVFJN-UHFFFAOYSA-N 499.636 1.735 0 40 JDAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(CS(=O)(=O)NC)cc1 9806486 VSMPBNUVKTXCCP-LJQANCHMSA-N 492.623 1.650 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCC1(N2CCOCC2)CCCCC1 9952685 XVZWJPVVJUXCJN-UHFFFAOYSA-N 470.661 1.206 0 40 JDAB Cc1ccc(OC[C@@H](O)Cn2c(N3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10386141 OGJWHYNHCCDTPN-YJBOKZPZSA-N 455.559 1.727 0 40 JDAB CCCCn1c(N)c(N(CCC)CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O 11350553 NDSSGARAXGZMRC-HNNXBMFYSA-N 459.547 1.784 0 40 JDAB CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2)n(-c2ccccc2)c1=S 12522377 KNGDDQDQHVREQM-MSEOUXRUSA-N 486.550 1.098 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)c2)CC1 12593478 IMZZAKMGUAKUFN-QGZVFWFLSA-N 482.566 1.611 0 40 JDAB COCCCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12632098 JXTDDVVGFZMTTK-HNNXBMFYSA-N 469.589 1.455 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O 12884367 WXZHZRKNDDNTEA-GQSCTRQFSA-N 494.548 1.594 0 40 JDAB biogenic O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1N1CCOCC1 13037930 HSOVCWRUYDYZIM-UHFFFAOYSA-N 462.547 1.607 0 40 JDAB COc1ccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1 13086393 GJJKAMFQWISNJL-HXUWFJFHSA-N 467.522 1.745 0 40 JDAB COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1 13114801 ICVSUNMVYAJRSK-NRFANRHFSA-N 464.544 1.529 0 40 JDAB O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 13117349 YYCQATFGYZJAPG-LICLKQGHSA-N 462.597 1.989 0 40 JDAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 13121106 FLUINZFMWPSCMY-JOCHJYFZSA-N 459.568 1.511 0 40 JDAB COc1cc(OC)cc(C(=O)NCCN2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c1 13984335 NWNBLGNNWHTAQY-UHFFFAOYSA-N 457.527 1.909 0 40 JDAB O=C(CN1C(=O)N[C@@H](CC(=O)N2CCOCC2)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 14020368 OKFDGHJORFCSFJ-ZDUSSCGKSA-N 462.812 1.467 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 16691839 GSUMNILMNSHGPO-UHFFFAOYSA-N 464.496 1.918 0 40 JDAB CN(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503613 YUOWPXDKSYOMOV-PZJWPPBQSA-N 450.583 1.855 0 40 JDAB biogenic,in-vitro CCN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21946170 GJGKBHJABLAPRI-UHFFFAOYSA-N 491.298 1.733 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 22228037 YHLFWGNDMVLRHH-UHFFFAOYSA-N 475.614 1.266 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)[C@H]1CCS(=O)(=O)C1 24923522 LCAQRPZXUZJCSK-OLZOCXBDSA-N 475.614 1.594 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2SC(=O)N(CC(=O)Nc3ccc([SH](=O)=O)cc3)C2=O)cc1 27460806 IMLBTSGIRAAJLP-MRXNPFEDSA-N 461.521 1.997 0 40 JDAB COc1ccccc1NC(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1 32957408 LKQIPXVKMYJYGX-AWEZNQCLSA-N 463.512 1.845 0 40 JDAB NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12 33579541 PAFKLOUMDXPNCY-FQEVSTJZSA-N 490.589 1.993 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)n(C(C)(C)C)n3)CC2)cc1C(N)=O 36396814 HOKGCQBPMDACJJ-UHFFFAOYSA-N 462.576 1.100 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCC(NC(=O)c3cc(C)no3)CC2)cc1OC 62581572 OYHTZNDEMPBWBP-UHFFFAOYSA-N 480.543 1.090 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1csc(N2CCCNC2=O)n1 62620912 KKQZOYQHULUXPZ-UHFFFAOYSA-N 495.583 1.274 0 40 JDAB COc1cccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224491557 YDXNLVLRWUOTAV-UHFFFAOYSA-N 450.513 1.290 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 225422618 LWPXZGGNWKXXLU-HNNXBMFYSA-N 481.546 1.772 0 40 JDAB Cc1cn([C@@H]2CN(C(=O)CCc3nc4cc(Cl)ccc4n3C)CC[C@@]2(C)O)c(O)nc1=O 257274189 NJXBFAVZJSDHSE-VGOFRKELSA-N 459.934 1.955 0 40 JDAB CC(C)(CC(=O)O)CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@@H](n2ccc(O)nc2=O)[C@@H]1O 257303646 SIBFXYROPFZUIZ-PEYKTXOXSA-N 473.526 1.152 0 40 JDAB CCOc1cc(CNC[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCOCC1 585271445 FRJZORDNCZRBSM-VWLOTQADSA-N 471.602 1.626 0 40 JDAB NC(=O)C[C@H]1CN(C(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)C[C@H]1OC(=O)c1ccccc1 643586956 MUTXMQIBODMTCT-ABSDTBQOSA-N 453.470 1.738 0 40 JDAB CCCCCC[C@H]1CC[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2[nH]c(C)c(OC)c(=O)c21 1772591128 HONVVERXJQCANR-PMHMZIJRSA-N 455.548 1.397 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c(=O)n(C)c1=O 3340920 XHNYAILDHAYCTQ-CQSZACIVSA-N 490.973 1.732 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)n(C)c1=O 9222523 GXCZPSQGRYVMLX-UHFFFAOYSA-N 468.495 1.705 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9463701 UCOJBHVTEFXWFR-UHFFFAOYSA-N 472.567 1.918 0 40 JDAB CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 9550192 JNODXEFJVZQREA-XGHXRCDJSA-N 460.508 1.830 0 40 JDAB CCCCN(C(=O)CN(C)CC(=O)Nc1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 9613085 AFQUWJFQTKBMDW-UHFFFAOYSA-N 488.589 1.631 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c1 9671728 SBUUNGAYAGGFPQ-UHFFFAOYSA-N 472.548 1.948 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 9683254 XPXFHMCUSUSKKN-HNNXBMFYSA-N 493.655 1.969 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 11906004 KXODGWPLWLOAGH-UHFFFAOYSA-N 454.526 1.427 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C1=O)n2CC 12627456 QQFPIBKMDDZTGF-HSZRJFAPSA-N 482.497 1.402 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O 12728536 MBOYNWBEUSBASF-UHFFFAOYSA-N 471.436 1.376 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCN(Cc4ccccc4C)CC3)CC2)cc1 12766821 RCXZYMVQAOYHGQ-UHFFFAOYSA-N 470.639 1.954 0 40 JDAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1 13016633 RNLRWFDWUIEBTB-UHFFFAOYSA-N 480.974 1.742 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)C[C@H](C)O1 13097973 LWZPPFFNWXHBJB-GJZGRUSLSA-N 467.569 1.062 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1 13102894 PNARVDATOBZAIE-YJBOKZPZSA-N 466.556 1.992 0 40 JDAB O=C(Cc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 14190585 CXDCSHHAJQQNJQ-UHFFFAOYSA-N 485.484 1.777 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)[C@H]1CCS(=O)(=O)C1 14230071 IOLUZMSTODJPTJ-WBVHZDCISA-N 475.567 1.704 0 40 JDAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 15019746 FOZCIWMBNPCLHR-UHFFFAOYSA-N 487.567 1.682 0 40 JDAB C[C@H](O)[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15969309 DZSFDEYHFSBIKV-GRJFADIBSA-N 469.881 1.370 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12 20292394 YXKDUPCQAJHYCS-UHFFFAOYSA-N 466.567 1.860 0 40 JDAB COc1ccc(Cl)cc1CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 22282873 MLVIFHXROCXZGK-UHFFFAOYSA-N 495.001 1.656 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 23681566 MMZJJBMAHDUQAE-DNVCBOLYSA-N 455.558 1.109 0 40 JDAB O=C(CCN1C(=O)COc2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23701330 GGHFLAZGILNKBY-UHFFFAOYSA-N 453.524 1.216 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1F 32586902 PYQMNGMFNWCZAG-UHFFFAOYSA-N 460.505 1.665 0 40 JDAB CCCCCn1nc(C(=O)O[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 32776077 YWDMJDOYYRCOSV-HZPDHXFCSA-N 463.556 1.778 0 40 JDAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 32830150 SVJPKFHJYYSLFI-UHFFFAOYSA-N 460.412 1.693 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1 36386261 WAEPSDJUWPHSEO-UHFFFAOYSA-N 486.594 1.876 0 40 JDAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)n1 44838747 RSJDIVZNNWEWOX-MRXNPFEDSA-N 496.615 1.351 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 101391485 RYBMSGIWMOKXAT-CROMWVBPSA-N 457.435 1.553 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1 223192598 ZPSBRSPQZVYWEM-UHFFFAOYSA-N 472.570 1.849 0 40 JDAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224076430 HJIDSZBEDDQROL-SFHVURJKSA-N 489.594 1.820 0 40 JDAB COc1ccccc1CN1CC2(C1)C(=O)N(Cc1cccc(Cl)c1)C(=O)[C@@H]1C[C@@H](O)CN12 225388884 QSECBKKIJVAJQP-UXHICEINSA-N 455.942 1.907 0 40 JDAB biogenic,in-vitro COC(=O)/C=C\C(=O)N[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 253636175 PQKHESYTSKMWFP-RIIZASAFSA-N 454.523 1.170 0 40 JDAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC 575426204 OMDDJYQBLOOWAB-SFHVURJKSA-N 475.633 1.563 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3ccnc3)CCO2)ccc1Cl 585284793 IVHLCTJOGHUBJS-DEOSSOPVSA-N 490.004 1.686 0 40 JDAB Cc1ccc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)c(=O)n1C 643556719 PFEKUNKXECGIDH-VWLOTQADSA-N 453.539 1.827 0 40 JDAB Cc1noc(C)c1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc2cccc1c2 2037972683 ZNSYEGPQOBPVEK-MOUTVQLLSA-N 464.559 1.711 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(O)c(OC)c1 2798590 RTBAKIVZRJXHGD-NHFXJNLRSA-N 491.525 1.835 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)c(=O)n(C)c1=O 8710405 JYMNHQZTRITUQN-UHFFFAOYSA-N 455.544 1.212 0 40 JDAB O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9304663 VTVGEHQAGTXSHQ-OAQYLSRUSA-N 463.490 1.574 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1C[C@@H]1CCCO1 9665578 OBNAPKQOMKARFN-YADARESESA-N 477.525 1.910 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(=O)NC1CCCCC1 10021387 GIKWOGYFCSUZHD-HUUCEWRRSA-N 459.499 1.901 0 40 JDAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2cc(Br)cc(OC)c2oc1=O 11565749 BAKOBVSMHYGKLE-GFCCVEGCSA-N 453.245 1.068 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 12536742 SEYOITSJBACGLI-NRFANRHFSA-N 453.495 1.928 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n(C)c1=O 12551286 ZAMFVEMVIHHTEZ-INIZCTEOSA-N 453.499 1.349 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 12634368 PHXGFIOYJBZZTA-KRWDZBQOSA-N 482.580 1.438 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)O 12888888 WXZHZRKNDDNTEA-AFMUBRCDSA-N 494.548 1.594 0 40 JDAB biogenic CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(C(N)=O)CC3)C2)cc1Cl 13119419 XMMRGYPLMHZJMV-HNNXBMFYSA-N 457.980 1.863 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 13831825 WPYHRNTUTPZAKO-UHFFFAOYSA-N 460.480 1.431 0 40 JDAB COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 15022332 KDBUKSXZZGAODP-SFHVURJKSA-N 495.579 1.515 0 40 JDAB COc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 15023244 UDXSYXNTIXGMHA-UHFFFAOYSA-N 469.571 1.854 0 40 JDAB O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cnnn2)cc1 16044602 XBBKOEFFGVECSC-IBGZPJMESA-N 455.496 1.035 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nccnc21 16841554 ADWARDSWWZPFAX-UHFFFAOYSA-N 477.452 1.956 0 40 JDAB COC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 19078827 RIGDTBVIDVPGER-MRXNPFEDSA-N 492.579 1.224 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC4)[nH]c(=O)c32)cc(C(=O)OC)c1 19961214 GVNQKKDREPGYIP-CQSZACIVSA-N 469.454 1.008 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 22804873 GPAZOWLRRRJJRN-DEOSSOPVSA-N 483.634 1.955 0 40 JDAB C[C@@H](C(=O)NCCCN1CCN(C)CC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 22829851 ODDBOOLLWXKCHG-AWEZNQCLSA-N 451.420 1.902 0 40 JDAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CCN(C[C@@H]2CCCO2)CC1 23873360 HNMKLWPFAIIRMO-FQEVSTJZSA-N 487.578 1.831 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)CC2)cc1C 24527601 FXUVYSUWROAVDR-HXUWFJFHSA-N 471.535 1.640 0 40 JDAB O=C(Nc1nc(CN2CCOCC2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 32674620 WLHZDMRBXTVJJQ-QGZVFWFLSA-N 454.549 1.906 0 40 JDAB CC1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 32755196 XVWIPINVCQHUMU-UHFFFAOYSA-N 455.524 1.988 0 40 JDAB COc1ccc(F)cc1C(=O)O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32899366 OFDLPNPXYOUSPF-HNNXBMFYSA-N 450.488 1.913 0 40 JDAB CC(=O)NCCNC(=O)c1cc(I)cc(I)c1O 32969353 DDILDLWBBRSODB-UHFFFAOYSA-N 474.036 1.467 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(OC)cc2)C(=O)N3)cc1 35445337 VYNSUMCUYXXQJU-UHFFFAOYSA-N 471.535 1.972 0 40 JDAB O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 49389178 WPIHCGRBCXTXCK-UHFFFAOYSA-N 466.494 1.730 0 40 JDAB COc1ccc(N2C(=O)CN(CCc3cc(OC)ccc3OC)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 63386480 PWJJZUUPGPEYFB-SFTDATJTSA-N 460.552 1.769 0 40 JDAB CCN1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 67337180 BQGPTZKIDSJASL-UHFFFAOYSA-N 481.022 1.362 0 40 JDAB O=C(CN1CCN(C(=O)CN2CCOCC2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 96996606 YJUSSRQFWJJJTO-UHFFFAOYSA-N 452.559 1.165 0 40 JDAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)s1 223201218 NAZSVJRGVYZNIL-UHFFFAOYSA-N 453.590 1.833 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1 224632151 IRGHYGJUNBKCSR-SFHVURJKSA-N 495.623 1.691 0 40 JDAB O=C1CCCN1CCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3c(O)nc(=O)c4ccccc43)C2)cc1 257254820 KEUZRHKSZACPER-SFTDATJTSA-N 478.505 1.161 0 40 JDAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 260917251 CVPDVTCPODKFTH-IFXJQAMLSA-N 452.554 1.885 0 40 JDAB C[C@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)CC1 510199472 MWBKLUKBSWNOII-XMSQKQJNSA-N 472.586 1.774 0 40 JDAB CC(=O)N1CCN(C(=O)Cc2ccncc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913452 YMAQQFGTQCSLEX-VDKIKQQVSA-N 479.618 1.265 0 40 JDAB CC(C)c1ccnc(N2CCN(C(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)CC2)n1 1567298791 OWFRENDVLNAWPW-GHTZIAJQSA-N 455.534 1.592 0 40 JDAB CCn1cc(C(=O)NCCCN2CCOCC2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 1807085 ZZZIYHVEXYVONU-UHFFFAOYSA-N 459.566 1.364 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 3386907 ULJDOYBWHYHHCJ-UJAVWCLSSA-N 495.941 1.806 0 40 JDAB Cc1ccccc1-c1nnn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 3402166 IEZUHKAIEBVMMI-UHFFFAOYSA-N 460.947 1.835 0 40 JDAB O=C(O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21)C(=O)O 9044487 WVNGLSWNTBKLHM-SJORKVTESA-N 468.466 1.850 0 40 JDAB biogenic Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 9439182 WULLAEQQDVSTRS-UHFFFAOYSA-N 476.507 1.583 0 40 JDAB CC[C@@H](Oc1ccccc1)C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9467925 LTUADZUDFFNTHL-LJQANCHMSA-N 480.521 1.921 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577312 JKTSIYVIXXHOME-FQEVSTJZSA-N 481.521 1.567 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 9600232 VJGPJSCEVVVJJF-GOSISDBHSA-N 467.931 1.128 0 40 JDAB CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1 9722667 YOZLJKBKZPUHLN-UHFFFAOYSA-N 455.558 1.644 0 40 JDAB COc1cc(NC(=O)[C@@H](C)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)cc(OC)c1 12414971 CRUXUBBDSJDNQU-LLVKDONJSA-N 453.498 1.647 0 40 JDAB O=C(/C=C/C(=O)OCC(=O)N1CCc2ccccc2C1)OCC(=O)N1CCc2ccccc2C1 12600114 YGVMLAMCVDBUFL-MDZDMXLPSA-N 462.502 1.799 0 40 JDAB NC(=O)[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 12604728 GQXWJJGNVXPDQP-AWEZNQCLSA-N 469.523 1.904 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1 12883372 FJWMWVNUQJFEEC-UHFFFAOYSA-N 470.345 1.613 0 40 JDAB CC(C)[C@H](NC(N)=O)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13149928 WTOMXKKGZUTTOE-SFHVURJKSA-N 464.526 1.393 0 40 JDAB CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NC1CC1 13627212 RPOOVXMEPVVAQF-UGSOOPFHSA-N 479.628 1.902 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 13986521 STGGRSHAVZEAHU-UHFFFAOYSA-N 468.557 1.250 0 40 JDAB C[C@@H](C(=O)NCCN1C(=O)CSC1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14094975 WJRINKYBUIRKMA-INIZCTEOSA-N 490.607 1.346 0 40 JDAB CCOC(=O)c1ccc(NC(=S)N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 17466388 ZUJOUWMKSQZTEG-ZSYWTGECSA-N 482.511 1.301 0 40 JDAB CCOc1ccc([C@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCOCC2)cc1 19819060 JEOKGWZOKSYASY-QFIPXVFZSA-N 487.578 1.955 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20566547 BVCLQFWTODNWLT-MTXNFPGFSA-N 453.470 1.531 0 40 JDAB C[C@H](Sc1nnc([C@H]2CCS(=O)(=O)C2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32777890 ITBSLWSTLGXNIM-UWVGGRQHSA-N 491.517 1.370 0 40 JDAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 36386936 NHYWYUUTNSBQOI-HXUWFJFHSA-N 460.531 1.643 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2)cc1 36646131 TZXJDOBCLQURIK-UHFFFAOYSA-N 455.525 1.648 0 40 JDAB COC(=O)c1sc(N2CCOCC2)nc1NC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 40146252 ZBADQQMNERPNFH-MCMMXHMISA-N 493.586 1.842 0 40 JDAB COc1cccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(C)cc3)ccc2=O)c1OC 62006704 ZYNZZWKTMBKPMD-UHFFFAOYSA-N 457.508 1.718 0 40 JDAB COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ncccn2)CC1 63882063 MYTRZHGFSAXAQQ-PDGUBNMISA-N 450.543 1.038 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4cnn(C)c4)CC3)O2)cc1 96036688 ICKSOODTOAUKKO-NRFANRHFSA-N 450.543 1.832 0 40 JDAB CCCn1c(SCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)n[nH]c1=O 96503736 DWVSYCUBHPZIDU-OQLLNIDSSA-N 491.551 1.655 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225422247 CFRCRDILCVUHGO-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)cc1 408583178 ZFYYXBFIVQNMMQ-FQEVSTJZSA-N 480.565 1.814 0 40 JDAB CC(=O)N1CCC2(CCCC[C@H]3CN(C(=O)c4cc(C)no4)CC[C@H]3NC(=O)CNC2=O)CC1 643275459 QFLQQXVZUUTBMK-RBUKOAKNSA-N 473.574 1.249 0 40 JDAB CC(C)CCN1CCC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1 1548890348 ONLINBBGQLMMCE-MOPGFXCFSA-N 465.616 1.590 0 40 JDAB COc1ccc(OC)c(/C=C/C(=O)N(CCO)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 3357103 VIILROJHPKKHEF-DHZHZOJOSA-N 466.494 1.223 0 40 JDAB COc1cc2c(cc1OC)[C@@H](O)[C@](O)(CO)[C@H](C(=O)O)[C@@H]2c1cc(OC)c(OC)c(OC)c1 4720833 XUCBEPRXAGBDCB-XZYOPWHXSA-N 464.467 1.333 0 40 JDAB NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 8396067 LIEWWGYGYOIHDU-XSFVSMFZSA-N 480.546 1.936 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)NC(=O)N[C@H]1C 9637091 MCMYAWIIDWFOAR-NWDGAFQWSA-N 465.890 1.763 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(F)cc1)OCc1cc(=O)n2cc(Br)ccc2n1 9884346 TUHXHVQMWRNRIJ-UHFFFAOYSA-N 470.276 1.618 0 40 JDAB COc1ccccc1Nc1ncccc1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 10021484 HYWRDSALUUASGL-UHFFFAOYSA-N 481.509 1.972 0 40 JDAB COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2C 12427943 AQFMYQLQQANCHP-UHFFFAOYSA-N 452.423 1.127 0 40 JDAB COc1ccc(C)cc1NC(=O)Cn1c(=O)c2c(C(=O)N3CCCCC3)cc(C)nc2n(C)c1=O 12447261 VZGFEVQPSLIYRX-UHFFFAOYSA-N 479.537 1.985 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(S(C)(=O)=O)c1)n2CCC 12548038 MUMXZCHBZNTGPB-UHFFFAOYSA-N 462.528 1.857 0 40 JDAB CCOC(=O)C1=C(Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)NC(=O)N[C@H]1c1ccccc1 12766288 NBEJYVGHUOWRII-NRFANRHFSA-N 488.566 1.750 0 40 JDAB Cc1c(NC(=O)[C@H](C)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(=O)n(-c2ccccc2)n1C 12978234 QEPKPFAXKGAPTB-GJZGRUSLSA-N 491.595 1.964 0 40 JDAB C[C@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 13013133 RDQUQYIUZUGFDK-AWEZNQCLSA-N 472.523 1.297 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)OCC(=O)Nc1cccc(C)c1)c(=O)n2Cc1ccccc1 13030133 WFPPYTJVQDYLCY-UHFFFAOYSA-N 475.505 1.918 0 40 JDAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13509167 QGABRQPGBBNHRX-RDPSFJRHSA-N 481.553 1.951 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3)NC(C)=O)CC2)cc1 13565581 UTZIJWROTPAFRT-QHCPKHFHSA-N 486.594 1.662 0 40 JDAB CC(C)(C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022200 VEPWKNYQCGCHHZ-IRHLFGLPSA-N 463.332 1.234 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 18077734 YGKUYTIWKMMRTN-QZTJIDSGSA-N 462.503 1.184 0 40 JDAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCOc2ccc(OC)cc2)cc1 19820968 WTZPSAGNIIOTCR-SFTDATJTSA-N 453.582 1.866 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C(=O)Nc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC 20760841 PQNOLGWBMFINTD-NRFANRHFSA-N 454.483 1.899 0 40 JDAB biogenic O=C(CSc1nc2ccccc2c(=O)n1CCCO)NC(=O)Nc1ccc2c(c1)OCCO2 21868700 ROMZKNKGIREWIV-UHFFFAOYSA-N 470.507 1.991 0 40 JDAB COCCn1nc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)ccc1=O 21876608 JHFRCJITLVPVFJ-BOPFTXTBSA-N 472.479 1.085 0 40 JDAB CCc1nc2ccccc2n1CC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22558350 ZUWMDYKZGRXZKD-UHFFFAOYSA-N 476.537 1.759 0 40 JDAB CN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)cc2C1=O 25041556 SPAZJWHOURWOKM-UHFFFAOYSA-N 498.380 1.883 0 40 JDAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1ccc(F)cc1 25425230 CZDJAAQYIJCLTP-GOSISDBHSA-N 475.498 1.235 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3nnc4n3CCC4)CC2)c(C)c1 32889121 JKSAPQTXUSTRMM-UHFFFAOYSA-N 488.614 1.079 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)CC1 34858860 NGHMCWTYUSSDOD-IBGZPJMESA-N 473.555 1.749 0 40 JDAB Cc1oc2cc3oc(=O)c(CC(=O)N4CCN(CC(=O)NCCN(C)C)CC4)c(C)c3cc2c1C 35378268 QRZKSSJLULNOIG-UHFFFAOYSA-N 482.581 1.829 0 40 JDAB C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 36395301 MNJGKMUHPANEOE-ZDUSSCGKSA-N 495.508 1.791 0 40 JDAB O=C(CN1CCN(c2ncccn2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 58171191 PCEWKKSRCABFFD-UHFFFAOYSA-N 464.979 1.675 0 40 JDAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)n1 77106680 SEFLPFIHPGNIGO-UHFFFAOYSA-N 496.596 1.746 0 40 JDAB C[C@@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C(=O)N1CCC(C(N)=O)CC1 80337202 HTUVVULLGIPTAY-CYBMUJFWSA-N 456.374 1.937 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222946787 XROGVKAZBPJFDA-SFHVURJKSA-N 461.540 1.735 0 40 JDAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1S(=O)(=O)N1CCN(C)CC1 225682916 SVOXIDFHGFPTLV-UHFFFAOYSA-N 496.636 1.645 0 40 JDAB O=C(O)[C@@H]1[C@@H](C(=O)OCCc2ccccn2)[C@@H]2C=C[C@@H]1[C@@H](C(=O)OCCc1ccccn1)[C@@H]2C(=O)O 247364278 FMMVGFZISSYBQW-LIICALTBSA-N 494.500 1.798 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCN)cc3)CC2)OC[C@@H]1n1cnc2c(N)ncnc21 257234565 GUDMCNPYXLSIHM-MBSDFSHPSA-N 481.557 1.133 0 40 JDAB COc1cccc(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 260888084 GVUJHAPCZNAZEL-GOSISDBHSA-N 461.584 1.998 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 408598179 XPNZNKURUSKXPZ-NSHDSACASA-N 461.949 1.692 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408668062 USXZJJYNCJJUFW-QPOHIBMRSA-N 453.495 1.958 0 40 JDAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 590419554 VHFJXERZEQYWBV-SQGPQFPESA-N 455.577 1.647 0 40 JDAB COCCNC(=O)N1CC[C@H]2CC(=O)N(CCOC)C[C@H](O)C(C)(C)COCCC[C@H]2C1 1534609784 LJJNGBNSXBPMSG-UFYCRDLUSA-N 457.612 1.343 0 40 JDAB CC(=O)N1CCN(C(=O)c2ccncc2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971353 TYOUDRLMRODDDD-DNVJHFABSA-N 463.575 1.112 0 40 JDAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 4165898 NKDFYOWSKOHCCO-WDHDNHLZSA-N 480.642 1.854 0 40 JDAB biogenic,in-vitro CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)n1 9354701 CQZZIMMZHWVNMH-UHFFFAOYSA-N 471.557 1.856 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccc([C@@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9884582 OVGXWYZWVIUDPN-FXAWDEMLSA-N 495.580 1.995 0 40 JDAB O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9955518 WCNQVMPJIAAIQI-UHFFFAOYSA-N 472.317 1.432 0 40 JDAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C 10219992 UOKKSQUWTUBJNQ-UHFFFAOYSA-N 467.482 1.134 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Br)OC[C@H]1CCCO1 12136995 BRPRZYLVGDYYOD-IUODEOHRSA-N 484.372 1.377 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)nc1 12521626 BTGMZKCBSDESNY-CQSZACIVSA-N 473.598 1.233 0 40 JDAB COc1ccc(OC)c(-n2c(O)c([C@H]3OC(=O)c4c3ccc(OC)c4OC)c(=O)[nH]c2=O)c1 12658125 BUZVDZNKAJCUCN-KRWDZBQOSA-N 456.407 1.526 0 40 JDAB biogenic CN(CC(=O)N1CCN(Cc2ccccc2)CC1)CC(=O)N1CCN(C(=O)c2cccs2)CC1 12810239 SCHZGEYXTBFZTM-UHFFFAOYSA-N 483.638 1.309 0 40 JDAB CCOC(=O)Cn1nnnc1CN(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 12833069 XKRCUWKVVRZDDU-UHFFFAOYSA-N 497.600 1.419 0 40 JDAB C[C@H]1CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@H](C)O1 12860902 WMLQOELTNRBOKX-HOTGVXAUSA-N 457.980 1.589 0 40 JDAB Cc1ccc(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C 13071114 LLWTXORFCVTLEL-UHFFFAOYSA-N 487.601 1.918 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O 14655461 HBJUVQNTGFWMDX-UHFFFAOYSA-N 498.005 1.636 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 20611483 CKTMFWXZDIHQKN-KHTISZTLSA-N 462.506 1.190 0 40 JDAB biogenic C[C@H](CCc1ccccc1)NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21 20887605 XMJRPIJJRVYJMH-QGZVFWFLSA-N 473.555 1.018 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NCC(=O)Nc1ccc(F)c(F)c1 21582363 OJBFHYCFRCPXFC-HXUWFJFHSA-N 474.464 1.004 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1 22797923 IIKWFBPWIWUSFW-UHFFFAOYSA-N 467.526 1.882 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccccc1N1CCOCC1 35338944 MYRGXYYWTUFCDC-UHFFFAOYSA-N 484.622 1.957 0 40 JDAB O=C(O)C1=NO[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCNc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@H]43)[C@@H]12 100924306 VHWWMGQZRGACBA-SGSQECQASA-N 472.807 1.872 0 40 JDAB COc1cc([C@H](c2c(O)n3c(nc2=O)SCC3)c2c(O)nc3n(c2=O)CCS3)ccc1O 102486136 UBPMQDDANBOVLF-LBPRGKRZSA-N 474.520 1.317 0 40 JDAB COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N(C)C 226044887 JKQCYXQMBWLTAU-UHFFFAOYSA-N 495.623 1.703 0 40 JDAB C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@@]4(O)[C@H]5C[C@H](O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@H]34)[C@@]2(C)O)C1 248332054 IDFMBIWPULRZOJ-AICJGEQTSA-N 463.659 1.764 0 40 JDAB biogenic,in-vitro CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 257302853 SERYKOXNBBQFJL-URXFXBBRSA-N 488.604 1.844 0 40 JDAB CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1 514288871 GFTYBAJOTQPWEU-RBUKOAKNSA-N 454.493 1.063 0 40 JDAB biogenic,in-vitro NC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)s1 623837243 NVVXJHWRRNUMRQ-UHFFFAOYSA-N 458.359 1.756 0 40 JDAB CN(C[C@@H](O)CO)C(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 643575889 QARJLXKCKOJMIJ-OAQYLSRUSA-N 469.582 1.793 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(C)c1=O 3241254 QNFAUSNXQQRGPD-UHFFFAOYSA-N 459.462 1.559 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NCc1ccc2c(c1)OCO2 3304834 WIIYAJNXBOECIH-XBXARRHUSA-N 489.575 1.640 0 40 JDAB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1Cc1ccc(S(N)(=O)=O)cc1 3322008 SXTAAMMNVWLTBS-HNNXBMFYSA-N 480.550 1.771 0 40 JDAB COC(=O)C[C@H]1NC(=O)N(CC(=O)Nc2c(Br)cc(C)cc2Br)C1=O 8768404 VWVFUJVIQJETRO-SNVBAGLBSA-N 477.109 1.942 0 40 JDAB CN(CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C1=NS(=O)(=O)c2ccccc21 8853144 GTJXAROJOQIKCS-UHFFFAOYSA-N 453.524 1.574 0 40 JDAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2 9096924 KHPQLOLAEGDUDU-UHFFFAOYSA-N 462.568 1.949 0 40 JDAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NCc1ccc2c(c1)OCO2 9662524 OYBOKWYKRLYNCA-OAHLLOKOSA-N 454.435 1.399 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 9730102 QCTPWDRXGUTANM-UHFFFAOYSA-N 479.555 1.364 0 40 JDAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2 9882441 UHJQQWLBRHQXJZ-UHFFFAOYSA-N 475.567 1.722 0 40 JDAB Cc1ccc(Nc2nc(N)nc(Cn3nc(C)c(S(=O)(=O)N4CCOCC4)c3C)n2)cc1 12562914 IVFRSMVTDZRSTG-UHFFFAOYSA-N 458.548 1.388 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(Br)c(C)c2)c1=O 12727241 UKIRDEWPIHIBFH-UHFFFAOYSA-N 480.363 1.548 0 40 JDAB Cc1nn(CC(=O)NCCNC(=O)c2nc(Cn3cc(Cl)cn3)no2)c(C)c1Br 21454397 SJRMSIYAFBVJFN-UHFFFAOYSA-N 485.730 1.090 0 40 JDAB Cc1csc(=O)n1CC(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22559516 SOVCJLXKJTVBRK-UHFFFAOYSA-N 477.546 1.932 0 40 JDAB CCn1c(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)nc2c(C)nn(C)c2c1=O 28556792 DVOZUJGXLQXTRE-UHFFFAOYSA-N 470.530 1.447 0 40 JDAB C[C@H](OC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br)C(=O)NC1CC1 32776325 BKOAUOSEAQAHER-XHDPSFHLSA-N 475.361 1.193 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 105347397 NIYWENHKSUWDEC-HBBROVCRSA-N 469.925 1.958 0 40 JDAB COc1ccc(CC(=O)N2CCC[C@@H]2CN2C[C@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 195529575 VVPXXHAHNCMDPW-IRFCIJBXSA-N 495.642 1.359 0 40 JDAB CN1CCN(C(=O)C2CCN(C(=O)[C@@H](C(=O)c3ccc(F)cc3)n3ccccc3=O)CC2)CC1 199403335 PJFZSRZBHXEPIH-JOCHJYFZSA-N 468.529 1.424 0 40 JDAB C[C@@H](C(=O)NCCO)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222887863 NXLORQNZJQBDMQ-KRWDZBQOSA-N 491.585 1.725 0 40 JDAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(S(C)(=O)=O)cc1 223877205 DWBPMYPRVVYZKN-MRXNPFEDSA-N 465.597 1.517 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 408658241 QIOBKFBSKJSLST-KRWDZBQOSA-N 453.451 1.457 0 40 JDAB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2291038 SFMPRUSBPPGHNX-AWEZNQCLSA-N 466.523 1.712 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cn(C)nc4C)[C@H]3SC2)s1 2782647 OKZBUYHYBIHDNS-IAQYHMDHSA-N 466.570 1.033 0 40 JDAB CC(C)Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)c(=O)n(C)c1=O 3445061 RXPBWVFHEQMORG-UHFFFAOYSA-N 475.596 1.557 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)n1 6547343 TWWPGGAABYWRNP-UHFFFAOYSA-N 472.556 1.901 0 40 JDAB COc1ccc(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1 8987649 GAUXJKKJDVWNQJ-KOEDOTQGSA-N 474.535 1.686 0 40 JDAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1cccnc1 9304619 GYFJGVUWGDPNNL-UHFFFAOYSA-N 488.595 1.310 0 40 JDAB CN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCS(=O)(=O)C1 9647312 PCVNLTLMLYHSHE-BLRBJFNZSA-N 498.623 1.453 0 40 JDAB COc1ccc(Cn2nnnc2SCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 9788891 WAHVMDXBHMJZGA-UHFFFAOYSA-N 458.569 1.868 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cc1 10707430 TZMKEPHFGUVFPY-UHFFFAOYSA-N 467.613 1.760 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1OC 10793663 COKORLDNKFWULR-GFCCVEGCSA-N 450.469 1.194 0 40 JDAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12311471 GTYRHPXBELDEMH-UHFFFAOYSA-N 472.475 1.609 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 12589485 QQEQHVZUZKREIA-RTBURBONSA-N 459.930 1.873 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCOCC1 12865703 XJKFTZDOEXPWQK-LJQANCHMSA-N 486.550 1.118 0 40 JDAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1 12869980 SNGSJQNRJWBIBJ-UHFFFAOYSA-N 480.568 1.616 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCc1cccs1 13068894 ARGYGXOOAUQRHK-UHFFFAOYSA-N 451.570 1.532 0 40 JDAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13110065 NJDPERXGGBDBMT-UHFFFAOYSA-N 489.550 1.199 0 40 JDAB COc1ccc(CC(=O)NCCCN2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 14247808 KTVBDWQRUIJGFJ-SFHVURJKSA-N 453.605 1.639 0 40 JDAB O=C(CCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)N[C@H](Cc1ccc(O)cc1)C(=O)O 16401375 IJJYHGHAGHGUJP-WOJBJXKFSA-N 472.494 1.582 0 40 JDAB COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)c1OC 22683113 BYRHIUODWMYKAP-FQEVSTJZSA-N 495.573 1.897 0 40 JDAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 36395662 OUUHWWGGPVBKSG-OAQYLSRUSA-N 495.548 1.789 0 40 JDAB O=S1(=O)CC[C@@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 48325605 VLYKLJHIVYMPEG-OAHLLOKOSA-N 486.534 1.485 0 40 JDAB Cc1cccc(N(CCC(N)=O)CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1 58369959 FQJAVTBVWCCIND-DEOSSOPVSA-N 451.527 1.651 0 40 JDAB O=C(CC1(Cn2cnnn2)CCCCC1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 95480187 APSATUMLVMOAIO-HXUWFJFHSA-N 454.531 1.525 0 40 JDAB CC[C@H](C)N(C(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1)[C@@H]1CCS(=O)(=O)C1 95956094 WDVRQMMJDRCCKR-LEWJYISDSA-N 478.659 1.674 0 40 JDAB CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCn3nnc4ccccc4c3=O)ccc2NC1=O 96222281 HEPRUSCCLFLERI-SFHVURJKSA-N 466.523 1.624 0 40 JDAB biogenic COc1cccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1 225564961 SUILHJDLIRDDMG-UHFFFAOYSA-N 458.496 1.696 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)c1 226045277 KXUSMQGLEPNJDT-UHFFFAOYSA-N 455.558 1.479 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2 260858099 JYMOSTYFCDGMEG-GOSISDBHSA-N 489.594 1.820 0 40 JDAB N=c1ccn([C@@H]2C[C@H]3O[Sn](c4ccccc4)(c4ccccc4)OC[C@H]3O2)c(O)n1 263608037 SRQXVBQFNVDTGW-QSUHXVJGSA-N 498.127 1.028 0 40 JDAB Cn1c(C(=O)N2CCC3(CC2)O[C@@H](C(=O)N2CCOCC2)Cn2ccnc23)cc2ccccc21 2055793518 NMSJPYRHHKLGNO-OAQYLSRUSA-N 463.538 1.764 0 40 JDAB Cn1ccc(-c2nnc(S[C@@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)n2C[C@@H]2CCCO2)n1 2781916 KVBFLEASTBHZIS-DOTOQJQBSA-N 482.522 1.980 0 40 JDAB Cn1cccc1[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 8726311 IXKQZFUOUYTPRE-HXUWFJFHSA-N 452.527 1.973 0 40 JDAB NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)NCCc3cccs3)c2)cc1 9460349 PPKVOECVGANZCE-UHFFFAOYSA-N 493.632 1.889 0 40 JDAB CC(C)Cc1nc(SCC(=O)Nc2ccc(C(N)=O)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 9517423 DIAAKTWJEAKDHZ-UHFFFAOYSA-N 456.528 1.055 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9600456 QQWRFUZFLHHENN-SFHVURJKSA-N 451.932 1.428 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 9634997 RZNSCLLDXFEEAL-NRFANRHFSA-N 493.516 1.738 0 40 JDAB O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9715473 KQMJHWLIDOPWGF-UHFFFAOYSA-N 462.919 1.653 0 40 JDAB C[C@H](Sc1nnnn1C1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9739577 WFGYBQWHIQHURR-AWEZNQCLSA-N 466.589 1.928 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 10385808 SZSLMRYEVDZYSM-UXHICEINSA-N 484.509 1.548 0 40 JDAB COc1cc(OC)nc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)n1 11156256 SIOKXGDWQALVLZ-KBPBESRZSA-N 494.526 1.087 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(-n3cccn3)cc2)c(=O)[nH]c1=O 12683320 HIZBWJAGKJKEMY-UHFFFAOYSA-N 460.494 1.798 0 40 JDAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1nc2ccccc2c(=O)[nH]1 12733321 NDECBWARIOKRAZ-QGZVFWFLSA-N 469.567 1.277 0 40 JDAB CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H]1CCS(=O)(=O)C1 12905409 BPZLQHSUJXVIKK-KRWDZBQOSA-N 472.585 1.054 0 40 JDAB COc1ccc(CNS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)cc1 13687410 LIAWZODZGCFTAD-CYBMUJFWSA-N 454.526 1.495 0 40 JDAB COc1ccc(NC(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 14109628 LCCWPJRDDGTVRJ-UHFFFAOYSA-N 464.519 1.879 0 40 JDAB CCc1nnc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)s1 15019751 AIDHYBRCDGVSAA-UHFFFAOYSA-N 467.602 1.926 0 40 JDAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 23382955 RTYCOLWDVUHGFZ-UHFFFAOYSA-N 454.936 1.337 0 40 JDAB CC(C)CN1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 23718541 QNHLQWZXQCMKRZ-HSZRJFAPSA-N 492.686 1.345 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)c1=O 25060958 AMYNOAZLRLNXJC-GJZGRUSLSA-N 457.556 1.888 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1 25196003 QWCKXHQPBCRBLW-STQMWFEESA-N 452.504 1.059 0 40 JDAB COCCN(C(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32768197 AUBSJJYOPCSAME-LJQANCHMSA-N 469.542 1.718 0 40 JDAB O=C1C(=O)N(CN2CCN(CC(=O)N3CCCCCC3)CC2)c2ccc(Br)cc21 95963362 PXSIHOAQUYPZQP-UHFFFAOYSA-N 463.376 1.956 0 40 JDAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225781390 VOGHJDVKXBYRFS-HNNXBMFYSA-N 487.550 1.652 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1Cl 2621157 XFVCVVPWBVGPQY-UHFFFAOYSA-N 474.004 1.990 0 40 JDAB O=C(C(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007675 LWDWSQUAEBRLIM-UHFFFAOYSA-N 478.505 1.260 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 6577362 JKDAEOFCMIENSQ-IBGZPJMESA-N 474.583 1.254 0 40 JDAB COCCCN(C(=O)CN1CCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9209156 YTFBNLLEMMEMDJ-UHFFFAOYSA-N 463.538 1.599 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 9283214 LGVKZIQNHWHBIY-NRFANRHFSA-N 493.607 1.889 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@H]1CCOc2ccccc21 9495446 QDWCPGNLMOITJR-FQEVSTJZSA-N 457.552 1.940 0 40 JDAB CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9613328 OQDWGCPNUSVEGM-UHFFFAOYSA-N 476.555 1.590 0 40 JDAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 9963199 TXWMOLZIYWLRGG-INIZCTEOSA-N 455.577 1.378 0 40 JDAB CC(C)C[C@H](C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1C(=O)c2ccccc2C1=O 10030888 HHQRPFQVLUAJSO-OAQYLSRUSA-N 490.626 1.962 0 40 JDAB CSc1cccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)c1 10265255 UBQHKWMUMYNDKP-KBPBESRZSA-N 477.564 1.979 0 40 JDAB O=C(Nc1ccccc1I)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12879281 ZXOSSYFFKKIDNE-SNVBAGLBSA-N 461.281 1.395 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4ccsc4)n3)CC2)cc1C(N)=O 12944188 GMSUFQJCFLZDGC-UHFFFAOYSA-N 479.609 1.385 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc2c(c1)OCO2 13129636 OOJIXNVLCCSILI-MRXNPFEDSA-N 480.564 1.903 0 40 JDAB COc1ccc(CNC(=O)CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 13629690 KFVYAHAPNVCPQZ-LJQANCHMSA-N 489.594 1.927 0 40 JDAB C/C=C/c1ccc(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1 14158854 ITTIPPGAZMQUQE-ATBAIDHUSA-N 493.509 1.763 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 14870438 TVCPJRVAUMNUFL-OAHLLOKOSA-N 467.569 1.647 0 40 JDAB CCOC(=O)N1CCC(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1 15741128 APLLFSGUVVYFCD-UHFFFAOYSA-N 462.366 1.855 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)c(C)c1 22609543 XIECCRYWSWZSHE-OAQYLSRUSA-N 464.570 1.176 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)C1 31772915 MAUXKDZDHOCSPP-GOSISDBHSA-N 455.579 1.789 0 40 JDAB CCc1nn2c(=O)cc(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2s1 32806071 OROCUIZHQRCVRT-UHFFFAOYSA-N 451.549 1.749 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O 35287194 OONUYNIVQBDASG-ICSRJNTNSA-N 459.572 1.412 0 40 JDAB CCN(C[C@H](O)CN(c1ccc(F)cc1)S(C)(=O)=O)S(=O)(=O)c1ccc(NC(C)=O)cc1 95117194 GWYAAMCLURJLRF-IBGZPJMESA-N 487.575 1.622 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 217651485 ZYLAIOQXVSYWNG-DICRZQGBSA-N 472.542 1.228 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1OC 225071231 YKZQVGWCLQDXAM-UHFFFAOYSA-N 451.526 1.876 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 245284391 RLWPIYAZFZZMRN-UIBIWLFHSA-N 468.572 1.999 0 40 JDAB Cc1ccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 260890922 UZKRQPXYISFLOQ-QGZVFWFLSA-N 483.612 1.595 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1 408581915 BAONYJRUXIXENH-GFCCVEGCSA-N 480.495 1.583 0 40 JDAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)c3cnc(C4CC4)nc3)CC2)CN1 643565799 JTVQGCPAADXUEQ-LEWJYISDSA-N 480.565 1.440 0 40 JDAB Cc1cn([C@@H]2CO[C@H](CNC(=O)CCn3ccnc3C(C)C)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O 1615118852 DZEILMOMPQBKQN-ZAWLATJESA-N 475.546 1.244 0 40 JDAB Cc1cncc(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc3cccc2c3)c1 2037972667 VYDIHAZDMLRIGR-ZGFBMJKBSA-N 460.571 1.810 0 40 JDAB CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2c1=O 2616658 PMUSNGJRZUMJOP-UHFFFAOYSA-N 498.561 1.724 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 3386911 ULJDOYBWHYHHCJ-SJDLMVEWSA-N 495.941 1.806 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NC[C@H]3CCCO3)nc(-c3ccccc3Cl)nc2n(C)c1=O 8899202 MXBKXLGPXWWWLB-GFCCVEGCSA-N 475.958 1.735 0 40 JDAB CC(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1c[nH]c2ccc(F)cc12 9088098 BAEYQTXIIJMHKG-GOSISDBHSA-N 453.352 1.246 0 40 JDAB NC(=O)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)C1 9220131 JFWMKJHPNOWRQH-MRXNPFEDSA-N 459.524 1.986 0 40 JDAB O=C(O)COc1c(Br)cc(I)cc1/C=C1/NC(=O)NC1=O 9260042 HYXHRHAYDIJJEH-KRXBUXKQSA-N 467.013 1.697 0 40 JDAB COc1ccc2[nH]c(SCC(=O)Nc3nnc(SCC(=O)NC(C)=O)s3)nc2c1 9290323 GSMHDHPPSSEQHO-UHFFFAOYSA-N 452.543 1.909 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(-n2cccn2)cc1 9514807 LPNGDOTWZKPWHG-QGZVFWFLSA-N 460.537 1.590 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)N1CCc3sccc3C1)c(=O)n2Cc1ccccc1 9896603 LZZRTTPSSQMNTR-UHFFFAOYSA-N 479.562 1.701 0 40 JDAB C[C@H](OC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12851784 JENFQUMHTHTIQI-RDJZCZTQSA-N 459.524 1.295 0 40 JDAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12908515 BDZSPUOSOVGNKU-HXUWFJFHSA-N 495.561 1.223 0 40 JDAB O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)NCc1ccc2c(c1)OCO2 13624828 FLISNAYMUONFFZ-SFHVURJKSA-N 473.551 1.639 0 40 JDAB C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15969307 DZSFDEYHFSBIKV-CGKWCSGBSA-N 469.881 1.370 0 40 JDAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)NCCc1ccccc1 18201326 ZDZXWMVIESNBKO-UHFFFAOYSA-N 453.524 1.925 0 40 JDAB Cc1cc(C)n2c(SCC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3)nnc2n1 19819735 WYPXIXTZYMVJHA-INIZCTEOSA-N 453.528 1.189 0 40 JDAB COc1ccc(C)cc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O 19973433 YVXPLABDPMIOAG-UHFFFAOYSA-N 475.567 1.843 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc3c(c2)CCC(=O)N3)cc1 21331816 LHUUUUZYTKCICL-UHFFFAOYSA-N 473.507 1.624 0 40 JDAB CCCCn1c(CN2CCCN(CC(=O)NC(C)(C)C)CC2)nc2cc(S(N)(=O)=O)ccc21 22799801 WRLFINLWAAGINB-UHFFFAOYSA-N 478.663 1.906 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)CC2)c(C)c1 23029219 OWKDHLIZHVKVLU-UHFFFAOYSA-N 473.555 1.695 0 40 JDAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NCC1(N2CCOCC2)CCCCC1 23701677 UXWHQJIUSXPDRV-AWQFTUOYSA-N 490.670 1.756 0 40 JDAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 23865318 MXPZIZVXFMEZBN-HSZRJFAPSA-N 453.451 1.612 0 40 JDAB Cc1ccccc1[C@H](CC(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)NC(N)=O 31079889 KNMGAFLZOHGPMB-HNNXBMFYSA-N 466.416 1.810 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSCc2cccc(C(=O)O)c2)CC1 32885598 ALBXMSZOPUIVGT-UHFFFAOYSA-N 453.542 1.756 0 40 JDAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccccc1Cl 35052881 ITXRUQLLGKIPMF-ZFORQUDYSA-N 485.873 1.153 0 40 JDAB CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1 36359415 XTWZMKRAVNDBQB-FQEVSTJZSA-N 495.374 1.710 0 40 JDAB O=C(CN1CCN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1)NC1CC1 36384142 AJUJZWUBYLDPDJ-UHFFFAOYSA-N 477.403 1.724 0 40 JDAB COc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)CC2=O)c(OC)c1 49580872 CQQNFMLYPINUQT-UZUQRXQVSA-N 495.532 1.568 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)CC2=O)c(OC)c1 49580873 CQQNFMLYPINUQT-GAJHUEQPSA-N 495.532 1.568 0 40 JDAB Cc1cc(C)n(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(=O)c1C(N)=O 102525423 ALDJMUGZZNYNSY-RKOMNEFPSA-N 489.374 1.984 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c2ccccc2O1 222794281 KUWYGPKCLMPKOH-NRFANRHFSA-N 490.534 1.362 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222853587 LLKAFWSCESGFOX-KRWDZBQOSA-N 493.557 1.389 0 40 JDAB CNC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)ccc1OC 223597553 NPUQRCUXHGEIIP-UHFFFAOYSA-N 462.484 1.601 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2nc(C)n[nH]2)C1 260740213 MFXQWXBVLKIEPC-ZDUSSCGKSA-N 457.553 1.570 0 40 JDAB COc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)NCCc1ccccc1 408713684 LYJNBESBLDXQGN-UHFFFAOYSA-N 461.584 1.668 0 40 JDAB NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409202209 QCVJIJZWLFIUMW-NVMNQCDNSA-N 469.475 1.997 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccn(C(F)F)n4)[C@@H]3SC2)s1 2786836 XZUNNOPKSCRFKC-ZANVPECISA-N 488.523 1.583 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](SC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4916068 BCDXFVLRYHQYGS-AGRFSFNASA-N 468.480 1.643 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6904983 XDWIYMXNVGCWOL-GOSISDBHSA-N 487.513 1.820 0 40 JDAB CCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 8881035 AGIHFWFMQYAIPR-UHFFFAOYSA-N 457.858 1.938 0 40 JDAB Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1 8905476 LDVMHBQWMFYLTM-AWEZNQCLSA-N 461.569 1.789 0 40 JDAB CCOc1ccc(Br)cc1S(=O)(=O)N(CC)CC(=O)N[C@H]1CCS(=O)(=O)C1 8939026 KMKMYYSEFNKADH-ZDUSSCGKSA-N 483.406 1.162 0 40 JDAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9477293 KCGFLJZUXMFYSN-NLFFAJNJSA-N 481.574 1.986 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9548988 OBFXXQIGSYSVPW-QHCPKHFHSA-N 468.535 1.803 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1 9709416 NNSSSAYHMAEKES-UHFFFAOYSA-N 471.543 1.506 0 40 JDAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)NC(=O)Nc1ccc2c(c1)OCO2 9711988 UPDFISMJONWUTM-FQEVSTJZSA-N 468.466 1.190 0 40 JDAB CCOc1ccc(NC(SCC(=O)N2CCOCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973723 FVGHFEYPNJVWGT-UHFFFAOYSA-N 462.528 1.351 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 12289046 YYDXIIJUIMFMJQ-UHFFFAOYSA-N 478.534 1.451 0 40 JDAB O=C1C(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N1CCc1cccs1 12796134 RLXZUGXDFFTTQR-UHFFFAOYSA-N 463.537 1.303 0 40 JDAB COCCN(C(=O)COc1cccc(C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13039755 NTZDUXRMZCWGGG-UHFFFAOYSA-N 452.511 1.842 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)Nc3nccs3)C2)cc1 13653559 BQKNZKTVHQFNLH-AWEZNQCLSA-N 452.558 1.697 0 40 JDAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C(N)=O 15019732 WRDNJYSQIDXXPH-UHFFFAOYSA-N 474.568 1.611 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1nc2ccccc2c(=O)[nH]1 15447962 SJNWQKXYRTZYPV-UHFFFAOYSA-N 469.567 1.029 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959701 HUDLJXRWAQSESW-UJAPCULTSA-N 480.952 1.877 0 40 JDAB biogenic NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15968835 YTJJPPCYLZMJBK-HVXFUGBPSA-N 496.907 1.255 0 40 JDAB biogenic COc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)cc1 19819029 BQPAPKXOBVNRSG-NRFANRHFSA-N 473.551 1.565 0 40 JDAB Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 19943298 YCNCKENZQLEXRQ-FQEVSTJZSA-N 477.565 1.247 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 22537761 FWUOLVFEEXIWFJ-YLJYHZDGSA-N 455.898 1.956 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S 35590884 UULCACGJHWSRRB-MOFJNDHNSA-N 470.551 1.495 0 40 JDAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c(C)c1C 40149740 CKJGGZZTACAIRE-SFHVURJKSA-N 478.658 1.052 0 40 JDAB CCNC(=O)NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 58296593 MFTZLEZSXXSRTJ-QMMMGPOBSA-N 459.830 1.415 0 40 JDAB CCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 67287729 OMKWZJONINOCTO-QRWLVFNGSA-N 461.515 1.760 0 40 JDAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 222764200 QKBFDDQCDNCFSV-UHFFFAOYSA-N 461.496 1.526 0 40 JDAB CCC(=O)N1[C@H]2CCCC[C@@H]2NC(=O)[C@H]1CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 226845079 CQUOHMBPJZFQQG-OKZBNKHCSA-N 459.499 1.637 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 604419430 OLKYGNJICPGCLL-LRHYNZNCSA-N 490.560 1.378 0 40 JDAB CC(=O)N1CCN(C(=O)Cc2cccnc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913143 HFZLORDTZZEMDZ-VDKIKQQVSA-N 479.618 1.265 0 40 JDAB CC(C)N(C)CC(=O)N1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)NC4CC4)n3C[C@H]12 2055713289 VAVDNHZDBPTTRU-CPJSRVTESA-N 450.587 1.996 0 40 JDAB O=C1C[C@H](NCc2ccco2)C(=O)N1c1ccc(N2C(=O)C[C@@H](NCc3ccco3)C2=O)cc1 868669 XUEJGLJPZLNVGE-BGYRXZFFSA-N 462.462 1.716 0 40 JDAB O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)NC(=O)NCc1ccccc1 3390643 LAHDCJRQAQLTRX-UHFFFAOYSA-N 455.492 1.687 0 40 JDAB COCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(O)cc1 6904805 QKUVBCQEHISEOW-QGZVFWFLSA-N 461.544 1.419 0 40 JDAB Cc1cc(C)nc(SCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1 8658792 JLZJLPCUXIWVPE-UHFFFAOYSA-N 464.569 1.262 0 40 JDAB CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nc2cc(S(N)(=O)=O)ccc21 8725536 DLFRJDDJFBTULN-UHFFFAOYSA-N 494.599 1.328 0 40 JDAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9413037 JUMKDRIVAKMIIG-UHFFFAOYSA-N 497.621 1.641 0 40 JDAB COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)cnc32)cc1OC 9517849 QLFLJLVUXOVMNB-UHFFFAOYSA-N 450.411 1.362 0 40 JDAB C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-n2cncn2)cc1 9586881 KBSSGIZQOATFPH-HNNXBMFYSA-N 461.569 1.770 0 40 JDAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c1C 9591393 CTLMNXPJVYMLOI-SFHVURJKSA-N 491.548 1.759 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764123 HKWFWCLTHKKXOT-SFHVURJKSA-N 469.972 1.622 0 40 JDAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 10975643 XGZUPVZEJRTSPO-UHFFFAOYSA-N 462.480 1.540 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1 12342419 BFCWTVKEYCGXCU-UHFFFAOYSA-N 452.554 1.897 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1cccs1 12376354 TZFDEDXULOHFLW-LJQANCHMSA-N 464.425 1.981 0 40 JDAB Cc1cc(=O)c(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)nn1-c1ccccc1F 12683934 FROOWHQXXFEGDH-UHFFFAOYSA-N 480.525 1.707 0 40 JDAB COc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2=O)c1 13019923 GBJDRQYCFCYYSN-GOSISDBHSA-N 457.552 1.890 0 40 JDAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCc1ccccc1F 13101940 YPNKMOYCYHXENW-QFIPXVFZSA-N 491.585 1.960 0 40 JDAB COc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13151016 AFZZOKNCQSGICP-GOSISDBHSA-N 475.567 1.610 0 40 JDAB O=C(C1CC1)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)CC1 14083465 PLTYMQLSRYUDHN-FQEVSTJZSA-N 459.543 1.796 0 40 JDAB Cn1ncc2c(N3CCN(CC(=O)Nc4ccccc4I)CC3)ncnc21 14856368 XTFIMUMKSUQOQE-UHFFFAOYSA-N 477.310 1.729 0 40 JDAB Cn1c(=O)c2c(nc3n(-c4ccccc4)c(CN4C(=O)c5ccccc5C4=O)cn23)n(C)c1=O 15080903 YROOCIVZPXWFRZ-UHFFFAOYSA-N 454.446 1.472 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968160 CPBSHRHZWWGOEB-CHASEMBWSA-N 463.490 1.279 0 40 JDAB CN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C[C@@H]1COc2ccccc2O1 16629237 CYJMXYJAJBXOFV-QGZVFWFLSA-N 450.495 1.132 0 40 JDAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 16685451 GYAXRBLAKTZMBV-RXVVDRJESA-N 480.546 1.851 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)NC(=O)NC1 18262488 QPPXIXBTLMNPES-UHFFFAOYSA-N 473.507 1.799 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1S(=O)(=O)NC1CC1 18961345 MJTOOWHSKGGJEN-CYBMUJFWSA-N 450.517 1.670 0 40 JDAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Cl)c1 19931675 BBGIHLINUHWUDC-UHFFFAOYSA-N 473.960 1.985 0 40 JDAB COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)[nH]c2c1 22062297 YMKHTYJHQIYWIH-UHFFFAOYSA-N 465.557 1.802 0 40 JDAB Cn1c(=O)c2c(SCC(=O)Nc3sccc3C(N)=O)nc(C(C)(C)C)nc2n(C)c1=O 22699342 VJYCEOKNVBLFSR-UHFFFAOYSA-N 462.557 1.216 0 40 JDAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCN(S(=O)(=O)N4CCN(C)CC4)CC3)c12 24696432 DOSPUWPSADPFDO-UHFFFAOYSA-N 497.625 1.194 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2cc3ccccc3[nH]c2=O)c(=O)n1Cc1ccc(C(=O)OC)cc1 24747621 KRVWISPOHZWYCW-JZTLMNBPSA-N 490.537 1.759 0 40 JDAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)C(=O)c1cccc(Cl)c1 32854473 QYTOOWGNOYJNSV-CYBMUJFWSA-N 481.958 1.993 0 40 JDAB COc1cccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)c1 44904205 VMERCJNVRCOCIK-UHFFFAOYSA-N 497.595 1.893 0 40 JDAB COC(=O)CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)cc1 58174826 ZGJCZCRHPWFMFP-UHFFFAOYSA-N 454.526 1.870 0 40 JDAB COc1ccc(N(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@H]2CCS(=O)(=O)C2)cc1 62613549 IYMNBXYTKPMOLK-LJQANCHMSA-N 494.591 1.550 0 40 JDAB COC(=O)C[C@H](N[C@@H](C)C(=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 95616573 FSRXLRZXHHVSPM-QOKNQOGYSA-N 467.494 1.029 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc2c(c1)OCO2 408624779 UKMQUUCVYXCWHN-INIZCTEOSA-N 475.523 1.729 0 40 JDAB O=C(c1cncnc1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578363 AGUDSVUZACCPLH-XZOQPEGZSA-N 497.596 1.435 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(S(=O)(=O)C1CCOCC1)C2 1549167068 LDKNMKOEXWLQOR-OAQYLSRUSA-N 475.611 1.820 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1 3364751 ZSTRZMSFQQPZNL-UHFFFAOYSA-N 462.915 1.732 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 3392494 CPEYSWMCBVVXML-BBRMVZONSA-N 493.563 1.477 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1 6547397 GRKXDFBYXPGUCG-UHFFFAOYSA-N 462.513 1.726 0 40 JDAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)N1CCCCCC1 8725773 XAPVUKPRBRXIMV-QGZVFWFLSA-N 467.588 1.721 0 40 JDAB CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 9013424 JBOJTAPDQOZEQD-JVPBZIDWSA-N 498.561 1.323 0 40 JDAB biogenic CC(=O)c1ccc(N(CC(=O)N[C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1 9440463 KSHBMFNBHHFFRA-SFHVURJKSA-N 464.565 1.696 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 9531129 PKFGIUWNDXWCPV-INIZCTEOSA-N 459.528 1.825 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 9531602 OGPYGJIHFUYEFV-HJPURHCSSA-N 471.535 1.877 0 40 JDAB Cc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C 9577717 KQZNLSYZGUUJDP-HXUWFJFHSA-N 463.531 1.612 0 40 JDAB CCOC(=O)N1CCN(C(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 9860549 NDZHZRXFTONPSB-IAGOWNOFSA-N 466.585 1.210 0 40 JDAB COc1ccc(OC)c(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(C)cc2)c1 10283302 PUQATSGPKDWEII-UHFFFAOYSA-N 461.540 1.508 0 40 JDAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccc(F)cc1 10459615 OLCHQAIGJNBPJC-UHFFFAOYSA-N 473.526 1.729 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 12565563 NGGGRCIZLYDFTH-IVZQSRNASA-N 494.570 1.155 0 40 JDAB CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21 12855622 IGQQRRBRJMHGSY-UHFFFAOYSA-N 460.531 1.885 0 40 JDAB O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12920997 BXHAJAHTIRGVQP-UHFFFAOYSA-N 473.523 1.166 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCCC1 13151006 CARNVORTQPBXKG-SFHVURJKSA-N 455.552 1.561 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 14129255 WBTCDBXCHQFOTK-QHCPKHFHSA-N 486.550 1.296 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)NCc3ccc(F)cc3)CC2)c1 14343752 MYCNCJCYTORWAD-UHFFFAOYSA-N 462.547 1.775 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21 15025915 LYFKCQQBCAGYOA-UHFFFAOYSA-N 477.608 1.687 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccccc2OC)CC1 17333430 NDUDNJCWNWTRGH-UHFFFAOYSA-N 475.567 1.687 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 20031584 DSJSBCVIOLBYMD-NRFANRHFSA-N 473.576 1.540 0 40 JDAB COC(=O)c1sc(NC(=O)COC(=O)Cn2c(=O)cnc3ccccc32)c(C(=O)OC)c1C 21372093 ZZGZTTAWGQCDAS-UHFFFAOYSA-N 473.463 1.522 0 40 JDAB CCN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 22246695 KRFACWWWGFLEEO-HXUWFJFHSA-N 461.584 1.758 0 40 JDAB O=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 23761265 GWIHFQSDWFAPDB-UHFFFAOYSA-N 478.571 1.366 0 40 JDAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc3ccc(S(=O)(=O)N(CC)CC)cn23)CC1 29579363 LSTIDTNBKPSTLS-OAHLLOKOSA-N 454.622 1.405 0 40 JDAB COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)ccc1NS(C)(=O)=O 29970908 SMVABXCEKKBGAR-UHFFFAOYSA-N 455.558 1.943 0 40 JDAB CN(c1ccc(OS(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1)S(=O)(=O)c1cccs1 32770634 KRCMJQVUUADGAL-UHFFFAOYSA-N 455.539 1.778 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(F)c4)c(=O)c3s2)C1 33141199 QVXMRZDMOYHOIA-CYBMUJFWSA-N 458.519 1.983 0 40 JDAB COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1OC 38487267 HASVHLYDZQGOTM-RTBURBONSA-N 478.421 1.976 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)C2)cc1 58298248 XKNQTAUMAYCPTD-FCHUYYIVSA-N 480.675 1.458 0 40 JDAB C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCN(c2ncnc3c2cnn3C)CC1 95947351 DUWHYGGNGAEBKS-ZDUSSCGKSA-N 488.474 1.878 0 40 JDAB CCOC(=O)CNC(=O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 96316345 BZFQPXQZBYDBBG-PRTBFLKWSA-N 468.550 1.595 0 40 JDAB biogenic,in-vitro CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 217645969 MQCNGVZUPDRISH-FCEWJHQRSA-N 472.542 1.228 0 40 JDAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)N(C)CC1=O 643569504 YLBJVCBRMLHMQF-QFIPXVFZSA-N 494.592 1.623 0 40 JDAB CC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOCCO[C@H]2CCCCO2)C[C@H]1CO 1857524048 ZKEBNPQGNDNRDY-HBMCJLEFSA-N 477.595 1.966 0 40 JDAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)n1 3280038 DTAIIYSIRMWIMF-UHFFFAOYSA-N 456.528 1.861 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(N2CCOCC2)cc1 3322213 YUEFARKKQMWCDV-UHFFFAOYSA-N 451.570 1.787 0 40 JDAB CCOC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)OCC)[C@@H]1OC(=O)OCC 5431611 RAUMNXABQQIEJC-RBGFHDKUSA-N 480.419 1.463 0 40 JDAB Cc1cccc(Cn2c(NCc3ccc(S(N)(=O)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 8775487 ZYVBLXFVKPGZHN-UHFFFAOYSA-N 468.539 1.050 0 40 JDAB O=C(Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21)NCc1ccc(F)cc1 9410171 ZRLQXVBJRSRTJE-UHFFFAOYSA-N 458.515 1.693 0 40 JDAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C[C@@H](C(=O)N1CCOCC1)n1ccnc1 9467807 GWCNHWBSJDKTON-KRWDZBQOSA-N 483.447 1.669 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1OC 9600390 NVISVDWCTHPWLL-LJQANCHMSA-N 497.957 1.137 0 40 JDAB O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1 9616324 WRGJQJKQTNZZHS-UHFFFAOYSA-N 452.511 1.912 0 40 JDAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1 9634450 RWMUEWLNSAMSPC-UHFFFAOYSA-N 477.271 1.539 0 40 JDAB CCN(C(=O)CN(C)Cc1cccc(OC)c1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9666097 HKWUIKAVXBVWRU-UHFFFAOYSA-N 481.553 1.669 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H](c2nnc3ccccn23)C1 12896171 MPCLYECUXBSTPG-SFHVURJKSA-N 455.540 1.770 0 40 JDAB O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 13561648 LMDDWEOAILQKMT-HNNXBMFYSA-N 454.526 1.351 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 13640069 ISJQGYYVTLCVDZ-NHCUHLMSSA-N 497.552 1.636 0 40 JDAB C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14129394 PSXBVIBNMKEYOA-GOEBONIOSA-N 466.589 1.756 0 40 JDAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2 14186325 OFAFXUQOFJXBAS-SNVBAGLBSA-N 469.614 1.172 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O 14231974 CAGFGLIJEKNVHG-UHFFFAOYSA-N 473.507 1.341 0 40 JDAB Cc1nn(CC(=O)NCCNC(=O)c2nc(-c3cccs3)no2)c(C)c1Br 15082100 BHOPBYHZNNQQNN-UHFFFAOYSA-N 453.322 1.920 0 40 JDAB O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16019979 IGLWMBUEXFZYNE-RXYORGTDSA-N 481.436 1.340 0 40 JDAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1 19961049 YXOFRVNXQZEBEW-INIZCTEOSA-N 469.498 1.628 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 20032332 IMUYIXKPWVLLLX-UHFFFAOYSA-N 481.596 1.640 0 40 JDAB CCn1c(CN2CCN(c3ncccn3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23956306 KKVWSYXJPTVOLD-UHFFFAOYSA-N 471.587 1.189 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCC3(CC1)OCCO3)n2C 24756667 ZFNJYZITRRRJHU-UHFFFAOYSA-N 464.588 1.902 0 40 JDAB C[C@@H]1C[C@H](OC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)O1 32736448 CKRTUCNCEWJTQW-CJNGLKHVSA-N 458.920 1.200 0 40 JDAB CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 33937418 ZKWUHNRMXDBFIR-XQBPLPMBSA-N 481.615 1.292 0 40 JDAB O=C(c1ccco1)N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(O)nc3n2)CC1 67262819 VTXSQFIKGNUWDX-UHFFFAOYSA-N 462.422 1.165 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@H]1C[C@H]1c1ccco1 69972923 HHDVTOJHEDGAOF-MSOLQXFVSA-N 461.540 1.879 0 40 JDAB COC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 223313725 NXRWQSKKJUJCDV-UHFFFAOYSA-N 467.569 1.519 0 40 JDAB COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409023007 DBPFSCBBSSHESV-UHFFFAOYSA-N 475.567 1.931 0 40 JDAB COc1nc(N(C)C)nc(N(CN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)n1 866567 LTZVUQMRHSOKOY-UHFFFAOYSA-N 482.522 1.704 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1 3451330 PCHWQEUBCTXSCT-UHFFFAOYSA-N 459.480 1.153 0 40 JDAB CCOc1ccc(-c2nc(SCC(=O)Nc3nnc(C)s3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 8899752 GFCDQRBCBGRZAE-UHFFFAOYSA-N 499.578 1.984 0 40 JDAB COc1ccccc1N(CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1 9592528 HQJGNXRNZSWLFC-CQSZACIVSA-N 458.583 1.598 0 40 JDAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9632469 GEBMXHXKMYGDGX-HNNXBMFYSA-N 452.916 1.931 0 40 JDAB Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1C(=O)Nc1ccc3c(c1)OCO3)c(=O)n2C 9672174 SHNCBFDGYOQWSI-UHFFFAOYSA-N 476.449 1.053 0 40 JDAB C[C@H]1Oc2ccccc2N(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)C1=O 9912758 HSMRALDFJWIOQN-OAHLLOKOSA-N 475.523 1.556 0 40 JDAB Cc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 10037232 YKXYXJQDIWYDHI-UTKZUKDTSA-N 484.578 1.796 0 40 JDAB Cn1c(COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc(=O)n(C)c1=O 10540552 MCRPOOXQNQAKMS-UHFFFAOYSA-N 469.519 1.188 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080754 BFXNMLABMYYHSE-SFHVURJKSA-N 467.931 1.128 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)C1=O 12522402 MFXVPVWLQXYLIQ-SANMLTNESA-N 493.564 1.766 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1C 12794802 BLYDRSANPIPVBL-UHFFFAOYSA-N 462.572 1.990 0 40 JDAB Cc1noc(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12979578 ITIASGKFHFQKAO-INIZCTEOSA-N 465.528 1.815 0 40 JDAB NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16011873 VVTBSMYAGVVXCF-YDGKCNFYSA-N 473.316 1.789 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16021322 HORZZVNURILUKR-GHCZAOPSSA-N 450.470 1.054 0 40 JDAB O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1S(=O)(=O)C(F)F 17200600 CFNYJVLRNXGBMD-UHFFFAOYSA-N 458.508 1.801 0 40 JDAB CCn1cc(C(=O)N[C@H](C(=O)NCCCN2CCOCC2)C(C)C)c(=O)c2cc3c(cc21)OCO3 20590210 XCBKRSOISFLSKT-QFIPXVFZSA-N 486.569 1.343 0 40 JDAB CC(=O)OC[C@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 22066776 IBUZGVQIKARDAF-PEBLQZBPSA-N 492.692 1.434 0 40 JDAB in-vitro Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)c12 32719587 DOXXAKKPZBAFNV-MGPUTAFESA-N 495.561 1.870 0 40 JDAB COC(=O)c1csc(S(=O)(=O)N2CCN(C[C@H](O)COCc3ccccc3F)CC2)c1 32814854 UXWHNQBSKXGIKR-KRWDZBQOSA-N 472.560 1.558 0 40 JDAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 36397373 UGYPBEBKTAHQDX-XMMPIXPASA-N 481.484 1.504 0 40 JDAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 39987734 YFNFOWKOCRICTI-UHFFFAOYSA-N 477.558 1.952 0 40 JDAB CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCC(=O)N5CCOCC5)C(=O)[C@H]34)[C@@H]21 101273326 MIZGDNXQSVWBDV-JBLUKENLSA-N 477.608 1.304 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224032386 ADVIFLXVMKAJHY-MRXNPFEDSA-N 491.566 1.743 0 40 JDAB COC(=O)[C@@H](OCCOCC(=O)OCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 263583513 FPBBCKSAMLDLMD-JOCHJYFZSA-N 474.462 1.591 0 40 JDAB O=S(=O)(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)c1ccccc1 514288534 HRJFDPHYXVGSNC-PCCBWWKXSA-N 485.528 1.934 0 40 JDAB biogenic,in-vitro CC[C@H](C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)[C@H]1CCS(=O)(=O)C1 3429471 WGJZMOYXXUEHRK-HOTGVXAUSA-N 463.556 1.696 0 40 JDAB CCOP(=O)(OCC)[C@H]1OC[C@@H](O)[C@@H]([C@@H]2O[C@@H](P(=O)(OCC)OCC)OC[C@H]2O)O1 5663160 FTEWMJLNVMEBBK-ODICJLLRSA-N 478.368 1.638 0 40 JDAB CCCC[C@]1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O 9509619 YTPYIEIPTXIZAY-FQEVSTJZSA-N 486.978 1.800 0 40 JDAB CCCCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21 9612486 CIZXLWCKKTXDJX-CYBMUJFWSA-N 474.630 1.221 0 40 JDAB O=C(CSc1nnnn1C[C@H]1CCCO1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9953760 QNFZCSXSNIIIQF-GOSISDBHSA-N 493.549 1.471 0 40 JDAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12683654 NBWYQIWRTJKLTO-UHFFFAOYSA-N 484.622 1.888 0 40 JDAB COc1ccc(CC(=O)N(CCC(N)=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12791797 LOQXTKVMYKOERC-UHFFFAOYSA-N 461.540 1.167 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(OC)c1 12926420 LYTZHZGAKSYUKR-OAHLLOKOSA-N 478.523 1.909 0 40 JDAB CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1 12985764 HTCLTFHNUPWSMV-HSZRJFAPSA-N 487.534 1.468 0 40 JDAB O=S(=O)(c1ccccc1F)N1CCN(C[C@H](O)COCc2ccc3c(c2)OCO3)CC1 12999916 MHFKOVDIWFIQSB-KRWDZBQOSA-N 452.504 1.438 0 40 JDAB CCN1CCC(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1 13165241 DEOZVHSIDGMXBG-UHFFFAOYSA-N 450.561 1.370 0 40 JDAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OCC)C1 13688694 DHHZFJDTZHIYLX-AWEZNQCLSA-N 474.557 1.116 0 40 JDAB COc1ccc(/C=C/C(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1OC 14164572 PRAOCRCIFZALBK-XBFAEUMISA-N 492.576 1.783 0 40 JDAB CC(C)=C[C@H]1[C@H](C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)C1(C)C 14186813 MURRWXWLZZFPGI-PZJWPPBQSA-N 462.616 1.990 0 40 JDAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 14230981 HOIWBNKDJGEXHE-QGZVFWFLSA-N 477.564 1.531 0 40 JDAB CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O 14960540 YBUAWZQWIXYUFU-NQOGSSOHSA-N 484.682 1.876 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959917 ARFUMZSKJWYODQ-FAODYONGSA-N 452.898 1.179 0 40 JDAB biogenic Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013194 SBLZMJXTOYBWAV-BKJGLDIHSA-N 450.470 1.239 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022318 BDKIGIFEXDTMRD-MFCZKXCZSA-N 450.333 1.862 0 40 JDAB COc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=S)N(C)C2=O)cc1 20111617 SHUOOWLTCWDLOT-MOPGFXCFSA-N 494.617 1.720 0 40 JDAB biogenic Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 20267448 KZMRWZPGOQPYJN-UHFFFAOYSA-N 481.384 1.923 0 40 JDAB O=C(CSc1nnc(-c2ccco2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 22067295 UBIJXBSCXYGQRZ-UHFFFAOYSA-N 492.535 1.726 0 40 JDAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccccc3)CC2)cc1 22923969 FRYJDYKTYGUFBB-GOTSBHOMSA-N 478.636 1.842 0 40 JDAB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H]3CCCO3)nnc12 33292151 GXWWFQBFZLLQSZ-HNNXBMFYSA-N 472.571 1.346 0 40 JDAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)O 35085156 UYRSBCCIFQCTRJ-MLPAPPSSSA-N 489.393 1.929 0 40 JDAB O=C(CN1CCN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)CC1)N1CCOCC1 35343821 VJKKTELVPIMROF-UHFFFAOYSA-N 481.578 1.128 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@@H](C)O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 35363831 HAZDICSIAPABTK-VZTCAHHPSA-N 469.925 1.958 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2/C=c2\sc3ncnn3c2=O)cc1 47154588 OEHLFGDUBKZTBV-PXNMLYILSA-N 491.938 1.017 0 40 JDAB CCc1noc(-c2ccnc(-n3cnc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)c3)c2)n1 71768539 ZZOZEDYRYBUCTP-UHFFFAOYSA-N 467.511 1.500 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(OC)cc2OC)c(=O)n1CC(=O)c1ccccc1 96759379 WLIBCJNYGXLGAA-UZSQJKSFSA-N 453.516 1.982 0 40 JDAB COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@H]12 101412826 ZNLYGRBFYCVFNC-CKEIUWERSA-N 452.444 1.871 0 40 JDAB CNC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@@H]3C2=O)c1 107426520 WTJWQWIBOHNIMW-SOLBZPMBSA-N 465.487 1.533 0 40 JDAB CNC(=O)c1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2ccccc24)c1 107426522 WTJWQWIBOHNIMW-JFIYKMOQSA-N 465.487 1.533 0 40 JDAB CCc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 224214005 UOBXOZALCBSSGZ-UHFFFAOYSA-N 483.612 1.461 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1NC(C)=O 224264401 JBQXBRNCUCFIFV-UHFFFAOYSA-N 471.557 1.261 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(C)n[nH]3)CC2)c1 226078393 WVDFZPCYMSKGGF-UHFFFAOYSA-N 469.589 1.440 0 40 JDAB Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CN(C)C)CCO2)ccc1Cl 585284690 IDTNFTSHDIICIG-HSZRJFAPSA-N 467.010 1.351 0 40 JDAB CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643560513 UPIIXDZMUUWGMG-IPELMVKDSA-N 458.559 1.272 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C[C@@H]3OC(=O)c4ccccc43)CC2)c(C)c1 3282652 CMEWXGDYUWMUMI-FQEVSTJZSA-N 486.546 1.981 0 40 JDAB O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 4388913 RYYNVTVHLJKARG-HXUWFJFHSA-N 459.568 1.331 0 40 JDAB CC(C)[C@H](OC(=O)[C@H](C)NC(=O)[C@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)O 5957032 IPICFSFUAKDZEI-YJNKXOJESA-N 460.524 1.625 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCC2)c1 6577414 VFVYLXZBKRPFCV-UHFFFAOYSA-N 456.528 1.348 0 40 JDAB aggregator O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1 8894505 FCUUKICPCUIDNT-JOCHJYFZSA-N 457.508 1.437 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)cc1 8908187 AHWACOCCGUWVDM-BBRMVZONSA-N 491.595 1.926 0 40 JDAB CCN(CC)c1ccc(NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1 8997586 PHSJUXAGTWHWCH-VSKRKVRLSA-N 480.514 1.830 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 9168895 SPRNXNCJUHCFFF-MCRQTXEHSA-N 484.538 1.083 0 40 JDAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NCc1ccncc1 9423966 NXYILSXDEPSZOY-INIZCTEOSA-N 450.948 1.568 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 9633531 GXYUYIRQDFRJCE-ZDUSSCGKSA-N 459.480 1.472 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC[C@@H]3CCCO3)CC2)cc1 10902780 HLADEXZAHOLPHF-SFHVURJKSA-N 482.555 1.102 0 40 JDAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 10934130 OUOYLFBCJWXILZ-UHFFFAOYSA-N 462.499 1.983 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 13096947 SCRVAEKGONJMFT-HXUWFJFHSA-N 462.553 1.048 0 40 JDAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1ccc2c(c1)OCO2 13108176 AGLCERAYHJGZSV-AWEZNQCLSA-N 475.523 1.555 0 40 JDAB O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cnnn2)cc1 16044601 XBBKOEFFGVECSC-LJQANCHMSA-N 455.496 1.035 0 40 JDAB CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1 20465788 SDZDVEKKUNSYSF-IVAOSVALSA-N 454.976 1.282 0 40 JDAB biogenic,in-vitro CC(C)(C)OC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O 22052506 LBCVPQNRDSBAQA-HNNXBMFYSA-N 475.539 1.282 0 40 JDAB in-vitro COc1ccc(Cl)cc1N1C(=O)C[C@@H](N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O 22743353 CLQRKKKBIYUMCF-UTKZUKDTSA-N 485.924 1.965 0 40 JDAB C[C@@]1(C(=O)N2CCN(S(=O)(=O)CCNC(=O)[C@@]3(C)CC3(Cl)Cl)CC2)CC1(Cl)Cl 40156117 HQGGCSFTFHEFCZ-KGLIPLIRSA-N 495.256 1.744 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NC4CCC(C)CC4)c(=O)c3s2)C1 67239651 DIMMPONKZZJZCT-HWOWSKLDSA-N 460.604 1.900 0 40 JDAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 224628937 WXYRCMAVESHSLB-KRWDZBQOSA-N 481.596 1.383 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1Cl 408596931 VCSQVZVWJRSTNK-UHFFFAOYSA-N 459.996 1.588 0 40 JDAB CNC(=O)c1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 643550339 CLUBEXHKCBMDCI-ZDUSSCGKSA-N 463.545 1.137 0 40 JDAB CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cccc(F)c2)NC(=O)c2ccccc2OCCNC1=O 643562079 ARAZIDKLVYJMFR-REWPJTCUSA-N 498.555 1.323 0 40 JDAB CN(C[C@H](O)CO)C(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 643575879 QARJLXKCKOJMIJ-NRFANRHFSA-N 469.582 1.793 0 40 JDAB Cc1cccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1 1347190 ASSPATDEYNRJLW-IBGZPJMESA-N 454.556 1.730 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6136190 RORZBZFLOTUKOE-GOSISDBHSA-N 486.529 1.505 0 40 JDAB CCn1cc(C(=O)N[C@@H](C)C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3c(cc21)OCO3 9184318 NDCFVTRBGWSWFT-INIZCTEOSA-N 477.521 1.612 0 40 JDAB O=C([C@@H]1CN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCOCC1 9462995 OYFGIHVFNUMJIA-QHCPKHFHSA-N 487.578 1.334 0 40 JDAB NC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1 9699925 YDRBNZGNFQUITE-AWEZNQCLSA-N 458.378 1.574 0 40 JDAB Cc1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 12492187 LGCYJHXNVQMEKF-YBEGLDIGSA-N 474.520 1.799 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1 13130463 AJHADZQYHFEXIO-QHCPKHFHSA-N 486.550 1.885 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1 13132616 JXKUHCOKDFRDLE-IBGZPJMESA-N 469.523 1.520 0 40 JDAB CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc12 13705063 BZOYDCJVBUKMBQ-UHFFFAOYSA-N 486.641 1.020 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cncc(Br)c2)c(=O)[nH]c1=O 14506981 MKYCODBYFZDVTL-UHFFFAOYSA-N 474.315 1.770 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 14867931 AXXOXRRTSYKRCV-UHFFFAOYSA-N 455.558 1.441 0 40 JDAB CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)C1=O 19044640 KJPWPVZVWOSXGJ-IBGZPJMESA-N 451.842 1.882 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)N1CCOCC1 19818996 CSUYWIAVWABTLI-FUHWJXTLSA-N 497.595 1.252 0 40 JDAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1c(C)c2c(=O)[nH]n(C)c2[nH]c1=O 31809751 PMNLGQOPSUCCFB-UHFFFAOYSA-N 490.358 1.964 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CCn2nc(-c3cccs3)oc2=O)C1=O 32820673 RQOWZQNMSWKVIY-NRFANRHFSA-N 455.496 1.929 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 38784351 SJNHXOMNXIZGSI-QHCPKHFHSA-N 495.555 1.506 0 40 JDAB CC1=NN(CCN2CCN(c3ccc(F)cc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 56979797 QDBAJWSIYYDIFA-MRXNPFEDSA-N 468.537 1.152 0 40 JDAB CCOc1ccc([C@@]2(C)NC(=O)N(CN3CCN(CC(=O)N4CCCCCC4)CC3)C2=O)cc1 95963367 BAPCVEVIJFEFTR-RUZDIDTESA-N 471.602 1.830 0 40 JDAB CCN(CC)c1ccc(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1 102675292 PHSJUXAGTWHWCH-FDFHNCONSA-N 480.514 1.830 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccc(C)c3)no2)cc1OC 223952426 FTMWWRZOACEDRK-UHFFFAOYSA-N 460.512 1.999 0 40 JDAB O=C(COc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCOCC1 257249304 JHPIQXFZLFORAT-NDEPHWFRSA-N 494.636 1.683 0 40 JDAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2ccc(CNC(=O)CN(C)C)cc2)cc1 257325792 WULCQGMQMMWZIH-ZEQRLZLVSA-N 452.599 1.877 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc(C(=O)OC)c1 408602027 BVMGRLHGHPGDKG-UHFFFAOYSA-N 480.495 1.682 0 40 JDAB COc1ccc(CCNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 408705061 XQZJIIAGWLHUDD-HNNXBMFYSA-N 464.540 1.988 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1C 575422132 MIZZIPLQMNXMCM-VXGBXAGGSA-N 463.792 1.234 0 40 JDAB CN1CC2(CCN(C(=O)CN3CCCCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574115 CJTIITVDWKJONH-FCHUYYIVSA-N 473.614 1.287 0 40 JDAB CCc1ccc(OC[C@@H](N)CC(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c1 2037879907 WVRGHUBXSSCVQK-IHPCNDPISA-N 465.591 1.707 0 40 JDAB OC[C@@H](O)Cn1c(SCCSc2nc3ccccc3n2C[C@H](O)CO)nc2ccccc21 3766933 GFYZLEOEYCXXGS-HOTGVXAUSA-N 474.608 1.977 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnc(C)n2Cc2ccccc2)CC1 8778261 HIRPFYSEEYBNEA-UHFFFAOYSA-N 490.611 1.865 0 40 JDAB CC1=NN(CC(=O)O)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 9060092 PBUWCKHKDITNSA-UHFFFAOYSA-N 451.270 1.532 0 40 JDAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccccc4)CC3)=C2)cc1OC 9252055 WLRLHAPSZOMHRW-UHFFFAOYSA-N 470.551 1.916 0 40 JDAB COC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(N)=O)C1 9325339 OSPUVXULWBJEIG-UHFFFAOYSA-N 451.526 1.774 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9875269 ZNFWTNBYSYOYSU-KRWDZBQOSA-N 487.669 1.917 0 40 JDAB O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(NC[C@@H]3CCCO3)nc(N3CCOCC3)n2)C1 9972522 YZJWVFZLSAHUJK-SQNIBIBYSA-N 453.547 1.085 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)NCC(=O)Nc1ccc(F)cc1 11072266 LWLIQKBLWHMXNZ-OAHLLOKOSA-N 455.490 1.576 0 40 JDAB Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c2ccccc21 12758408 LJGBJRUCVGJNKL-UHFFFAOYSA-N 493.383 1.636 0 40 JDAB C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O 12820097 UWYRZCJVOHDLMK-XMHCIUCPSA-N 460.437 1.698 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)cc1 13058834 PLSSSOIGAFTDEV-ZHRRBRCNSA-N 462.572 1.654 0 40 JDAB CCOC(=O)c1c(N/C=C2/C(=O)NC(=S)N(CCOC)C2=O)sc2c1CCC[S@]2=O 13149329 MWHAEFOUZIMYFL-XCLUFOGOSA-N 471.582 1.164 0 40 JDAB CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)NC(=O)N[C@H]1C 16044392 GTAJOAFQGNVWPC-ZDUSSCGKSA-N 461.496 1.180 0 40 JDAB Cc1cccc(OC[C@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)O)nc3c2c(O)nc(=O)n3C)c1 20502257 HOMPIOITYIIZHA-MJGOQNOKSA-N 493.520 1.692 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1 24751763 CIYNZPPKFHOSMG-UHFFFAOYSA-N 478.615 1.057 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=S)NCCCN3CCOCC3)CC2)c1C 25460975 JIZWMPVLEKRXPQ-UHFFFAOYSA-N 468.689 1.823 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc2c(c1)OCO2 36405704 VJAMQYJDFZAXMX-UHFFFAOYSA-N 461.496 1.132 0 40 JDAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCN(C(=O)c2ccco2)CC1 72329675 WEXMXAXBHSFRKQ-UHFFFAOYSA-N 462.466 1.641 0 40 JDAB CCOC(=O)/C=C1/SCC(=O)N1CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 96915687 QRXBJESFUBVDKU-NTEUORMPSA-N 463.537 1.849 0 40 JDAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1OC 222740469 ONAQQNPAEOHWFF-GOSISDBHSA-N 491.610 1.671 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 225797637 UNVOANRJCTWRBF-UHFFFAOYSA-N 485.584 1.795 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OCCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256111362 PEYJPADBUUEUGM-CUUWFGFTSA-N 452.456 1.329 0 40 JDAB in-vitro COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)C2CCCCC2)cc1OC 409004867 FUOPNAXLYFPSQV-UHFFFAOYSA-N 467.588 1.751 0 40 JDAB CCOc1cc(CNC[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585270768 BBOBKEYLDUCCOK-DEOSSOPVSA-N 457.575 1.317 0 40 JDAB O=C1NCCOCCOc2ccc(C(=O)N3CCN(CCO)CC3)cc2Cc2cccc1c2 643575828 PCYLRGRQJOACMY-UHFFFAOYSA-N 453.539 1.166 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(Cc1ccnn1C)CC2 1549168359 VUHHIILSBXPQCB-JOCHJYFZSA-N 451.571 1.918 0 40 JDAB CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12 2807181 ADFKPJBOKSDELZ-HXUWFJFHSA-N 481.299 1.866 0 40 JDAB biogenic O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2cccs2)CC1 3459486 VQUGYRDWTQWXDW-HNNXBMFYSA-N 477.564 1.405 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)CC1 8708496 JFMVADFSSLIORK-XLIONFOSSA-N 480.583 1.963 0 40 JDAB O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12 8765853 BUAUQSRAMCNOPK-OUJGAGHGSA-N 479.279 1.401 0 40 JDAB Cc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)S(C)(=O)=O 9223545 DPRKHQIUWLDTBR-UHFFFAOYSA-N 457.599 1.356 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@@H]2SC1 9431452 UCPQCABXXSZFAV-YOEHRIQHSA-N 488.444 1.081 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)C1=O 9579081 TXKKFXVIGSHFKL-JOCHJYFZSA-N 494.537 1.443 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1 9584235 ZSXOHJYIKIRBBN-CYBMUJFWSA-N 450.492 1.548 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 9764222 XXWOQUFWELMMKT-HXUWFJFHSA-N 481.933 1.700 0 40 JDAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 9870169 SUCOECVFEYGMIL-RCDICMHDSA-N 469.523 1.088 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2I)CC1 11594540 JMZMLUVCIQYPMA-UHFFFAOYSA-N 466.297 1.445 0 40 JDAB CCOc1ccc(N2C[C@@H](NC(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)CC2=O)cc1 12180204 HMKBNRVKJNTCSC-INIZCTEOSA-N 460.512 1.837 0 40 JDAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12678411 KMEIGDZWQPVFFY-UHFFFAOYSA-N 467.569 1.323 0 40 JDAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12814689 MZSMCIGIDWBFSI-FQEVSTJZSA-N 450.499 1.185 0 40 JDAB C[C@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12851789 JENFQUMHTHTIQI-DOTOQJQBSA-N 459.524 1.295 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)n2N)c(OC)c1 12976707 ZEXWGPFDJGVFCJ-UHFFFAOYSA-N 463.541 1.810 0 40 JDAB Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)C2=O)c(C)c1 13056639 NQGHFLHYTCDLKB-FQEVSTJZSA-N 485.562 1.713 0 40 JDAB COc1cccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2=O)c1 13097690 AXQIBAMHSAGKDH-QFIPXVFZSA-N 476.530 1.565 0 40 JDAB COCCn1nnnc1[C@H](C(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498793 SNNRVFLEHCHRNU-FQEVSTJZSA-N 458.519 1.124 0 40 JDAB CN(CC(=O)N1CCOCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 14071009 ZXMMLJRPHWXCFN-UHFFFAOYSA-N 489.550 1.580 0 40 JDAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14231812 KNTDHNZLVXNITM-GJZGRUSLSA-N 457.474 1.920 0 40 JDAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C1 14232896 NCPNSJGILGCWFW-INIZCTEOSA-N 499.545 1.885 0 40 JDAB Cc1ccc(NC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1 17367207 WVPSVYAMSMASAZ-UHFFFAOYSA-N 492.579 1.035 0 40 JDAB NC(=O)c1cc(NC(=O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc(C(N)=O)c1 18905237 NGNFYTLKJPFYRD-UHFFFAOYSA-N 484.866 1.712 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)C1 20609560 SKYUXAYKTYRWBD-HNNXBMFYSA-N 465.528 1.369 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c1)OCO2 21083313 PROSPTHXSSHEGW-UHFFFAOYSA-N 473.507 1.723 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 23872939 ZZAZVTOVUADAMZ-QHCPKHFHSA-N 487.578 1.192 0 40 JDAB C[C@@H](OC(=O)Cc1csc(N2CCCC2=O)n1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32745495 PBCNTGXLNNCORD-GFCCVEGCSA-N 451.526 1.999 0 40 JDAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N(C)Cc1cccnc1 32967292 BQZAEEABVUBTAD-NRFANRHFSA-N 474.583 1.516 0 40 JDAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(C(=O)c4ccco4)CC3)=C2C(=O)OC)ccc1O 67285765 WIJYAMAMPCPUAJ-NRFANRHFSA-N 484.509 1.623 0 40 JDAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 103279118 IOQLRNAKYJBHGH-ROUUACIJSA-N 461.540 1.063 0 40 JDAB COC(=O)CCOC(=O)[C@@H](Cc1ccc(OCC(=O)OC)cc1)NC(=O)COCc1ccccc1 113546935 KRNASVQRRURZJN-OAQYLSRUSA-N 487.505 1.589 0 40 JDAB O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 216450047 UAMLVAUZXHFRQG-UHFFFAOYSA-N 474.421 1.439 0 40 JDAB COc1cc(CN2CC[C@](O)(CN3CCC(NC(C)=O)CC3)C2)ccc1OCCCN(C)C 257213288 CGXIIGMBPWLLKF-VWLOTQADSA-N 462.635 1.563 0 40 JDAB CCc1nc(C)c(CN2CCC3(CCCC[C@H]4CN(C(C)=O)CC[C@H]4NC(=O)CNC3=O)CC2)[nH]1 1848353371 LRMPAEORKZVSTD-LEWJYISDSA-N 486.661 1.906 0 40 JDAB COc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1 922832 LXTHYDRSYGTVDW-UHFFFAOYSA-N 465.597 1.991 0 40 JDAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)N1CCCC1 4510802 UQJMKXYNKZXXMW-ZDUSSCGKSA-N 458.496 1.825 0 40 JDAB COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@]12C(=O)Nc1ccc(Br)cc12 6237913 SBFZWXLEZKMIDD-IBGZPJMESA-N 467.272 1.476 0 40 JDAB COCCNC(=O)NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 8720658 ZGUYRAXDIZAJBD-UHFFFAOYSA-N 450.540 1.957 0 40 JDAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)C(C)C)c1 8773147 UKRCARWUHWPJCY-FQEVSTJZSA-N 457.483 1.739 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC(=O)N2CCc3ccccc32)c1=O 9124776 UWDPPJDDRSIXTE-UHFFFAOYSA-N 497.474 1.133 0 40 JDAB CC(=O)N1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)Oc2ccccc21 9217168 ONSIYIWZMMSKKV-FCHUYYIVSA-N 451.479 1.311 0 40 JDAB CCOc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)N1CCCC1 9256463 IUSLLBUXVVCIMX-UHFFFAOYSA-N 472.527 1.863 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)C1=O 9336876 ATJAYBOXCXZLIG-IZZNHLLZSA-N 489.532 1.745 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nnc(-c2ccc(F)cc2)o1 9595337 WQXRWAGKADCWNO-AWEZNQCLSA-N 456.521 1.120 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 9670789 KFFZOWVEDLOHEE-OUKQBFOZSA-N 471.535 1.959 0 40 JDAB Cc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC[C@H]2CCCO2)cc1Br 9910599 FUXGJFZGKPOBHX-ZBFHGGJFSA-N 498.399 1.685 0 40 JDAB CCCCN(C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)[C@H]1CCS(=O)(=O)C1 10641556 KGDOUOZJRFLMOH-KRWDZBQOSA-N 467.613 1.663 0 40 JDAB COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccc4c(c3)OCO4)[C@H]3CO[C@@H]2O3)CC1 12483890 HVPLPYSGOWSUTI-UUFXTFJOSA-N 469.538 1.189 0 40 JDAB biogenic,in-vitro COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c1C 12976770 XPORVHBXUAOKBD-QWHCGFSZSA-N 454.574 1.887 0 40 JDAB CC[C@H](C)N(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 13006031 OINHFNODYXOKJV-WMZOPIPTSA-N 461.540 1.263 0 40 JDAB COc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13671889 DUINWACEVZAWPL-UHFFFAOYSA-N 461.540 1.508 0 40 JDAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)C1=O 14253259 ABOJBXOZLAWSIZ-CJFMBICVSA-N 458.474 1.886 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 18358736 AWXODTHSERSMKB-GXTWGEPZSA-N 462.480 1.855 0 40 JDAB COc1ccc([C@H]2N=C3NCN(N4CCN(C)CC4)CN3c3nc4ccccc4n32)cc1OC 20638600 KYBKBTCAIPVOAS-QFIPXVFZSA-N 462.558 1.759 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1Cl 20936797 XOMPORYQHOOSLR-UHFFFAOYSA-N 499.867 1.932 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 23935144 QRLBBSYXVUBYNM-UHFFFAOYSA-N 495.565 1.628 0 40 JDAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(C)c3C)CC2)c1 26555086 OVTIUFFNHKXZSI-UHFFFAOYSA-N 454.574 1.351 0 40 JDAB CCOc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCCCN4CCOCC4)CC3)CC2=O)cc1 40150320 HKPPHUNXEKFARB-OAQYLSRUSA-N 486.613 1.515 0 40 JDAB CCCCNC(=O)[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)C1 48309443 NIMWBJHILMMTJJ-GDBMZVCRSA-N 454.545 1.965 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287607 HATYENHBOYQFTE-NRFANRHFSA-N 468.510 1.917 0 40 JDAB CCOc1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N(C)C 103414788 YLCHUEIGMGWUCW-HOTGVXAUSA-N 451.545 1.839 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222804919 HOPLVGXSXCVSHU-MRXNPFEDSA-N 475.567 1.827 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 224251614 LPXPKBFQWXPYBR-UHFFFAOYSA-N 481.596 1.530 0 40 JDAB COc1cccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 225154069 RBFDJGXKTAOKQL-UHFFFAOYSA-N 478.567 1.853 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)c1 408658778 RISKZYBTOHGPCG-HNNXBMFYSA-N 471.466 1.388 0 40 JDAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I 409124797 COULPZYBXPXLPX-VZUCSPMQSA-N 477.232 1.964 0 40 JDAB CN(C)CCCC1=CC2=CC=CC[C@H]2Nc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21 1569995731 MQXLKLKMEWHDIK-NFACQCPFSA-N 472.538 1.363 0 40 JDAB O=C(O)C(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)n1C2 3841330 QTLRLKFLNJVWQO-NWDGAFQWSA-N 485.440 1.698 0 40 JDAB biogenic,in-vitro CN(C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCS(=O)(=O)C1 8860740 SJPDFJWAXOGFEX-IAGOWNOFSA-N 478.596 1.368 0 40 JDAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 9577634 HLPRXPBCFMYIEK-INIZCTEOSA-N 455.533 1.099 0 40 JDAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 10512550 LSQZEYGDGDEUCA-UHFFFAOYSA-N 499.567 1.743 0 40 JDAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3N3CCOCC3)cc2)C1=O 11858247 PMROWZICNODCOM-HNNXBMFYSA-N 465.553 1.637 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1OC 12080673 WSCWRERFXZFCFH-IBGZPJMESA-N 497.957 1.137 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 12374412 XAKHFVDESIBMDP-NRFANRHFSA-N 477.970 1.869 0 40 JDAB NC(=O)[C@@H](NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 12696128 GUCPINGTMCCPFW-KRWDZBQOSA-N 482.356 1.426 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 13117147 JVKZHZGVHZPPDF-HSZRJFAPSA-N 484.534 1.271 0 40 JDAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H](c1ccccc1)N1CCOCC1 14112771 IHTJKQNCLPWZKW-SQJMNOBHSA-N 486.638 1.571 0 40 JDAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19568154 AZVVWVYURJADQT-JOCHJYFZSA-N 491.552 1.918 0 40 JDAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1 19961897 CQVVGZKYRNKMLK-OAQYLSRUSA-N 464.570 1.122 0 40 JDAB CCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 20533529 YHLLIXXUAIXCBL-UHFFFAOYSA-N 450.543 1.650 0 40 JDAB CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1=NS(=O)(=O)c2ccccc21 20902379 WEBZOLFFGUVGNX-UHFFFAOYSA-N 456.524 1.140 0 40 JDAB Cc1cn2c(=O)c(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)c(C)nc2s1 20921944 KCGJJEOVTRVJHG-UHFFFAOYSA-N 465.576 1.612 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC2)c(C)c1 27075206 ZDZSFGOXAZHXCU-WFXMLNOXSA-N 480.656 1.862 0 40 JDAB Cc1ccc(NC(=O)CNC(=O)C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1 32891546 TVNYKKJCRXBNMV-UHFFFAOYSA-N 462.528 1.134 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 36384681 NEIDVCVBRBKDOI-NRFANRHFSA-N 483.656 1.092 0 40 JDAB O=C(CN1CCOCC1)N1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)CC1 69925798 MJHPAXDYSHGKTK-JOCHJYFZSA-N 480.565 1.153 0 40 JDAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c1 96305227 NUZJBMCDBIHMEL-UHFFFAOYSA-N 479.581 1.662 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@@H]3C2=O)c1 101410763 KVEPHZKIDCJWCD-RYRKJORJSA-N 466.471 1.960 0 40 JDAB COc1ccc2sc(N3C[C@]45C=C[C@@H](O4)[C@@H](C(=O)NCCN4CCOCC4)[C@H]5C3=O)nc2c1 108234269 ZHGXIFFJNWUJCY-NZQNYPKQSA-N 470.551 1.040 0 40 JDAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2ccc(CNC(=O)CN(C)C)cc2)cc1 257325789 WULCQGMQMMWZIH-BJKOFHAPSA-N 452.599 1.877 0 40 JDAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 408660023 UITXRGOVXIHHEM-INIZCTEOSA-N 469.494 1.941 0 40 JDAB Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1 643564133 MWQOLKATTSSVQX-IBGZPJMESA-N 475.634 1.790 0 40 JDAB COC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1 638070 UYISYEPBQOJHFH-MRXNPFEDSA-N 455.208 1.075 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 5957679 DPOMBQSFXWJVJW-UXHICEINSA-N 469.542 1.445 0 40 JDAB CCn1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9058215 PGSAHGLFGVBISK-HOTGVXAUSA-N 482.628 1.853 0 40 JDAB COCCCN(C(=O)CSc1nnc(C(C)C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9377844 BDZUYQYLLAGHSA-UHFFFAOYSA-N 488.570 1.835 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@H]2SC1 9431451 UCPQCABXXSZFAV-WMLDXEAASA-N 488.444 1.081 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccc2c(c1)OCO2 9592665 FUHMFTGFHBOBJB-UHFFFAOYSA-N 473.507 1.814 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2nc3nc(C)cc(C)n3n2)NC(=O)N[C@H]1c1cccs1 12721723 WZKSILDMGPALST-HNNXBMFYSA-N 456.484 1.831 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NN3C(=O)NC4(CCCCC4)C3=O)C2)cc1 12795799 YYIGRLIHJSRNKT-OAHLLOKOSA-N 464.544 1.382 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 12796047 GGAROODIESUNLX-INIZCTEOSA-N 479.603 1.654 0 40 JDAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CCCO)oc(C)c12 12925081 FZXNSGNLHOKLAX-UHFFFAOYSA-N 455.496 1.956 0 40 JDAB COc1cccc(OC)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12971675 BBWRGYMVJTVQRD-HNNXBMFYSA-N 478.523 1.909 0 40 JDAB CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)C1=O 13073490 OZVCTSYHRCHQCG-UHFFFAOYSA-N 464.588 1.555 0 40 JDAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCN(Cc2ccccc2)CC1 13121290 ADUMUAKAVFVAGR-QGZVFWFLSA-N 450.586 1.483 0 40 JDAB COc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1OC 13371890 NLIHWVUDSKFXMG-PXNSSMCTSA-N 457.545 1.880 0 40 JDAB COC(=O)c1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13505901 WRMQQFRPQAQIEA-GOSISDBHSA-N 472.498 1.817 0 40 JDAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 14142258 JEFCAWPYQZSXAA-VLIAUNLRSA-N 487.534 1.727 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)c1 20031829 BYIOBTBRJKWXLI-UHFFFAOYSA-N 497.595 1.068 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20611426 SJIZLSKWOMRBFP-BWCBDTGESA-N 455.898 1.650 0 40 JDAB biogenic CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 20803146 PSTCCSVOUXYIDU-JOCHJYFZSA-N 478.597 1.683 0 40 JDAB COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OCC(=O)N1CCOCC1 23408720 XETPQGSSGWELCS-UHFFFAOYSA-N 497.548 1.620 0 40 JDAB COCCn1nc(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)ccc1=O 40037734 ISQURJAXAXVREA-UHFFFAOYSA-N 492.458 1.917 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1OC)S(C)(=O)=O 44904400 KDZLIBRWBSJBLC-UHFFFAOYSA-N 497.595 1.893 0 40 JDAB CCOC(=O)C1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2CCOC)CC1 57530854 CMHQUJASCYSGGK-HXUWFJFHSA-N 454.531 1.834 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC 223001892 DPLAYHFETCUMCL-UHFFFAOYSA-N 471.557 1.359 0 40 JDAB COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(C(=O)COc4ccccc4)C3)C2)cc1 604381880 SSAMKRGOQQGIHI-HXUWFJFHSA-N 451.523 1.512 0 40 JDAB biogenic,in-vitro CCCC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC 4984373 ABSMYRQJATYHGU-XCXWGBRNSA-N 453.492 1.490 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)CC1 9989517 RUPQLVGJPJAKRZ-UHFFFAOYSA-N 458.496 1.090 0 40 JDAB Cc1c(O[C@@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 11866838 COLYDDGACOBDHS-GUYCJALGSA-N 459.499 1.765 0 40 JDAB COc1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 12627081 APDBCLWVRWVHHY-UHFFFAOYSA-N 470.551 1.973 0 40 JDAB O=C(COC(=O)CN1CCSC1=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12979582 DEQMILWLQPEOIB-UHFFFAOYSA-N 461.949 1.775 0 40 JDAB Cc1ccc(C)c(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)c1 13149433 DWLASQAYLGSBGD-UHFFFAOYSA-N 477.546 1.957 0 40 JDAB Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15969283 LBZLJRWYPPFZMI-CPVJYWEUSA-N 490.516 1.218 0 40 JDAB biogenic CCN(CC)CCNc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 19833526 ILOYLPXXXRDUDA-HNNXBMFYSA-N 464.954 1.683 0 40 JDAB Cc1cc(CN2CCN([C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)no1 22919691 FZVOODNJLPIDRK-SFHVURJKSA-N 461.588 1.912 0 40 JDAB CN1[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(O)cc1 22920989 HUPJIKCCHWNGCQ-RELGLDOUSA-N 491.636 1.894 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)cc1 23023341 QHUDFZJUKKESHH-NRFANRHFSA-N 475.567 1.978 0 40 JDAB CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)Nc2cccc(Cl)c2)c(=O)n3C)CC1 23108443 KTFVNGWLDPDTFX-UHFFFAOYSA-N 470.917 1.056 0 40 JDAB Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)no1 26192607 KEGGMKZSXZKHJC-UEXGIBASSA-N 477.587 1.634 0 40 JDAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32768607 LGGLLGMIHPPNBV-YSESTWPTSA-N 459.506 1.850 0 40 JDAB O=C(CN1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1ccc(OC(F)(F)F)cc1 35338783 MCQBQVYLNJWUQD-UHFFFAOYSA-N 497.474 1.533 0 40 JDAB COc1ccc(C(=O)CSc2nc(CC(=O)N3CCN(S(C)(=O)=O)CC3)cs2)cc1 38488079 MAMPCKRERJZVDJ-UHFFFAOYSA-N 469.610 1.773 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc(=O)n(CC)c3)CC2=O)cc1 40146292 ISFJCXKPYSELOB-INIZCTEOSA-N 460.556 1.890 0 40 JDAB O=C(NS(=O)(=O)N1CCc2sccc2C1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 69432364 PUZYDCHUEOHROA-INIZCTEOSA-N 473.573 1.460 0 40 JDAB O=C(CCNC(=O)c1ccco1)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 96600697 KTZVMUIFNLISAT-GZTJUZNOSA-N 457.464 1.981 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(C(=O)OC)ccc21 100876213 ISLMVOWWVRXHSC-DQRAZIAOSA-N 491.547 1.654 0 40 JDAB CNC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)C1 257318934 VPZSJOXQUVQRTA-RUZDIDTESA-N 450.587 1.552 0 40 JDAB CC(=O)N1CCN(C(=O)c2cccnc2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913205 KROMDMPLUJGQKV-WXFUMESZSA-N 479.618 1.644 0 40 JDAB Cc1ccc2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 2161222 PFGHGTKBDRJXQS-DTHKZBPFSA-N 477.473 1.509 0 40 JDAB biogenic Cc1c(NC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C 3367119 TWBWGTAQEDXECW-DEOSSOPVSA-N 461.478 1.653 0 40 JDAB CN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3430289 YQOOGUASFLCAMG-UHFFFAOYSA-N 454.537 1.927 0 40 JDAB CCOC(=O)[C@@H](O[C@H]1O[C@@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1 4683261 SFCJVYCHLCQORS-ZEBPIIIJSA-N 496.465 1.000 0 40 JDAB Cc1nnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1 6528293 QPQZXHTVYCKGSQ-UHFFFAOYSA-N 498.638 1.713 0 40 JDAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1 9509780 QDZDECGFSGLRAM-UHFFFAOYSA-N 494.639 1.904 0 40 JDAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O 9666460 ZJAGEKIQBVERJE-SBUREZEXSA-N 455.536 1.785 0 40 JDAB O=C1CN(S(=O)(=O)c2cc(Cl)ccc2OCC(=O)N2CCOCC2)c2ccccc2N1 12360072 KGFJTESHEKHSRK-UHFFFAOYSA-N 465.915 1.725 0 40 JDAB COCCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 12597635 KWODXJSKZONGBR-QGZVFWFLSA-N 450.586 1.899 0 40 JDAB CC(C)CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CC1 12847618 PXPBNHDNTDKVKP-UHFFFAOYSA-N 451.589 1.801 0 40 JDAB O=C(Cn1cnc2cc(F)ccc2c1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12872234 FDIMHDKJUHNGOQ-FQEVSTJZSA-N 452.442 1.046 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 12880345 SOWBFGVSBBAIEM-DNVCBOLYSA-N 459.524 1.817 0 40 JDAB COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13039722 PTBXYAXODKUQDB-UHFFFAOYSA-N 462.524 1.768 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13129432 IVDUWLDQXNGSGQ-RTBURBONSA-N 489.550 1.294 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)cc1C 17187456 UUTSYUKTBJDOQV-BGYRXZFFSA-N 459.568 1.478 0 40 JDAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20032831 HXLXWIHTZXMOCI-UHFFFAOYSA-N 469.585 1.191 0 40 JDAB Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc21 20991646 KAWCJUNMYBDBMN-UHFFFAOYSA-N 497.577 1.765 0 40 JDAB C[C@H](NC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)c1ccc2c(c1)OCCO2 21338261 IBPFYQANGMKIGC-NPGVVQFXSA-N 459.499 1.679 0 40 JDAB COCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1 22227867 CDHMEFHJXQMKFS-GOSISDBHSA-N 475.640 1.868 0 40 JDAB COc1ccc([C@H](CNC(=O)c2ccccc2CN2C(=O)CNC2=O)N2CCOCC2)cc1OC 25443354 BBCQPOVIGNADHH-FQEVSTJZSA-N 482.537 1.559 0 40 JDAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1C 32901566 OGSLOOFVFRYXPX-UHFFFAOYSA-N 467.569 1.947 0 40 JDAB O=C(CCCCN1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCCOCC1 39988497 WKVDPEYWHCKBEW-UHFFFAOYSA-N 492.569 1.378 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)N[C@H](C(=O)N(C)C)C(C)C)CC2)cc1 40151607 YGGZVLQACAJLPJ-IBGZPJMESA-N 467.592 1.210 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CC(=O)C(C)(C)C)n(C)c1=O 56966692 SSZZVQWRFHIVSI-UHFFFAOYSA-N 470.549 1.510 0 40 JDAB COc1ccc(CC(=O)Nc2ccc3nc[nH]c(=O)c3c2)cc1S(=O)(=O)N1CCOCC1 58066859 HLHCQEMCZOYDBH-UHFFFAOYSA-N 458.496 1.134 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)N2CCN(Cn3nc(/C=C/c4ccccc4)[nH]c3=S)CC2)C1 62595200 NFSMISUYPXSTQH-DKRLNXSXSA-N 483.641 1.203 0 40 JDAB O=C(NCCN1CCOCC1)[C@@H]1C[C@@]2(CO1)CN(C(=O)c1ccc(F)cc1)c1ccccc12 96143973 WURAKAULSFSEHZ-DHLKQENFSA-N 453.514 1.961 0 40 JDAB COc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)C(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1 102510177 SMVOXEOTWUBRAU-RWTIZBJXSA-N 462.502 1.990 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222603280 XXFSPNOERSXQKM-HNNXBMFYSA-N 481.546 1.772 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(CN2CCOCC2)c1 224728464 BHQDPLSKGWYMSD-UHFFFAOYSA-N 489.594 1.478 0 40 JDAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 604419665 OXXAPIRPDUXNMF-QHCPKHFHSA-N 467.441 1.970 0 40 JDAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CO)C(=O)O)C3=O 1775963739 BDJOBHCJAFRCME-DYJSWFLCSA-N 489.565 1.671 0 40 JDAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1 1363431 UIVKIKLMPHNJRN-MRXNPFEDSA-N 457.618 1.787 0 40 JDAB C[C@@]1(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1(Cl)Cl 2623769 YZPNRXXDUXUTBA-INIZCTEOSA-N 451.328 1.773 0 40 JDAB CCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC 4887692 YCMCIJGOJJFDEN-NELNZIEFSA-N 467.504 1.565 0 40 JDAB CC(C)[C@H](OC(=O)[C@@H](C)NC(=O)[C@@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)O 5957033 IPICFSFUAKDZEI-KBXIAJHMSA-N 460.524 1.625 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H]2SC1 8715740 JGOLWJTXUMFBMK-IAQYHMDHSA-N 496.851 1.165 0 40 JDAB CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1=NS(=O)(=O)c2ccccc21 9319877 GIPCMTCCVLXMQE-UHFFFAOYSA-N 491.576 1.963 0 40 JDAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 9431666 YZJZDWCCMUDAMZ-UHFFFAOYSA-N 458.949 1.960 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1 9441210 RHMVDMHKECNXKF-UHFFFAOYSA-N 461.478 1.838 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2)C[C@@H](C)O1 9544273 ITGYOPOKVYSYJY-HZPDHXFCSA-N 481.596 1.987 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1 9985032 RYRDINSRDGKHCK-UHFFFAOYSA-N 458.496 1.119 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccc(F)cc1)c1ccco1 12374410 GHZXZHXVSGMOPT-HXUWFJFHSA-N 489.481 1.526 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1 13502973 KEQPUKHXGFMCGC-IBGZPJMESA-N 463.531 1.741 0 40 JDAB C[C@@H](CCc1ccccc1)NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21 20887603 XMJRPIJJRVYJMH-KRWDZBQOSA-N 473.555 1.018 0 40 JDAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 23079993 PGKOGDFVHKUSIW-JOCHJYFZSA-N 490.969 1.640 0 40 JDAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CN5CCC4CC5)C3=O)CC2)cc1 32916198 ZIYPYVDXFSDIHU-XMMPIXPASA-N 489.642 1.264 0 40 JDAB Cc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C)CC1 222557450 HGMRNCQYAVFAJK-UHFFFAOYSA-N 494.639 1.331 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)s1 222960925 NVRIIVJVEZDPNW-GFCCVEGCSA-N 458.543 1.277 0 40 JDAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1(c2ccccc2)CCOCC1 224496591 OHWBPHDFUJDVPC-UHFFFAOYSA-N 474.579 1.951 0 40 JDAB CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCCC[C@H]1C1CCN(CC(=O)N2CCCC2)CC1 257279101 OFAJSQCUYQHYLM-NRFANRHFSA-N 489.661 1.219 0 40 JDAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(N)C(=O)[C@@H]54)[C@H]23)ccc1O 257372924 ZBGVOWQPHBZBJO-NBPKWFRTSA-N 459.549 1.888 0 40 JDAB COC(=O)[C@H](OCCOCC(=O)OCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 263583514 FPBBCKSAMLDLMD-QFIPXVFZSA-N 474.462 1.591 0 40 JDAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 408636172 VXPAUFSDLWIPQU-UHFFFAOYSA-N 473.595 1.739 0 40 JDAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409195913 SLRSLNAEQKDILN-XSFVSMFZSA-N 480.546 1.936 0 40 JDAB O=C(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)C1CCOCC1 514288391 CEDWHQVOIDHKLX-SLFFLAALSA-N 457.493 1.499 0 40 JDAB biogenic,in-vitro O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)N[C@H]1CN2CCC1CC2 2049252040 CDVMKLNTMRENTL-MSOLQXFVSA-N 462.506 1.861 0 40 JDAB COc1cc2c(=O)c(-c3ccc(OC(=O)COCCO)cc3)coc2cc1OC(=O)COCCO 2060989275 IJJQZTICLOFALC-UHFFFAOYSA-N 488.445 1.297 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CN2CC=C(c3ccccc3)CC2)c(=O)[nH]c1=O 3290839 DKDSJNKWHJMBQP-UHFFFAOYSA-N 455.559 1.688 0 40 JDAB CCc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)s1 6198389 LANLXMMIFWODAR-UHFFFAOYSA-N 471.568 1.627 0 40 JDAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)OCC)CC3)ccc12 6529852 DMIMJLSBGBBFPJ-MRXNPFEDSA-N 459.499 1.633 0 40 JDAB Cc1nc(SCC(=O)Nc2sccc2C(N)=O)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8719418 QPQJEAPPDIBYTN-UHFFFAOYSA-N 462.557 1.346 0 40 JDAB CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1 8824861 LVDOGQCNAIHLAS-UHFFFAOYSA-N 468.285 1.818 0 40 JDAB O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9097278 LVXIPLPKLZISKF-UHFFFAOYSA-N 479.530 1.701 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 9144655 YFCFHXDFDRRNDP-DEOSSOPVSA-N 484.578 1.463 0 40 JDAB CS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)ccc21 9155961 CMLMPQKPWPDGNO-JOCHJYFZSA-N 455.492 1.421 0 40 JDAB O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 9216197 AAJNUQCUXATYLI-PMACEKPBSA-N 468.510 1.415 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCOCC1 9526115 FNKPCHAEGOGKSR-UHFFFAOYSA-N 483.568 1.364 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9577639 OXDXAUHYRPQFJA-HXUWFJFHSA-N 463.531 1.612 0 40 JDAB COC(=O)Cn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713452 UJNBCZFWGWNHFA-UHFFFAOYSA-N 489.488 1.996 0 40 JDAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9833864 GNSAQPHIGCJYGX-YLJYHZDGSA-N 472.567 1.589 0 40 JDAB COc1ccc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 9882373 MFOOLJBHUJREAV-KUHUBIRLSA-N 455.558 1.109 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2nc(-c3cccs3)no2)c1 12516568 TZTFEZKOOYOTJY-UHFFFAOYSA-N 452.514 1.810 0 40 JDAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 12601360 NNEAUYQMXXCLJK-JOCHJYFZSA-N 491.585 1.958 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 12639123 NPRMVVSLWMPYNY-UHFFFAOYSA-N 451.570 1.094 0 40 JDAB CCOc1ccc(-c2nnc(S)n2CC(=O)NCc2ccc(CS(=O)(=O)NC)cc2)cc1 12844965 KKAFEADQHRFKBE-UHFFFAOYSA-N 475.596 1.998 0 40 JDAB CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)c1 13009243 FCZZUNAYPYZEBC-UHFFFAOYSA-N 458.544 1.971 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C2=O 13015051 LGUAQGGMRLNREY-UHFFFAOYSA-N 477.587 1.683 0 40 JDAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13509171 QGABRQPGBBNHRX-YKSBVNFPSA-N 481.553 1.951 0 40 JDAB COc1cccc(CCNS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)c1 13725054 QWYKISKRTMRHRR-UHFFFAOYSA-N 482.580 1.927 0 40 JDAB CC(=O)c1ccc(N2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c(F)c1 15039860 APOJPAVGBKYWJA-UHFFFAOYSA-N 462.547 1.157 0 40 JDAB CSCC[C@@H]1NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)C1=O 15912038 XRRYNWWMTUUKML-KRWDZBQOSA-N 468.601 1.863 0 40 JDAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16013139 VSKSPZHWNJAIFH-KANGHSEISA-N 456.861 1.275 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)C(=O)c2cc3c(cc21)OCCO3 16875430 FSHFUIHOHSQNLS-HNNXBMFYSA-N 474.539 1.250 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)Nc1ccsc1 20465388 XSDJXQYSEUXKCX-FUMNGEBKSA-N 450.536 1.320 0 40 JDAB biogenic,in-vitro COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)c1 22609707 VFHQISJCTWXIAO-QFIPXVFZSA-N 495.580 1.182 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)[C@H]1CCS(=O)(=O)C1 24923531 LCAQRPZXUZJCSK-STQMWFEESA-N 475.614 1.594 0 40 JDAB O=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 25068047 PIYNICDFUCCJIX-KRWDZBQOSA-N 468.649 1.027 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCCN(S(C)(=O)=O)CC3)cc2)cc1 25575042 MMEYZHAKYYXBDY-UHFFFAOYSA-N 495.623 1.693 0 40 JDAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(F)cc3)CC2)c1 32788978 IKPXEIAFFFXUDH-CYBMUJFWSA-N 456.517 1.974 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@@H](O)CO[C@H](C)c2ccccc2)cc1 32933034 KVJMSXUOUNYIDE-OXQOHEQNSA-N 463.556 1.520 0 40 JDAB COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1 33939881 NCQXYHKCRDLWGY-IPPNUHETSA-N 479.508 1.878 0 40 JDAB CN1[C@@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(S(C)(=O)=O)cc1 35442484 UPORGDRKNWLDEO-FJIJXJHWSA-N 484.622 1.882 0 40 JDAB biogenic,in-vitro CNS(=O)(=O)c1ccc(NC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)cc1 40017825 IXAUYINKHNQUKQ-UHFFFAOYSA-N 460.512 1.741 0 40 JDAB Cn1cc(C(=O)NCc2ccccn2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400575 ZSQJTJQICDRMFM-UHFFFAOYSA-N 474.974 1.909 0 40 JDAB Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCO)CC1 57120893 OLJICTSSOHNPTO-UHFFFAOYSA-N 460.966 1.100 0 40 JDAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1=O 67217821 VTAWSWHUEYNGQW-UHFFFAOYSA-N 498.586 1.529 0 40 JDAB CNC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)ccc1OC 223598031 RROWFKVXQCUIQR-UHFFFAOYSA-N 476.511 1.943 0 40 JDAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 408605563 NAKJRMQVXXYSQO-LBPRGKRZSA-N 452.485 1.805 0 40 JDAB COc1cc2nc(C)n(CCN3C(=O)[C@@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)c(=O)c2cc1OC 524729374 QPTQDKBBRWYXDR-ZYYUNJBMSA-N 492.532 1.948 0 40 JDAB biogenic CC(C)NC(=O)c1nnc(N2CCO[C@@H]([C@H]3CCCO3)C2)n1Cc1ccc(S(C)(=O)=O)cc1 1509696756 PWGGQILZNQSYHM-RTBURBONSA-N 477.587 1.252 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)C1=O 9365108 XVNCJNGQDVVQAZ-YJYMSZOUSA-N 462.557 1.720 0 40 JDAB C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9612868 SPNICQMLNQWDJZ-QRYOHXEKSA-N 463.556 1.537 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(Cl)c3c(c2)OCO3)c(=O)[nH]c1=O 9730456 KQSJYTHOKALWBE-UHFFFAOYSA-N 472.885 1.994 0 40 JDAB COc1ccc(OCC(=O)NCCS(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 10705457 ZNXIUCBZVWWDJA-UHFFFAOYSA-N 464.540 1.596 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 11442549 JLFCZJMFHAWRNU-OAHLLOKOSA-N 495.579 1.693 0 40 JDAB COc1ccc(CN2CCN(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)CC2)cc1OC 12793420 OVXZQLKRUCZTTJ-UHFFFAOYSA-N 458.559 1.945 0 40 JDAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc(OCC)cc2)c(=O)c2c1ncn2CCOC 12805208 ZSRVVEQZDVWZSI-QGZVFWFLSA-N 460.531 1.645 0 40 JDAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCn1c(=O)oc2cc(S(N)(=O)=O)ccc21 12805840 UITRTHVNQKFYBU-UHFFFAOYSA-N 455.496 1.476 0 40 JDAB CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 12869827 NKDFYOWSKOHCCO-XBDFJGOOSA-N 480.642 1.854 0 40 JDAB biogenic CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)NC(=O)NC1 12928939 FWIJCUDHBVBZTK-UHFFFAOYSA-N 451.501 1.148 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)c1 13018189 MIIDMSXCYCHGPF-UHFFFAOYSA-N 497.327 1.665 0 40 JDAB COCCCN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13038048 UOORSFLMZXFYJO-UHFFFAOYSA-N 477.565 1.595 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCCc1ccccc1 13503321 GOPMZWBNOKOEDA-FQEVSTJZSA-N 459.568 1.331 0 40 JDAB Cc1cnc(C(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cn1 13565385 NILGESXEHXEIBA-UHFFFAOYSA-N 459.572 1.452 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 14795787 SRXJHKZQAMAMOJ-HNNXBMFYSA-N 455.533 1.190 0 40 JDAB COCCN(C(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 15940637 FQGSCSGVYIADNR-HXUWFJFHSA-N 499.351 1.274 0 40 JDAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 19353162 WCRAUSORTQJNIW-HNNXBMFYSA-N 471.605 1.844 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)N1CCNC1=O 21601598 UTTXIMHITNXTEG-OAHLLOKOSA-N 457.508 1.531 0 40 JDAB COc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22409261 QBBKNBLOCRLEQR-UHFFFAOYSA-N 486.960 1.750 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cnc4c(c3)c(C)nn4C)cc2)CC1 24033045 BPUDDPDLPCTKAC-UHFFFAOYSA-N 456.528 1.382 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)cc1 24716306 CPZYRBFLGGQYRL-UHFFFAOYSA-N 495.623 1.895 0 40 JDAB C[C@H]1CN(C(=O)c2ccccc2NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)C[C@@H](C)O1 26546643 LKCDSVBFEPVMDP-KDURUIRLSA-N 476.533 1.946 0 40 JDAB CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C 32850940 VCBPNYFMFDUVDC-OAHLLOKOSA-N 460.556 1.581 0 40 JDAB O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ncccn4)CC3)c[nH]c2c1 36359073 KBFRBHBOGLDBFA-HXUWFJFHSA-N 452.471 1.709 0 40 JDAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 40160108 UWAVTKFSELTCNV-UHFFFAOYSA-N 486.369 1.952 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)CC1 48984773 NZFBUMAAJUFCQY-UHFFFAOYSA-N 499.596 1.608 0 40 JDAB CC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 58451769 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CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cccc(Cl)c2)CCCCOC[C@H](O)[C@@H]1O 643584239 YPDVZCXPZZYEBU-ACRUOGEOSA-N 456.967 1.568 0 40 JDAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2 3006893 CHFNRBCQMCDDAZ-UHFFFAOYSA-N 479.580 1.796 0 40 JDAB CC(C)CN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3340646 ZWFSKGWPZSSYDF-UHFFFAOYSA-N 472.575 1.532 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3418625 GDLDCVIFWZDEJW-OAQYLSRUSA-N 493.607 1.423 0 40 JDAB COCCN(CCOC)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)OC)cc2)C1 9090418 VPESCCDKKLVSPP-INIZCTEOSA-N 457.549 1.387 0 40 JDAB CN(CC(=O)N1CCCC1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9203363 DZURLEYQKVTALN-UHFFFAOYSA-N 459.524 1.953 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 9391572 XSASCHWXTZSBSE-IYBDPMFKSA-N 495.605 1.459 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1 9403171 RNBTVQRBJFESEI-UHFFFAOYSA-N 478.914 1.633 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9463397 MEMZODCKMGCRRP-UHFFFAOYSA-N 466.535 1.303 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 9500934 AYQSMYINHAOSSO-UHFFFAOYSA-N 497.595 1.284 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2Cc1ccccc1 9546153 JWAGJWMFRZSBQC-UHFFFAOYSA-N 451.458 1.832 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1 9562989 AJBRNUPSRNAITR-UHFFFAOYSA-N 474.992 1.891 0 40 JDAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCNC1=NS(=O)(=O)c2ccccc21 9684338 PIAHGMTYWICFRL-UHFFFAOYSA-N 454.430 1.630 0 40 JDAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1cccc(OC)c1OC)CC2 10705382 QCQKSHFYCRRRDJ-UHFFFAOYSA-N 464.540 1.839 0 40 JDAB CN(C)c1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1 11030800 KPSHEEZWNCHVDD-UHFFFAOYSA-N 470.526 1.065 0 40 JDAB CCOC(=O)[C@H]1ON(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C[C@H]1C(=O)OCC 12437299 WMTMXUWRLUWLAX-ACJLOTCBSA-N 450.419 1.721 0 40 JDAB CCn1c(SCC(=O)N2CCOC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12550527 UALSSANWHMYSJE-UHFFFAOYSA-N 454.530 1.148 0 40 JDAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)[C@@H](c1ccccc1)N1CCOCC1 12601517 APEFEMDXWIWUBL-XXBNENTESA-N 492.667 1.633 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12793441 VXKZFPHIDQVDEN-GOSISDBHSA-N 455.602 1.309 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2-c2ccccc2C)c(N)n(Cc2ccccc2)c1=O 13117685 PZSAUQZXELXNAV-UHFFFAOYSA-N 477.550 1.920 0 40 JDAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 13120845 GYKNCAHDTWYAKB-UHFFFAOYSA-N 479.928 1.816 0 40 JDAB O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)nc1)N1CCCC1 13131130 DQGMZVNWJPEFDK-UHFFFAOYSA-N 472.539 1.655 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)C1=O 14114743 UBNZHNIWKDQMSE-HSZRJFAPSA-N 450.499 1.335 0 40 JDAB O=C1CN(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)C2(CCCCC2)C(=O)N1 14184747 SKOWDHIFKBHRHP-UHFFFAOYSA-N 484.460 1.841 0 40 JDAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968415 WQDKDQHVIDKJEX-SYSFZUQMSA-N 466.925 1.569 0 40 JDAB biogenic CC(=O)NCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)CCNC(C)=O)cc2)cc1 16043684 LDRROZPZKXIPQV-UHFFFAOYSA-N 476.507 1.383 0 40 JDAB CCCNC(=O)CN1CCN(C(=O)c2cn(CCOC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 17286153 UESJHNWGQGAAAX-UHFFFAOYSA-N 480.569 1.069 0 40 JDAB CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@@H]1C(=O)O 19626395 BHZXIKVQEXLQCR-BIZBXSGISA-N 471.510 1.929 0 40 JDAB COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)NC[C@@H]2CCCO2)c1=O 20152770 UAEABEQZKAHJKD-IBGZPJMESA-N 494.548 1.174 0 40 JDAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 24768038 QMSBKYHGDKEGBA-SFHVURJKSA-N 469.629 1.768 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 25132611 KTKOEFXAMNUUBZ-UHFFFAOYSA-N 460.512 1.951 0 40 JDAB CS(=O)(=O)N1CCC(NC(=O)N2CCC(C(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)CC1 40119582 XBBMSFXSOTZQML-UHFFFAOYSA-N 487.626 1.898 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@](C)(c3cccc(C(N)=O)c3)C1=O)CC2 65562960 RFNHNVPEONEFRF-DEOSSOPVSA-N 466.494 1.155 0 40 JDAB CCOC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204973 WPNOYXAKKYTYNX-XMMPIXPASA-N 494.523 1.910 0 40 JDAB CCC(COC(=O)CCN1C[C@@H]1C)(COC(=O)CCN1C[C@@H]1C)OC(=O)CCN1C[C@@H]1C 100050797 OEOQTSUNXODXQL-DANUXYJRSA-N 453.580 1.047 0 40 JDAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1CCc1ccccc1 102988062 YLAKFQLXEQRXLH-FQEVSTJZSA-N 485.562 1.134 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2Cl)n(C(C)C)c1=S 104195402 AWTOOBSHBPSCSV-RXABAKJHSA-N 486.978 1.344 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223529183 AMPHRNLWRNNLJC-MRXNPFEDSA-N 461.540 1.735 0 40 JDAB COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1OC 224714696 HKQXZFYGSVPLDO-UHFFFAOYSA-N 477.583 1.618 0 40 JDAB O=C(C[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCOCC1 257301038 RWRZAOAUACRVCC-RXVVDRJESA-N 465.978 1.517 0 40 JDAB CN(Cc1ccc(OCCn2cccn2)cc1)C[C@]1(O)CCN(c2cc(N(C)C)ncn2)C1 585271139 RLVGAEZNUSEGOX-XMMPIXPASA-N 451.575 1.891 0 40 JDAB Cc1nn(C)cc1CCC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585283039 AUJBRDPFTYEMIB-RUZDIDTESA-N 488.560 1.726 0 40 JDAB O=S(=O)(N1CCOCC1)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 618256534 JKABOSAWEUWWRH-UHFFFAOYSA-N 497.971 1.917 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2cccc(F)c2C)CCCCOC[C@H](O)[C@@H]1O 643584754 JEOGXAUUGMDMFR-FIXSFTCYSA-N 483.581 1.160 0 40 JDAB COc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(OC)c4OC)sc3nc2=O)cc1OC 1450155 HYBLVDWMNMKBHK-UNOMPAQXSA-N 467.503 1.684 0 40 JDAB CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCC)C(=O)O 5707232 KLJJMVYASUMVTJ-DLBZAZTESA-N 466.487 1.537 0 40 JDAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc3c(c2)OCCO3)no1 8677138 GOWMCPDXPOYNCN-KRWDZBQOSA-N 472.498 1.801 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)ccc1Cl 8684418 RLTATMKHXNFCPX-FZKQIMNGSA-N 475.976 1.526 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=O)C4CCCCC4)CC3)n2Cc2ccccc2)n(C)c1=O 8775422 GDLXMDHJYFAFNN-UHFFFAOYSA-N 464.570 1.711 0 40 JDAB COc1ccc(NC(=O)CN2CCC[C@H]2c2cccn2C)cc1S(=O)(=O)N1CCOCC1 9050112 XWQYWXUQTYNYMJ-IBGZPJMESA-N 462.572 1.830 0 40 JDAB COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1 9318948 LHDLRALOBZYUCJ-AVRDEDQJSA-N 466.582 1.625 0 40 JDAB biogenic CCOC(=O)C1CCN(C(=O)CCNC(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)CC1 9435726 RJWVIQLLMAVFPA-UHFFFAOYSA-N 471.510 1.672 0 40 JDAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccco1 9478659 IHZFYPLNQNNAEC-JOCHJYFZSA-N 497.573 1.958 0 40 JDAB COc1ccc(-n2nnnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 9507710 IMQOKFDYPGELRG-UHFFFAOYSA-N 478.556 1.661 0 40 JDAB COc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3cccc(F)c3)c2=O)cc1OC 9517776 XQLTXJPUSIQTCQ-UHFFFAOYSA-N 452.446 1.492 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 9531635 AIUGEFDZPDUUBM-MWTRTKDXSA-N 487.534 1.843 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NCc3ccco3)c2)C[C@@H](C)O1 9630571 ALFDVMPCKLAPNZ-HUUCEWRRSA-N 479.511 1.260 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9631858 FCFVMDSCGTXAPQ-UHFFFAOYSA-N 453.542 1.210 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9783666 XERYTFOAVPZEPR-UHFFFAOYSA-N 487.534 1.679 0 40 JDAB Cc1csc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc(=O)n12 12676544 SAQWKPSBUOIQEM-UHFFFAOYSA-N 476.580 1.732 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cn3nc(C)c4ccccc4c3=O)CC2)c1 12764730 HAYRZAXOATYCED-UHFFFAOYSA-N 458.540 1.686 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13117579 GBVPVVWYCJLBIX-UHFFFAOYSA-N 474.992 1.489 0 40 JDAB Cc1c(NC(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c(=O)n(-c2ccccc2)n1C 13148264 RLFNNLXISIFFRV-SJORKVTESA-N 466.494 1.996 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCCN1CCCC1)c1ccc(I)cc1 13668542 SULZAHGVAFQDIK-UHFFFAOYSA-N 465.357 1.659 0 40 JDAB NC(=O)CN1CCC(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 14240158 XKDADIOCMLSUCF-UHFFFAOYSA-N 477.414 1.460 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)[C@@H]2CC(=O)N(c3ccc(CC)cc3)C2)c(=O)[nH]c1=O 14624361 ULXOXYKDHJZMNB-QGZVFWFLSA-N 471.558 1.514 0 40 JDAB COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1 20465316 GIRHGSJYGXEJTL-FWEDZOCSSA-N 463.453 1.307 0 40 JDAB biogenic,in-vitro CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)ccc21 23298383 GOZUWUKULBPYGY-QGZVFWFLSA-N 463.556 1.553 0 40 JDAB CCN(C(=O)COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 23483727 SYEZAAAXBWVPEA-MJGOQNOKSA-N 486.612 1.117 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 25405344 GOZFPTUTMBTWKO-QFIPXVFZSA-N 482.537 1.043 0 40 JDAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 32841804 CJFHVFSCVQPEOK-UHFFFAOYSA-N 498.602 1.486 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4cccc(OC)c4)c(=O)c3s2)C1 33141258 KROLQFNPDHPKEQ-INIZCTEOSA-N 484.582 1.531 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1OC 139086595 QLUVFBCFNUOQOL-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 223627849 ICZXOPRZOZWTJS-MRVPVSSYSA-N 466.513 1.875 0 40 JDAB Cc1nn(C)c(C)c1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257213962 CJWCAKNTMWPBIO-VWLOTQADSA-N 473.593 1.990 0 40 JDAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)N3CCN(c4ccccc4F)CC3)CCN2C(C)=O)c1 257279308 OGADPQIOJLYUNT-DEOSSOPVSA-N 481.572 1.739 0 40 JDAB COCC(=O)N1CCN(CC2(O)CCCCCC2)C[C@@](O)(COc2cccc(F)c2F)C1 585288137 XHIPLJDVYRQHPW-QHCPKHFHSA-N 456.530 1.951 0 40 JDAB O=C1C[C@@H](Cn2cc(Cn3ccn(-c4ccccc4)c(=O)c3=O)nn2)CN1Cc1ccccc1 2087113976 BXDCIODITBUNMA-HXUWFJFHSA-N 456.506 1.688 0 40 JDAB O=C(Cn1nc(O)c2ccccc2c1=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 2658789 PMQLEMJUQROYSR-SFQUDFHCSA-N 450.476 1.955 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)C[C@@H](C)O1 3203323 ILEUEIXVCJROOY-ZIAGYGMSSA-N 453.542 1.384 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)n1 6547381 QRJXUOJPYQFMJI-UHFFFAOYSA-N 464.529 1.972 0 40 JDAB COCCN(C(=O)/C=C/c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9634066 BITWGPVFTMWZKZ-CSKARUKUSA-N 478.505 1.631 0 40 JDAB CCN(C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1)[C@@H]1CCS(=O)(=O)C1 9671742 NROBQDBJPNOFOE-CQSZACIVSA-N 476.646 1.954 0 40 JDAB C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9883709 JVVFOQRRQUTUHY-WDEREUQCSA-N 450.546 1.081 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 12140511 HJIYSDGSXHPVMC-IBGZPJMESA-N 465.959 1.818 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)cc2)cc1 12541709 YKNZYALHCNDEQP-UHFFFAOYSA-N 484.578 1.726 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1 13513485 FYNSFCIEKQYPLN-UHFFFAOYSA-N 499.572 1.551 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12 13637619 YILABTKCNWKZMJ-UHFFFAOYSA-N 486.506 1.048 0 40 JDAB COc1ccc(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1OC 13691123 DIVVVTLNBNRJAO-UHFFFAOYSA-N 468.553 1.885 0 40 JDAB O=C(CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCN(CC(=O)N2CCCCCC2)CC1 14066932 SYWUYHCZBFDDIJ-UHFFFAOYSA-N 476.643 1.391 0 40 JDAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)NCc1ccc2c(c1)OCO2 17170271 KOUNLZIDNNQRSB-UHFFFAOYSA-N 462.437 1.791 0 40 JDAB COCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 19940533 HRCKCAGXKUUKDI-UHFFFAOYSA-N 476.599 1.345 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc2n1CCCN1CCOCC1 22409210 XGANYBNYXFGURW-UHFFFAOYSA-N 470.961 1.882 0 40 JDAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)C2=O 23881811 IDAHQIWYPJIWOT-FATZIPQQSA-N 476.505 1.560 0 40 JDAB CC[C@@H]1C[C@H](C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@H](OC)[C@H]12 26742947 STQIXRRUFSZYLF-ZQZSHKJZSA-N 477.609 1.941 0 40 JDAB COc1ccc(CN2CCN(CCC(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)cc1F 28887098 FMYLZYLMJUGOLZ-UHFFFAOYSA-N 450.536 1.628 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1 32946449 BLLQQLMKOWFJIF-UHFFFAOYSA-N 459.524 1.933 0 40 JDAB Cc1ccc(-c2cc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325557 JPFRKGNJGQYJBX-SJORKVTESA-N 451.570 1.477 0 40 JDAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 35279038 ALYCGGOXIWLTHG-FQEVSTJZSA-N 492.598 1.979 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)N1CCO[C@@H](C)C1 40024249 JOCVXMONFBZPRH-GUYCJALGSA-N 477.377 1.543 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(CN3CCC[C@H](C(N)=O)C3)cc1)C2=O 58427340 KAFPOWARYRQOOT-YLNUKYHNSA-N 455.559 1.823 0 40 JDAB COc1ccccc1N1CCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 59846578 OMZPDYCJCHQSJB-IBGZPJMESA-N 488.610 1.865 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222615207 YLDFHNBLIQVAAX-HNNXBMFYSA-N 479.530 1.526 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(N3CCCC3=O)c2)cc1OC 225838006 IHVMNILNNUQMMD-UHFFFAOYSA-N 461.540 1.768 0 40 JDAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1 408611413 WYVPVLHSHSTTSB-UHFFFAOYSA-N 475.951 1.040 0 40 JDAB Cc1ccc(CN2[C@@H]3CS(=O)(=O)C[C@H]3N(Cc3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 575420687 JCCFGNGGVWBTPJ-YCAMKHIRSA-N 474.648 1.952 0 40 JDAB CCn1cncc1CN1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1 643912715 AJRGUFATKYJMIF-WXFUMESZSA-N 468.639 1.517 0 40 JDAB CN1C(=O)c2ccccc2OCCCCC[C@H]2[C@@H]1CCCN2C(=O)CN1C(=O)COCC1=O 1848354537 IVFGLWZEKNONJN-OALUTQOASA-N 457.527 1.456 0 40 JDAB CC1(C)Cc2cccc(OCC(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2O1 2660391 MIEDWNLWUQQYAJ-UHFFFAOYSA-N 462.524 1.328 0 40 JDAB CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 3882064 XGMPVBXKDAHORN-SDSWFCOSSA-N 478.513 1.762 0 40 JDAB CC(=O)N[C@H]1[C@H](Sc2nc3ccccc3n2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8765297 WXJIHLODHFIABC-ONUIULTDSA-N 493.538 1.322 0 40 JDAB biogenic O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N1CCN(C(=O)c2cccs2)CC1 9056457 WOMFMEAXNKWHAW-OAQYLSRUSA-N 458.565 1.878 0 40 JDAB Cc1ccc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(C)c1 9127911 GMHIREKCZXECRD-UHFFFAOYSA-N 486.617 1.951 0 40 JDAB COc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1 9316241 OISJQSJMODZHSO-UHFFFAOYSA-N 487.456 1.502 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)c(C)c1 9479587 NQNPQEUTSLWGSS-UHFFFAOYSA-N 462.572 1.391 0 40 JDAB O=C(NCCc1ccco1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9576305 SYQDCMIZJGVOEK-KRWDZBQOSA-N 455.920 1.145 0 40 JDAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 9580717 DSQFMYMEUPHUQG-UHFFFAOYSA-N 478.502 1.599 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)n(C)c1=O 9670999 ROCBJBIQGUGWAP-UHFFFAOYSA-N 493.549 1.861 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 9708518 QBIWFFMLHLNRDM-UHFFFAOYSA-N 480.564 1.660 0 40 JDAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnnn2C2CC2)cc1S(=O)(=O)N1CCOCC1 9745166 DIKANMPRUNVJAY-CYBMUJFWSA-N 452.562 1.457 0 40 JDAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc2c(c1)OCO2 10931991 YZILIHCLNHNZIV-AWEZNQCLSA-N 494.497 1.437 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11859889 SQBVBQXRQDPFLU-AFDCHOCNSA-N 478.454 1.171 0 40 JDAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 11867048 RPCOITVKNIIBGJ-IVCQMTBJSA-N 454.523 1.930 0 40 JDAB biogenic Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(I)cc2)n(C)c1=O 12544505 DDUVWDLMYRYTSI-UHFFFAOYSA-N 467.267 1.457 0 40 JDAB C[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12803931 LAOMKRNSXPFNIZ-HNNXBMFYSA-N 475.523 1.623 0 40 JDAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 12898114 OMJHSMDUHVWYER-UHFFFAOYSA-N 471.988 1.760 0 40 JDAB O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1ccc(OC(F)F)cc1 12985822 HWBFKNSQCHGAAC-UHFFFAOYSA-N 483.453 1.121 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C 13128267 TYABJRIZDGOECI-UHFFFAOYSA-N 481.600 1.843 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 13541298 NIYWENHKSUWDEC-YWTZNMIMSA-N 469.925 1.958 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)cc1 14241492 KFCGJLNJRQPVOW-KRWDZBQOSA-N 477.608 1.852 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O 14245657 JXSREQCWOBDRFB-JOCHJYFZSA-N 490.513 1.285 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)C1(CC(=O)NC(C)(C)C)CCCC1)C2=O 14702542 JDYMUVMJVYWCET-UHFFFAOYSA-N 464.563 1.927 0 40 JDAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969097 RMSPDMFROXPINE-QLBZUPSYSA-N 466.925 1.569 0 40 JDAB biogenic O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 16685449 GYAXRBLAKTZMBV-WIYYLYMNSA-N 480.546 1.851 0 40 JDAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)sc(C(N)=O)c1C 16802475 DOICPPNNWPFACK-UHFFFAOYSA-N 475.552 1.996 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1C 20032165 QRZLKFPBWGPZQE-UHFFFAOYSA-N 495.623 1.758 0 40 JDAB O=C(CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)Nc1ccc(F)cc1F 21390760 WCYFMTVXBQFCJW-UHFFFAOYSA-N 481.525 1.141 0 40 JDAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1 24527821 RSBKCDYBQUXTFR-ATIYNZHBSA-N 494.523 1.578 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)NC(C)C 26112234 IICHJYAGGVPKIO-UHFFFAOYSA-N 497.595 1.655 0 40 JDAB CCOC(=O)c1c(NC(=O)Cn2nnn(-c3ccccc3)c2=O)sc(C(=O)N(C)C)c1C 29745249 WAUCJGRPJSMQED-UHFFFAOYSA-N 458.500 1.316 0 40 JDAB Cc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1C 29990352 DJWKLERSCGJTOL-NRFANRHFSA-N 494.577 1.882 0 40 JDAB CCOC(=O)C1=C(CN2CCN(CC(=O)N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(C)o1 32754855 QBZJAALDXZJJRW-QFIPXVFZSA-N 473.574 1.389 0 40 JDAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)CC3)c(=S)[nH]2)cc1 32809691 GBGGLMGMGJPLTK-IRXDYDNUSA-N 466.633 1.845 0 40 JDAB C/C=C/C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)no2)CC1 36351128 VODYRGUSFMGWLY-ONEGZZNKSA-N 459.572 1.955 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1 40161096 OJSNAQFLDJWFEX-UHFFFAOYSA-N 483.587 1.644 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCC(=O)N1CCN(c2ccccn2)CC1 62640150 SMPWBOOUQRGGNB-UHFFFAOYSA-N 499.637 1.484 0 40 JDAB Cn1nc(N2CCC(C(=O)NCCOc3ccc4nnc(-c5ccccc5)n4n3)CC2)ccc1=O 90592530 DURSKSVDDHAVGY-UHFFFAOYSA-N 474.525 1.297 0 40 JDAB Cn1c(=O)c2cc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)cnc2n(C)c1=O 105294172 OLVGGGVZQPVNGS-RUZDIDTESA-N 486.488 1.191 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)s1 223144022 JZKNFGHOKXCXAT-UHFFFAOYSA-N 450.951 1.861 0 40 JDAB O=C(C[C@H]1CN(C(=O)CCn2ccccc2=O)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257212100 CBYVCMBLXROULG-UGKGYDQZSA-N 471.529 1.923 0 40 JDAB CS(=O)(=O)c1ccc(CN2C(=O)C[C@H]3[C@@H]2CCN3Cc2ccnc(N3CCOCC3)c2)cc1 585108912 CYHRENPQSNHHTH-VXKWHMMOSA-N 470.595 1.697 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3CCS(=O)(=O)C3)[C@@H]21 604418814 HEMHDOWLWILVHE-RCDICMHDSA-N 499.545 1.370 0 40 JDAB CCC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 1505840699 RRLJJOSICVXDEM-XNBWIAOKSA-N 480.466 1.741 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 922608 QYAMHSJDYVDCKE-INIZCTEOSA-N 452.554 1.932 0 40 JDAB CCOC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 2633661 PDOLZCDEGGZASW-UHFFFAOYSA-N 464.452 1.688 0 40 JDAB COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccc(OC)cc3)c(=O)n1C2 3841342 HLSAYMVYKHRNNF-JKSUJKDBSA-N 461.540 1.640 0 40 JDAB biogenic,in-vitro CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)ccc21 9314347 IBXDKKRWUYVQLN-DEOSSOPVSA-N 499.545 1.820 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@]3(CCOc4ccccc43)C1=O)CC2 9712580 AHLUVLYOXGNGFL-DEOSSOPVSA-N 451.479 1.818 0 40 JDAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O 9713136 LKJDVHJIMCGBPN-UHFFFAOYSA-N 469.498 1.726 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C(=O)NC4CC4)c3)c2c1 10855322 ZBNPEOCZRCDXLL-UHFFFAOYSA-N 486.554 1.421 0 40 JDAB CCN(C(=O)COC(=O)c1ccccc1NC(=O)CSc1nccn1C)[C@@H]1CCS(=O)(=O)C1 11391931 CQHHYCYUWQAUDB-OAHLLOKOSA-N 494.595 1.343 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](NC(=O)OC2CCCCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 12364529 ARWUCSPNSYGWNY-VYJAJWGXSA-N 473.475 1.128 0 40 JDAB biogenic,in-vitro O=C(CCCOc1ccc(F)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 12792408 ZHZWSNCKNHGPFX-UHFFFAOYSA-N 492.573 1.749 0 40 JDAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)C1=O 12863648 NIGRIWAJQXXSQC-DVECYGJZSA-N 485.562 1.751 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 15959137 BMDTUJQSZRATGT-DOGKRZLPSA-N 482.924 1.453 0 40 JDAB biogenic Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010105 LFVQUYLHZNMUQF-NRGSMNHXSA-N 464.497 1.629 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nc(C)cs2)cc1 17144046 KXVSTYNHJDWDHN-UHFFFAOYSA-N 485.551 1.739 0 40 JDAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 24051165 QIHLBPITZMXUAG-UHFFFAOYSA-N 453.542 1.698 0 40 JDAB O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 26250129 LMTYIIYPAFEOPA-UHFFFAOYSA-N 458.584 1.933 0 40 JDAB O=C(NNC(=O)[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 26692490 HPJRUDHIBAHJDE-HSZRJFAPSA-N 499.589 1.954 0 40 JDAB CCCn1c(N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)nc2c(C)nn(C)c2c1=O 28557087 WSKRRWGIWGFUIG-UHFFFAOYSA-N 490.586 1.377 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(Cc3cc(Cl)c4c(c3)OCCCO4)CC2)cc1C(N)=O 28812026 BKNQDOFTWWXRDC-UHFFFAOYSA-N 468.963 1.445 0 40 JDAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 32781178 ZWYMKWHYZFDQGB-GOSISDBHSA-N 466.991 1.586 0 40 JDAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)n21 32933387 HKWIAXMJDCBERV-UHFFFAOYSA-N 467.507 1.687 0 40 JDAB CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Br)ccc23)CC1 36364880 ZLYZKQOOSMJOJJ-LJQANCHMSA-N 481.347 1.320 0 40 JDAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 62630622 LVTJLDCLMKTHAG-HNNXBMFYSA-N 473.530 1.073 0 40 JDAB C[C@]12N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(N)=O 95101245 NHUKYKGRNVDCFL-KHMPZYMRSA-N 457.458 1.773 0 40 JDAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)OCc3nnnn3-c3ccc(S(C)(=O)=O)cc3)c2C)n1 95954528 CJKUGMXODSXPNK-UHFFFAOYSA-N 496.553 1.561 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 102932220 UEFFJHHITQNUFE-IYBDPMFKSA-N 465.503 1.126 0 40 JDAB CCN(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(F)cc1 226060050 SOSMXHCTERFHNQ-UHFFFAOYSA-N 497.614 1.980 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccccc1 408621834 PGMCKGLFBVOSPQ-GOSISDBHSA-N 460.556 1.847 0 40 JDAB COC(=O)C[C@@H](c1oc(CN2CCN(C=O)CC2)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O 524729464 VALMXCSVKDOZMH-QGZVFWFLSA-N 498.488 1.429 0 40 JDAB biogenic CC[C@@H](N)C(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3 2037829045 GAEHLIZPSSXJTQ-KIHHCIJBSA-N 496.652 1.931 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)CC1 920969 ICGHSJNHNFNKBH-UHFFFAOYSA-N 481.596 1.847 0 40 JDAB O=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3255004 NJUBXFLPOVLYDV-UHFFFAOYSA-N 464.887 1.280 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NC(=O)NCc3ccccc3)nc(C(C)(C)C)nc2n(C)c1=O 3301060 HIOIOLHIEQCCMJ-UHFFFAOYSA-N 470.555 1.443 0 40 JDAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCn1nnc2ccccc2c1=O 9202975 UATHCQKFLKGWBI-UHFFFAOYSA-N 456.402 1.680 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 9216723 MEBAUVLMDDLFKC-RDPSFJRHSA-N 469.563 1.978 0 40 JDAB NC(=O)c1nn(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)c2ccccc12 9669782 HSXFOORXMBITQU-UHFFFAOYSA-N 483.550 1.699 0 40 JDAB O=C(CN1C(=O)COc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9818299 ADOATROATDJKGZ-UHFFFAOYSA-N 487.534 1.106 0 40 JDAB CC(C)Oc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 13072991 DDEDEZKGTAUDQJ-UHFFFAOYSA-N 451.570 1.798 0 40 JDAB COc1ccc(OC)c(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c1 13724374 HZXYHOKTDMONTM-GFCCVEGCSA-N 470.525 1.826 0 40 JDAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCO)CC(=O)N32)cc(OC)c1OC 16042224 VAFCLTDIPCEVOM-WZONZLPQSA-N 465.506 1.871 0 40 JDAB biogenic C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077271 PMJZLYORRJACBI-CYBMUJFWSA-N 456.553 1.995 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccccc1 19899529 ZITHJOUPPHLFMP-FGZHOGPDSA-N 464.522 1.939 0 40 JDAB CCOc1cc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)cc(OCC)c1OCC 21838840 JIVJLPGOYDTVIA-UHFFFAOYSA-N 458.533 1.143 0 40 JDAB CC(C)(C)c1cc(NC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)n([C@@H]2CCS(=O)(=O)C2)n1 23073459 HDVXQXQKHKNLIO-WBVHZDCISA-N 490.561 1.738 0 40 JDAB O=S(=O)(c1ccc(N2CCN(C[C@H](O)c3ccc(F)cc3)CC2)nc1)N1CCOCC1 25306720 WYZDPNXXCOELFR-FQEVSTJZSA-N 450.536 1.097 0 40 JDAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)N1CCN(S(C)(=O)=O)CC1)CC2 35335111 UVGAIGVVGNNTNF-XMMPIXPASA-N 473.595 1.755 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NCc1ccc2c(c1)OCO2 35354870 IGXVXKBZZUSKAD-UHFFFAOYSA-N 496.383 1.801 0 40 JDAB O=C(NC1CC1)[C@H]1CCCN(C(=O)c2cccc(C(=O)N3CCC[C@@H](C(=O)NC4CC4)C3)n2)C1 58166556 ZDTBIZZSCLXQSS-CALCHBBNSA-N 467.570 1.343 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(O)cc1 100922293 NZXXEJJDQVYQIM-VQUWHCFCSA-N 458.517 1.700 0 40 JDAB NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)cc1 112297971 KDOKTYRVSKWESB-ZNFPLGDCSA-N 475.504 1.338 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OC)c(OC)c2OC)cc1OC 223370202 LKUBKKVXOIAYRW-UHFFFAOYSA-N 468.528 1.667 0 40 JDAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1=O 643555677 ALNLBLUTNICSLA-RUZDIDTESA-N 459.587 1.570 0 40 JDAB COc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)C4=COCCO4)CC3)c2c1 1615605042 IYEIJEOHRJCLLN-UHFFFAOYSA-N 495.458 1.700 0 40 JDAB CCOC(=O)C1(NC(=O)C2(NC(=O)CN3C(=O)c4ccccc4C3=O)CCCC2)CCCC1 1719083 JFOSKEDMDSBCOY-UHFFFAOYSA-N 455.511 1.704 0 40 JDAB CCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 3300371 DUURXJCIYHPWQI-QGZVFWFLSA-N 487.530 1.881 0 40 JDAB O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 8908562 URKISAKLESWHGC-LBPRGKRZSA-N 465.532 1.620 0 40 JDAB CN(C(=O)COc1cccc2c1OC(C)(C)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9125136 BKDGATVXPVLYES-UHFFFAOYSA-N 450.495 1.922 0 40 JDAB CC(=O)c1cc2c(cc1NCC(=O)c1c(N)n(Cc3ccccc3)c(=O)n(C)c1=O)OCO2 9349552 HRVAOXLXDPONMY-UHFFFAOYSA-N 450.451 1.404 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)NCc2ccc(C(=O)OC)cc2)C1=O 9465870 XUUBGQGLCCSGNV-XMMPIXPASA-N 467.478 1.490 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)cc1 9576419 HMDGHXUBRRWHBU-HXUWFJFHSA-N 463.531 1.346 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCC2)cc1OC 9577120 ATSQLGWWTFBRDH-IBGZPJMESA-N 469.560 1.006 0 40 JDAB NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)C1 9596573 KNPOEZZZZBXPJV-MRXNPFEDSA-N 459.524 1.986 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1 10232250 OZJBNEQKLOFYSS-SFHVURJKSA-N 466.410 1.923 0 40 JDAB O=C(CCCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N[C@H]1CCS(=O)(=O)C1 12408362 KQRXSQYSROPMEE-AWEZNQCLSA-N 452.964 1.973 0 40 JDAB CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(S(C)(=O)=O)c1 12517319 KKKGFIOODFVKAK-UHFFFAOYSA-N 476.573 1.144 0 40 JDAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 12548334 VESTZWZVUOUHMU-SFHVURJKSA-N 477.612 1.096 0 40 JDAB NC(=O)[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2O1 12596530 QAUOIWXGEKOLSZ-HSZRJFAPSA-N 498.605 1.151 0 40 JDAB Cc1sc2ncnc(N3CCC(C(=O)O[C@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)c2c1C 12757160 KBWJFADQXQQULN-CJNGLKHVSA-N 480.612 1.760 0 40 JDAB Cc1cc(=O)nc2sc(N3CCN(C(=O)CNC(=O)c4ccccc4Br)CC3)nn12 12900995 KLWOIEJGAGRRIF-UHFFFAOYSA-N 491.371 1.301 0 40 JDAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1 14092946 YDVTYRHZLFXRPE-MJGOQNOKSA-N 453.992 1.524 0 40 JDAB C[C@H](NC(=O)CNC(=O)CNS(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1 14113697 YGSFZLHCDIJHJU-AWEZNQCLSA-N 468.373 1.862 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 14181174 SMOUMKYOODXHMH-UHFFFAOYSA-N 479.562 1.995 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)NC(=O)N[C@H]1C 16051022 QVLHWMOIWBJTCC-NSHDSACASA-N 493.460 1.436 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)CC1 22275954 SEWUNIUXOVFGKQ-UHFFFAOYSA-N 486.664 1.011 0 40 JDAB COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccccc3)CC2)cc1C 36594940 SSHMVOIRVAWTSZ-JTHBVZDNSA-N 478.636 1.761 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)COC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1 40051767 LDCMCCAWGMZVFR-UHFFFAOYSA-N 494.879 1.805 0 40 JDAB CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@@H]2C[C@@H](O)CN23)cc1 225389397 RBTWKRCHXIMKPZ-YADHBBJMSA-N 482.968 1.857 0 40 JDAB biogenic,in-vitro Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 226043180 HRVMSLHDJAERPN-UHFFFAOYSA-N 475.592 1.863 0 40 JDAB CCc1cc2c(NCCCC(=O)N3CCOC[C@]4(Cc5c(N)nc(N)nc5O4)C3)ncnc2s1 257264749 LVWXHSHZXKSDKB-QFIPXVFZSA-N 484.586 1.633 0 40 JDAB COC(=O)C[C@@H](c1cc2ccccc2nc1O)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524730569 NMWOZMFDXBFVRY-KRWDZBQOSA-N 467.478 1.568 0 40 JDAB biogenic CCc1nc(C)c(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)[nH]1 643912918 CTYMAQIDRPWTHV-VDKIKQQVSA-N 482.666 1.895 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN2CC(=O)Nc3cc(-c4cnn(C)c4)ccc3OC[C@@H]2C1 1772594569 LXWKWUYKMJEZOB-SFHVURJKSA-N 486.554 1.398 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccccc4)CO[C@H]23)cc1 4259718 RWLKNUJPBJTQRU-VNTMZGSJSA-N 486.510 1.110 0 40 JDAB biogenic,in-vitro C/C=C/c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1 8818493 ITTIPPGAZMQUQE-UVGHLNGVSA-N 493.509 1.763 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1 9492490 CIOUVWDNABQHAX-OAQYLSRUSA-N 457.552 1.719 0 40 JDAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)N1CCN(c3ccccc3)CC1)c(=O)n2C 9571700 NUVYPPCKLQGFKH-UHFFFAOYSA-N 451.527 1.405 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCC2=CCCCC2)cc1OC 9577164 JRTQFVWYJCRFOH-OAQYLSRUSA-N 495.598 1.564 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9577174 PERBNKNCNUUHSO-SFHVURJKSA-N 469.922 1.649 0 40 JDAB Cc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9584076 FGOUTKDOPHNMKC-UHFFFAOYSA-N 450.517 1.401 0 40 JDAB CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 11452078 JLRYLAJPKAKRLW-UHFFFAOYSA-N 471.626 1.938 0 40 JDAB COc1cccc(CNC(=O)Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)c1 13592596 UIQCUKIABDJAJC-UHFFFAOYSA-N 484.578 1.952 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1C 14245052 HGNINBIPEZMCQL-HNNXBMFYSA-N 466.560 1.991 0 40 JDAB Cc1c(NC(=O)COc2ccccc2C(=O)N2CCOCC2)c(=O)n(-c2ccccc2)n1C 15922250 ACTZDKFVDYODPD-UHFFFAOYSA-N 450.495 1.974 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C[C@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)cc2)CC1 16044994 CQHGDMVPONFQQL-WOJBJXKFSA-N 484.640 1.916 0 40 JDAB Cc1c(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C 20811242 YZAQHUQALXKBPU-UHFFFAOYSA-N 480.544 1.818 0 40 JDAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1C 22385766 LIGIHTRZFDFDAN-INIZCTEOSA-N 452.559 1.634 0 40 JDAB COc1ccc([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 22795273 XTNGWZUWARGXGB-HXUWFJFHSA-N 454.527 1.145 0 40 JDAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 23731433 ACDDEMBLUMQTJL-UHFFFAOYSA-N 460.556 1.173 0 40 JDAB CNS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccc(C)cc2)N2CCOCC2)cc1 40156752 ICZFVJAVWGZIQY-FQEVSTJZSA-N 453.586 1.255 0 40 JDAB COc1ccc(C(=O)N2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)cc1S(=O)(=O)N(C)C 40158521 UYTJJXKJMZDLSK-UHFFFAOYSA-N 482.647 1.502 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1cccc2nsnc12 79192493 BFAOFFHNGGTNDR-UHFFFAOYSA-N 460.468 1.286 0 40 JDAB CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@](C)(O)C3 100062449 CBBMPSOESPMWIC-GETSMOGTSA-N 468.631 1.965 0 40 JDAB biogenic,in-vitro CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222378622 AYFNZHAFFGMQHT-MRXNPFEDSA-N 461.540 1.653 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCO)cc1 222714984 OIRQSRUONCPNSS-SFHVURJKSA-N 461.584 1.443 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCCO)cc1 222944808 MEEYJOZTXFDWEI-SFHVURJKSA-N 491.610 1.452 0 40 JDAB CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)O 256011939 XTQNFOCBPUXJCS-PNBKFKSVSA-N 472.608 1.977 0 40 JDAB O=C(CN1C(=O)N/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccccc1F 409248159 GKKOBWRIDSWGAR-MOSHPQCFSA-N 482.468 1.595 0 40 JDAB COC(=O)C1=C(OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)=C(OC(=N)C(Cl)(Cl)Cl)O1 1560403761 RJKKEWXZSCJDIG-VIFPVBQESA-N 474.633 1.992 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)C[C@@H](C)O1 1466137 UNVOMBNCEWWMTG-HUUCEWRRSA-N 457.508 1.719 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Br)c(C(F)(F)F)nn3C)[C@@H]2SC1 2785568 GXHGACBSIKLFMM-INWYIAFRSA-N 469.239 1.574 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc1 4222822 ITDQPMYRDAEHEW-MTQWCTHYSA-N 461.496 1.707 0 40 JDAB biogenic,in-vitro CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O 9539424 ZTFBPAVRVGBTCS-MRXNPFEDSA-N 472.951 1.266 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCC2)cc1OC 9577116 ATSQLGWWTFBRDH-LJQANCHMSA-N 469.560 1.006 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)N1CCN(c2ccccc2)CC1 9961598 RBQGIOWAGKGQMS-UHFFFAOYSA-N 456.524 1.007 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 12467428 NQRWJJDVIREUOK-QGZVFWFLSA-N 457.512 1.876 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H]2CCCN(c3cnccn3)C2)c(=O)[nH]c1=O 12897953 AHQAQIVYYUNLDL-SFHVURJKSA-N 479.541 1.005 0 40 JDAB NC(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc(C(N)=O)c1 13134123 PRBFAJDKHUUTRA-UHFFFAOYSA-N 452.492 1.615 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)cc1Cl 13567131 CVFJMZSIJPIWIJ-INIZCTEOSA-N 459.996 1.588 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969840 VQIGJHAAHPGWTC-IYCJUYGXSA-N 460.534 1.478 0 40 JDAB biogenic NC(=O)COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 17908934 HBXVPSTZURMOOX-UHFFFAOYSA-N 487.456 1.596 0 40 JDAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCOCC2)cc1 19556010 ZXJKRVQAKBFUJC-HSZRJFAPSA-N 490.520 1.764 0 40 JDAB COc1cccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)C2=O)c1 25425443 YHIXCGQEMBWENF-IBGZPJMESA-N 487.534 1.105 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2)cc1 34859900 RKDHWXVEKFQEQB-QFIPXVFZSA-N 459.568 1.318 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)cc1 35252416 ZNDDGVQOCIMTFE-SFQUDFHCSA-N 460.537 1.798 0 40 JDAB CCOC(CNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)OCC 56945301 CNJAOFRXCMGOAA-FQEVSTJZSA-N 458.559 1.774 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)NCc4ccc(OC)c(OC)c4)c(=O)c3s2)CC1 67225972 ZWCMUSRNRPPTDK-UHFFFAOYSA-N 472.571 1.329 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 222667685 FFHCUNAMUQDJHW-UHFFFAOYSA-N 469.585 1.951 0 40 JDAB CCOC(=O)C1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1 223205815 LPHXZYDZVSEIIC-UHFFFAOYSA-N 468.572 1.450 0 40 JDAB CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)NCCOc1ccccc1)C2 257246165 ISVHKIVYVHPKCP-ZRJLEYOISA-N 478.593 1.982 0 40 JDAB COc1cc(CN(C)C[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585273786 RTBDKFAYICAWFQ-VWLOTQADSA-N 471.602 1.660 0 40 JDAB CCCn1ccnc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc2cccc1c2 2037972600 DYROJEYUAWDHOY-WMMXXEOUSA-N 477.602 1.713 0 40 JDAB COc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 2660964 PZLSJKHDADMYCQ-QPJJXVBHSA-N 460.508 1.774 0 40 JDAB COc1ccc(N2C[C@H](C(=O)OCCN(C)C3=NS(=O)(=O)c4ccccc43)CC2=O)cc1 3583518 YZWNJIPMNOIYJJ-OAHLLOKOSA-N 457.508 1.672 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ncnc2ccccc12 5941148 ZNMXEJPZGYTVQF-UHFFFAOYSA-N 458.496 1.677 0 40 JDAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NC(N)=O)nnc12 8725859 DQHKDRKAXDQTHQ-LBPRGKRZSA-N 452.496 1.777 0 40 JDAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1 8920347 VMHUUEAWSQRMFK-FQEVSTJZSA-N 453.495 1.794 0 40 JDAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)C1 9124453 IOOSLNVOCPDPFF-AWEZNQCLSA-N 467.559 1.428 0 40 JDAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 9222823 YWADNAGFWMEDLK-UHFFFAOYSA-N 458.540 1.527 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccn3)CC2)cc1 9410985 FXEBKIQLVHOBMR-INIZCTEOSA-N 460.556 1.312 0 40 JDAB CCN(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9593345 CHDDOQBPFZEYJE-UHFFFAOYSA-N 481.509 1.525 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 9662331 YJNNDTWMGQSHRT-UHFFFAOYSA-N 479.470 1.930 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1 9764830 JSVXWUYEOUCKAP-XMMPIXPASA-N 478.530 1.963 0 40 JDAB C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OCCO2 9787430 QSTFIVCHOVSSKK-AWEZNQCLSA-N 473.507 1.847 0 40 JDAB CC(=O)Nc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13505896 ZGXCZMPZJPQBHF-IBGZPJMESA-N 471.514 1.989 0 40 JDAB CCN(C(=O)COC(=O)Cc1cccc2cccnc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14019795 LXHHSWAILQZIIN-UHFFFAOYSA-N 487.516 1.854 0 40 JDAB CC(C)CNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 14357639 ZJLMSMIIOGODRK-IYBDPMFKSA-N 453.561 1.992 0 40 JDAB Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 15733663 HKFDPIBCGYGLOO-UHFFFAOYSA-N 484.578 1.753 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969631 IBJQJMXXEBRGSG-SYSFZUQMSA-N 466.925 1.487 0 40 JDAB biogenic COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20245357 VEVRFWOWHBAAQH-UHFFFAOYSA-N 452.508 1.453 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)c2cc1OC 20763278 CZEVMOYXZRATOI-SFHVURJKSA-N 450.451 1.707 0 40 JDAB biogenic CNS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)c1 22191189 XIXXMHBALIJZOY-UHFFFAOYSA-N 453.586 1.661 0 40 JDAB O=C(CN1C(=O)CCOc2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 23133841 RZYPHAWYQNOJHG-UHFFFAOYSA-N 465.553 1.201 0 40 JDAB COCCN1C(=O)c2ccc(C(=O)Nc3c4c(c(OC)c5c3OCO5)CN(C)CC4)cc2C1=O 32123979 WJGKVGHLGJEQIK-UHFFFAOYSA-N 467.478 1.907 0 40 JDAB biogenic O=C(COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)NC[C@H]1COc2ccccc2O1 32668426 AFVSXUKRFCFMFO-HNNXBMFYSA-N 473.507 1.005 0 40 JDAB CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@@H]1OC(=O)c2ccccc21 36378558 SOROUYSPFADXSN-UENFOFCHSA-N 481.530 1.646 0 40 JDAB biogenic,in-man CCCS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)CC1 49462004 IBXWBNQNHPZWKA-UHFFFAOYSA-N 471.645 1.588 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2c(C)noc2C)cc1)C(=O)O 54361209 JCBUJPRDBPFPSE-INIZCTEOSA-N 499.523 1.638 0 40 JDAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCCCC2)CC1 67336900 SYWZSLUUXNTVPP-UHFFFAOYSA-N 461.588 1.956 0 40 JDAB C[C@@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)CCC[C@H]1C 195530428 RLWPIYAZFZZMRN-HPFXQQBRSA-N 468.572 1.999 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)s1 222902935 UBOJYJCKPSVHLX-UHFFFAOYSA-N 474.586 1.995 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225426964 VYICANOFTNWCQR-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN(C4CCOCC4)CC3)cc21 225565911 LYEADVWHWAIPMU-UHFFFAOYSA-N 478.615 1.345 0 40 JDAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3cnn(C)c3)CCO2)CC1 257212564 CDZAGUGUSPPLAD-HSZRJFAPSA-N 461.994 1.888 0 40 JDAB CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1OC 409189551 HSRBSRZRIXIQES-IZZDOVSWSA-N 460.224 1.764 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O 575426642 XRTKWAWKTUJCHX-IAGOWNOFSA-N 454.526 1.007 0 40 JDAB COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(C(=O)CC(C)(C)CC(=O)O)C3)C2)cc1 604382148 HOQJTVKZQUWOMX-GOSISDBHSA-N 459.543 1.324 0 40 JDAB biogenic,in-vitro CS(=O)(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)no2)CC1 1238071 NMCXCTJHINBCEY-INIZCTEOSA-N 470.573 1.333 0 40 JDAB CCCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1 8703896 XIWCSWBMHWVVCU-UHFFFAOYSA-N 487.625 1.387 0 40 JDAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NC(N)=O)nnc12 8725860 DQHKDRKAXDQTHQ-GFCCVEGCSA-N 452.496 1.777 0 40 JDAB COC[C@H](C)n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2ccccc2c1=O 8757163 MCLYUKFBRBBBLV-NSHDSACASA-N 457.512 1.346 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9493751 SJQBRSHEXRQYRO-XNTDXEJSSA-N 479.580 1.961 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1 9581117 QUKPEKJDOSKEPF-UHFFFAOYSA-N 488.566 1.811 0 40 JDAB COc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1S(=O)(=O)N1CCOCC1 10109538 KOZLFLOTXQYCSK-UHFFFAOYSA-N 493.626 1.971 0 40 JDAB O=S(=O)(Nc1ccccn1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1 12544832 WBXZNOBEGZWNJZ-UHFFFAOYSA-N 459.553 1.788 0 40 JDAB C[C@]1(NC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)CCS(=O)(=O)C1 12569227 ZKXICADPXZVULO-QFIPXVFZSA-N 475.954 1.558 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)n(C)c1=O 12582001 CSVCFBUXJDYHBZ-UHFFFAOYSA-N 460.494 1.045 0 40 JDAB O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13062614 YFVFGYIPTLOKAC-UHFFFAOYSA-N 474.535 1.757 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)NC(=O)Nc1ccccc1 13097961 IFOMBXFDMVGCSA-OAHLLOKOSA-N 462.528 1.865 0 40 JDAB COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)c1 13150591 WMJFKVWEUMQXFR-HXUWFJFHSA-N 481.557 1.282 0 40 JDAB CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 17028213 MQCNGVZUPDRISH-LADRWXRNSA-N 472.542 1.228 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 18152300 JKTGKTPLJCKYHI-NHCUHLMSSA-N 471.579 1.350 0 40 JDAB CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1CN(c3ccccc3F)CCN21 18182921 XEVFFFZKMXAERF-LJQANCHMSA-N 451.458 1.388 0 40 JDAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 19818667 JKCDWSQHAKAORU-KRWDZBQOSA-N 499.490 1.135 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 20519588 MAGHCENZLGOWSY-PAXILDSZSA-N 482.924 1.453 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 20638811 PGTGUZXPAJHLNN-QFIPXVFZSA-N 467.545 1.612 0 40 JDAB Cn1c(COc2ccccc2Cl)nnc1SCCCn1c(=O)c2c(ncn2C)n(C)c1=O 21376753 YBBUOOJVCOIIAA-UHFFFAOYSA-N 475.962 1.977 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 21976128 XVSWNKTXJPLORG-QFIPXVFZSA-N 475.523 1.554 0 40 JDAB COc1ccc(S(=O)(=O)NCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 22987562 XAAKLUGVSPFTBN-UHFFFAOYSA-N 481.596 1.191 0 40 JDAB COc1cccc(C(N)=O)c1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 23659170 BTMYXMXAUBOZQK-UHFFFAOYSA-N 463.512 1.141 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCN(C[C@H]4CCCO4)CC3)CC2=O)cc1 23732397 YJNPOTFIHSUYDT-PZJWPPBQSA-N 492.642 1.393 0 40 JDAB CCOc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 25662543 ZQOWAWGIIFWCNZ-LJQANCHMSA-N 492.594 1.993 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(C[C@H]4CCCO4)CC3)CC2)cc1OC 32809841 CNSNNOONJZEORL-HXUWFJFHSA-N 495.642 1.818 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC[C@H](C)c2ccccc2)cc1 32957404 HDACJZYKWIWBIU-INIZCTEOSA-N 461.540 1.729 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](NC(=S)Nc2cccc(C)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34695070 YGPIWLLWGXTPSY-XIYVOTBMSA-N 496.538 1.365 0 40 JDAB NC1=C2C(=O)Oc3cc(O)ccc3[C@@H]2[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2S1 101374711 CZVRAYMLVBDFAA-RYRKJORJSA-N 452.444 1.641 0 40 JDAB O=C1N[C@H](CCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C(=O)Nc2ccccc21 206234167 YJURVKONPOIXBF-WIYYLYMNSA-N 478.505 1.028 0 40 JDAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(I)c2)C1=O)N1CCOCC1 214671666 CKVQVWMZTJUVET-MDWZMJQESA-N 474.276 1.892 0 40 JDAB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(C)C)C(N)=O 245380435 ZDUPPWYQCQVNJD-NSHGMRRFSA-N 474.558 1.471 0 40 JDAB CC(C)S(=O)(=O)NC[C@@H](O)[C@]12CC[C@@H](N(C)C)[C@H](O)[C@](C)(C[C@@H](c3ccccc3)C1)O2 257303900 SJEWMXYFDTZYDH-NENAYYCWSA-N 454.633 1.852 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCC(=O)N1CCNC(=O)C1(C)C 257315547 VBXDRWASMHPSIC-SANMLTNESA-N 496.612 1.327 0 40 JDAB C[C@H](Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)C(=O)NC[C@H]1CCS(=O)(=O)C1 506792937 AXQWSOXGPSKKMK-WDEREUQCSA-N 493.895 1.651 0 40 JDAB COc1cc(CNC[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCCN(C)C 585272445 LCTOLBQOAGUMDR-XMMPIXPASA-N 458.607 1.613 0 40 JDAB CC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(CC(C)C)C2=O 585285594 LFLMGBNUSMDMDL-XJUOHMSHSA-N 487.597 1.955 0 40 JDAB O=C(NCCCN1CCOCC1)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643572828 JEVCUHDXIURRQA-UHFFFAOYSA-N 467.566 1.868 0 40 JDAB CC[C@@H](C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)[C@@H]1CCS(=O)(=O)C1 3429474 WGJZMOYXXUEHRK-HZPDHXFCSA-N 463.556 1.696 0 40 JDAB C[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)N1C(=O)c2ccccc2C1=O 9165713 SRBBFQWHKRGEPO-OAHLLOKOSA-N 485.518 1.638 0 40 JDAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9376913 SLYKMBJWNIHPEA-UHFFFAOYSA-N 468.583 1.696 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCCCC1 9382068 XUKRQFMRLKBPBS-UHFFFAOYSA-N 460.947 1.993 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9639057 ZQIKEDLGKKLHJW-HSZRJFAPSA-N 484.534 1.639 0 40 JDAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@]12C(=O)N(C)c1ccccc12 9708758 BJZJGVHPINADJB-RUZDIDTESA-N 458.474 1.598 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9789727 KBMGHZZWEHFLFB-LJQANCHMSA-N 494.591 1.307 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385542 XUXNOWCZBDVKAI-QGZVFWFLSA-N 470.574 1.047 0 40 JDAB O=C(CN1CCN(c2ncccn2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13126190 MRSBWDLSEPYQKX-UHFFFAOYSA-N 458.588 1.802 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccccc1OC 13561444 VPBTVWYPPQXQLE-HSZRJFAPSA-N 483.525 1.336 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(C=O)CC3)CC2)cc1 13690033 ZFUXSSUYPASJOH-UHFFFAOYSA-N 450.561 1.030 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN([C@H](C(=O)N3CCCCC3)c3ccccc3)CC2)cc1C(N)=O 14200676 MQVREYLRTVVXEA-NRFANRHFSA-N 473.599 1.184 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 14248328 FYGLNKCYLSAGBA-GJZGRUSLSA-N 487.534 1.928 0 40 JDAB O=C(COc1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 14733957 FPEYJFJNENSTHN-UHFFFAOYSA-N 462.919 1.228 0 40 JDAB CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)sc(C(N)=O)c1C 16517974 XSROZFYJWHOKAW-UHFFFAOYSA-N 494.595 1.277 0 40 JDAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 20032706 WKBQOHIDUBPNCL-UHFFFAOYSA-N 469.585 1.272 0 40 JDAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 22384260 GBQNZUCMUXHRNI-UHFFFAOYSA-N 458.540 1.650 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22810741 IVBGSMDZIROCBH-CQSZACIVSA-N 491.942 1.946 0 40 JDAB O=C(Nc1ccc2c(c1)CCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 23146980 GAYHLEWXSCNVAN-UHFFFAOYSA-N 473.551 1.731 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1 32854691 MENWBTPFZBITHH-OAHLLOKOSA-N 478.596 1.258 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)cc3C)[C@H]2SC1 33771929 VIOHAEUPVFQPIE-YYDSMBMDSA-N 476.433 1.073 0 40 JDAB CCOc1ccc(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1 102676832 UHXGPWFXJFJKPE-SLFFLAALSA-N 453.444 1.382 0 40 JDAB Cc1ccc(C)c(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)N(C)C)c1 216198908 GCAUCHVFKOZIKH-UHFFFAOYSA-N 488.610 1.989 0 40 JDAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O 224208987 HTSSZILBTCSVJM-UHFFFAOYSA-N 499.611 1.297 0 40 JDAB CN(c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1)S(C)(=O)=O 224337912 OOHSFSJBLGKDDP-UHFFFAOYSA-N 481.596 1.676 0 40 JDAB COc1cc2nc(N3CCN(C(=O)[C@@H]4CO[C@H]5CCCC[C@H]5O4)CC3)nc(N)c2cc1OC 253612181 RXUYNJOXYUSQEV-QKLQHJQFSA-N 457.531 1.604 0 40 JDAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC(=O)O 409135315 UITVSVHQFYRVCY-ONNFQVAWSA-N 493.231 1.884 0 40 JDAB N[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccccc3Cl)CCN2C1=O 594876039 AEKJOSRFHZYAOF-UIFIKXQLSA-N 452.942 1.678 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cc(COc4ccccc4F)on3)CC2)C[C@@H]1NS(C)(=O)=O 2037885154 PGQHFVAIYMPKSW-FPOVZHCZSA-N 497.545 1.457 0 40 JDAB O=C(c1cn2cc(Cl)ccc2n1)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12 2055793530 PEIBDDOPIVNXOS-SFHVURJKSA-N 484.944 1.573 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccccc1 2217390 GMOKCPGPVVFXRR-HGLWPWQMSA-N 462.527 1.550 0 40 JDAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 8893790 ZFVCXHZTYLINRK-UHFFFAOYSA-N 498.561 1.638 0 40 JDAB COc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(OC)c1OC 9125062 QXYWZFJQSZBHFA-UHFFFAOYSA-N 482.537 1.518 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9245456 QCXSPCIOTXSCLT-WMZOPIPTSA-N 469.991 1.344 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1Cl 9425422 ZDCHXSBXODOTQN-UHFFFAOYSA-N 453.904 1.860 0 40 JDAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)NC[C@H]1CCCO1 9476628 UZEGSOWRYAXHJQ-LEOMRAHMSA-N 455.552 1.322 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1N1CCOCC1)c(=O)n2Cc1ccccc1 9491224 RXRAJEPSNXNPLK-UHFFFAOYSA-N 488.548 1.903 0 40 JDAB O=C(CNc1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9609293 KGIGXUWAPQBEAF-UHFFFAOYSA-N 478.546 1.734 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 9712450 LGKSDRNZZTZIBY-KUHUBIRLSA-N 454.574 1.082 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 9764136 XZNDCXDCPJCZAB-JOCHJYFZSA-N 457.552 1.524 0 40 JDAB O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1 9882513 RIQSSVHWAMGNNR-UHFFFAOYSA-N 462.597 1.929 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1 9883362 FMRKVPJOUYKWOB-UHFFFAOYSA-N 489.575 1.729 0 40 JDAB O=C(CSc1nnnn1C[C@@H]1CCCO1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9953753 QNFZCSXSNIIIQF-SFHVURJKSA-N 493.549 1.471 0 40 JDAB COc1ccc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1S(=O)(=O)N1CCOCC1 10021964 YKTHARDIZVHILY-VMPITWQZSA-N 499.545 1.789 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12466189 DJYRJWOQLSIBBS-HZPDHXFCSA-N 495.454 1.975 0 40 JDAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(F)cc1F 12778631 YPUWUJJVTQXDRK-LBPRGKRZSA-N 454.499 1.680 0 40 JDAB COc1ccc(CC(=O)NCCCN2CCCCCC2=O)cc1S(=O)(=O)N1CCOCC1 12852325 HSNUNLKXJWFWCH-UHFFFAOYSA-N 467.588 1.168 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccnc3)CC2)cc1OC 13085478 KHYGVPFNJSNPOL-HXUWFJFHSA-N 454.527 1.567 0 40 JDAB COCCN(C(=O)COC(=O)c1ccc2ncsc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13147572 ZEAMXQBWJDMKJG-UHFFFAOYSA-N 475.527 1.221 0 40 JDAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 20032284 UUYBLDYOQFBJTN-SFHVURJKSA-N 457.618 1.539 0 40 JDAB COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 22572621 HOFVWAOTPHSAHH-UHFFFAOYSA-N 483.399 1.149 0 40 JDAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)ccc21 23324689 NRWZVEGUWXYJKV-UHFFFAOYSA-N 451.483 1.233 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3cc4c(cc3Cl)OCO4)CC2)cc1C(N)=O 25051550 NAGBUNGWGOSBOR-UHFFFAOYSA-N 468.919 1.546 0 40 JDAB CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 33937417 ZKWUHNRMXDBFIR-DXIQSLLYSA-N 481.615 1.292 0 40 JDAB Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3 36646176 WBDOKUUZAKSNQZ-UHFFFAOYSA-N 465.582 1.429 0 40 JDAB CCN(CC)C(=O)CN1CCCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1 40072664 ABVUYXIVLVRKMB-UHFFFAOYSA-N 450.605 1.415 0 40 JDAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 40160029 WWGIMQREPUUWTK-UHFFFAOYSA-N 499.574 1.823 0 40 JDAB COc1ccc(CNC(=O)C(=O)Nc2ccc(OC)c(N3CCCCS3(=O)=O)c2)cc1OC 40285236 WIFYCTQNBUHHIT-UHFFFAOYSA-N 477.539 1.897 0 40 JDAB CC(C)CN(C(=O)CN(C)Cc1cccc(C(N)=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 65586146 VVZYWFCOTCGBSB-UHFFFAOYSA-N 492.580 1.387 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 102896260 QQEQHVZUZKREIA-KDURUIRLSA-N 459.930 1.873 0 40 JDAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224994560 UMZJPYQQUNFTDM-MRXNPFEDSA-N 473.551 1.783 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245225839 SQBVBQXRQDPFLU-IFLJBQAJSA-N 478.454 1.171 0 40 JDAB CN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](/C=C\COc3ccccc3C1)C2 253399953 KEFJXYNJDKDPAG-RUKUNBKWSA-N 454.571 1.222 0 40 JDAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@H](O)[C@@H](n3ccc(O)nc3=O)CC2)CC1 257321852 WDNOUWZMQLPHDD-PMACEKPBSA-N 458.534 1.567 0 40 JDAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1C[C@@H]3C[C@H](C1)CN1C(=O)CCC[C@@H]31)C=C2 524730955 DLFVQFCNRNPCFP-UXPWSPDFSA-N 453.539 1.919 0 40 JDAB biogenic CCOc1cc(CNC[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585272142 JCBFBWCZIOFBPN-RUZDIDTESA-N 471.602 1.707 0 40 JDAB Nc1nc(C(F)(F)F)cc(=O)n1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 1402201 NZKMIIZKRJIPMK-UHFFFAOYSA-N 474.442 1.560 0 40 JDAB Cn1c(=O)c2[nH]c(N3CCN(c4cccc(OC(=O)c5cccs5)c4)CC3)nc2n(C)c1=O 1406442 JPRHNAFPZIEYBZ-UHFFFAOYSA-N 466.523 1.568 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)ncn1 1774967 KLYBPRKEFMZQNY-UHFFFAOYSA-N 467.463 1.521 0 40 JDAB CCN1C(=O)[C@H](NC(=O)C(=O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21 9184237 XJZFKJJHUVIWQG-GOSISDBHSA-N 472.343 1.717 0 40 JDAB CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1 9339737 PBVURRRHYQPZOW-SQNIBIBYSA-N 488.287 1.746 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCC(=O)N1CCc2ccccc21 9390396 DRMXKGNGBNLHJV-UHFFFAOYSA-N 460.508 1.649 0 40 JDAB COc1ccc(CCNC(=O)Cn2c(-n3nc(C)cc3C)nc3c(c2=O)CCC3)cc1OC 9520854 QPECDQBPWNQQLE-UHFFFAOYSA-N 451.527 1.911 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CCNS(=O)(=O)c3cccs3)ccc21 9711895 JLOOVGHNOODBMQ-UHFFFAOYSA-N 486.593 1.555 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)C1=O 9913056 QHEAOVNNUAYGTQ-QHCPKHFHSA-N 482.449 1.692 0 40 JDAB COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OC 10705380 AQQOJUFBHHEHRO-UHFFFAOYSA-N 464.540 1.839 0 40 JDAB C[C@H](OC(=O)[C@@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12739724 NICAYJHTPJRHLQ-YWZLYKJASA-N 488.518 1.359 0 40 JDAB C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)NC(c1ccccc1)c1ccccc1 12763287 ZPFJCEAXMIAGAA-FXAWDEMLSA-N 497.573 1.989 0 40 JDAB CC[C@H](C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 13040138 MYAYYMBEKFRBFN-RBUKOAKNSA-N 471.645 1.116 0 40 JDAB CNC(=O)NC(=O)[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1 13149039 SAJXAKBFAXJFSF-FQEVSTJZSA-N 491.522 1.256 0 40 JDAB Cn1cc(S(=O)(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O 15360698 WOITVEMZIZBBJD-UHFFFAOYSA-N 458.871 1.222 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)NC[C@@H]1CCCO1)OCO3 19940498 YNMURRJAPFNAOA-IBGZPJMESA-N 488.610 1.835 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1Cl 20006541 VWXUBDWZWYGMNS-HXUWFJFHSA-N 482.002 1.687 0 40 JDAB CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)CC1 20459927 IRKFMONTFBMXEF-UHFFFAOYSA-N 467.573 1.339 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1 22271775 PMRGAXWDDVMLRT-JOCHJYFZSA-N 461.584 1.423 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1 23865675 MZNVMRZSUUNSIO-UHFFFAOYSA-N 470.595 1.497 0 40 JDAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 32125452 IEZPCFUMYCUXIM-UHFFFAOYSA-N 478.596 1.912 0 40 JDAB CCN1CCN(c2ccc(NC(=O)CSc3nnc(CCC(N)=O)n3C3CC3)cc2)CC1 32905064 DFMWPDYURPFCDL-UHFFFAOYSA-N 457.604 1.904 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 38753141 NWVNSHWGBWXFIH-MRXNPFEDSA-N 458.606 1.318 0 40 JDAB CSCC[C@@H]1NC(=O)c2cc(NC(=O)Cn3nnc4ccccc4c3=O)ccc2NC1=O 96222000 YTBNOBDARVEITB-KRWDZBQOSA-N 452.496 1.234 0 40 JDAB biogenic O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ncccn2)CCO1)N1CCOCC1 585287088 SIGGBOKPJPINIO-QFIPXVFZSA-N 460.918 1.669 0 40 JDAB O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCC1 9402983 BRVTYFYXMOHLBK-UHFFFAOYSA-N 482.628 1.547 0 40 JDAB O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccn2)CC1 9524591 XWYPWHYWDQRTQZ-ZWKOTPCHSA-N 457.581 1.724 0 40 JDAB COc1ccc(C(=O)N2CCNC(=O)C2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9670208 LFCRROPKUYWULR-UHFFFAOYSA-N 492.985 1.432 0 40 JDAB C[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 10239756 PRAHCWRBHWVJMD-HNNXBMFYSA-N 476.507 1.663 0 40 JDAB COc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10793238 AYDUYVJPGNGPDA-UHFFFAOYSA-N 482.942 1.843 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccc(C)cc1)N(C)C 11904188 PUXAFPOZFKTIIE-GOSISDBHSA-N 481.596 1.651 0 40 JDAB CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11906429 CWHKBMWMMILTBG-UHFFFAOYSA-N 468.509 1.739 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)Cc2ccccc2)(C(F)(F)F)C(=O)N3)cc1 12389016 WKXAHTQWEAWNIP-NRFANRHFSA-N 474.395 1.603 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCN1C(=O)CN(C)C1=O 13112950 ICEBBHOWFJRXQB-UHFFFAOYSA-N 466.560 1.873 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(CCOc2ccccc2)CC1 13113308 NXLCZPRVRTWLRJ-UHFFFAOYSA-N 459.568 1.544 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 13148120 QQLJRWNDBSADNT-QGZVFWFLSA-N 468.601 1.382 0 40 JDAB Cc1c(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(=O)n(-c2ccccc2)n1C 13148529 QZOKVZRFDZDFOS-UHFFFAOYSA-N 473.489 1.936 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1 13502974 KEQPUKHXGFMCGC-LJQANCHMSA-N 463.531 1.741 0 40 JDAB CCc1c(C)nc(NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O 13564897 QKVKXTINRFMOLF-UHFFFAOYSA-N 452.519 1.481 0 40 JDAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 13724128 VXEJUCHTNSDSON-QFIPXVFZSA-N 490.516 1.232 0 40 JDAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN([C@@H]5CCS(=O)(=O)C5)CC4)c(=O)c23)cc1 14116325 LTMZNIUCCLTHNT-GOSISDBHSA-N 486.619 1.765 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O)[C@@H]1CCS(=O)(=O)C1 14244541 LUJBYGOJOIXWLE-NVXWUHKLSA-N 478.567 1.910 0 40 JDAB CCn1c(CNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)nc2ccccc21 16695519 RRDLDDLVOOYKOH-UHFFFAOYSA-N 472.567 1.945 0 40 JDAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032464 YXOFJBMRWHUINY-INIZCTEOSA-N 483.612 1.709 0 40 JDAB COc1ccc(-c2noc(CN3CCN(Cn4nc(CCC(N)=O)n(C)c4=S)CC3)n2)cc1 22934643 YAOQZZXPXDGHNI-UHFFFAOYSA-N 472.575 1.203 0 40 JDAB CSc1cccc(N2C[C@H](C(=O)N3CCN(c4nn5c(C)cc(=O)nc5s4)CC3)CC2=O)c1 32909767 OWVPCJKHZQCJFK-OAHLLOKOSA-N 484.607 1.883 0 40 JDAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N[C@H](Cc3ccccc3)C(C)=O)CC2=O)cc1OC 32957340 HYUAZHQIXWUOGN-FGZHOGPDSA-N 496.560 1.955 0 40 JDAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 35392833 WSGVWBBLAVMNSJ-VBKZILBWSA-N 451.483 1.167 0 40 JDAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCCN5CCCC5)CC4)c3CO2)cc1 97943778 NBCNXZPIRQVELB-JOCHJYFZSA-N 466.586 1.922 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)nc(OC)n1 100864676 ILLWYXGGGZFRGY-GNTOHDJUSA-N 456.480 1.606 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)CC1 408619043 HTJBHRKWQHBHQR-UHFFFAOYSA-N 459.568 1.987 0 40 JDAB COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1OC 408621526 SLUZLKARADQMMG-UHFFFAOYSA-N 477.583 1.738 0 40 JDAB CNC(=O)c1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 643550336 CLUBEXHKCBMDCI-CYBMUJFWSA-N 463.545 1.137 0 40 JDAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3325978 ZNFKNZVAJXOYBD-UHFFFAOYSA-N 464.544 1.291 0 40 JDAB CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c(N)n(Cc2ccccc2)c1=O 3373815 XLIVLIDYFZMYOU-UHFFFAOYSA-N 467.501 1.553 0 40 JDAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1 8778007 YPUPINZQBMJBNO-GOSISDBHSA-N 451.545 1.229 0 40 JDAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9155149 OQDZRLVPLKRHKB-WBVHZDCISA-N 498.652 1.105 0 40 JDAB COc1ccc(-c2cc3ncnc(N4CCN(C(=O)C(=O)N5CCOCC5)CC4)c3s2)cc1 9515608 YZEUKXGJCKHZBL-UHFFFAOYSA-N 467.551 1.874 0 40 JDAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 9963197 TXWMOLZIYWLRGG-MRXNPFEDSA-N 455.577 1.378 0 40 JDAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 11381503 BHFCGJQXFKJZCS-AWEZNQCLSA-N 480.616 1.967 0 40 JDAB CCOC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 11768347 LQRVINCCWLVOQP-UHFFFAOYSA-N 490.534 1.546 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 12581440 OTWFEHGLEQWSGZ-HXUWFJFHSA-N 466.648 1.566 0 40 JDAB C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 12610137 VQTYSRCSVTZGLX-QFBILLFUSA-N 490.582 1.713 0 40 JDAB C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)CS2 13004319 VABQNTRTHNJYFV-MAUKXSAKSA-N 477.530 1.992 0 40 JDAB C[C@@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 13013132 RDQUQYIUZUGFDK-CQSZACIVSA-N 472.523 1.297 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1 13138892 IPOFGFMVZUDILC-PBHICJAKSA-N 494.909 1.221 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c1 14870465 OMXXCQFGLKCGPV-HNNXBMFYSA-N 476.507 1.969 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16022179 WUTDGAAKTSBXDV-YWNPBTLJSA-N 455.898 1.655 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)cc1OC 28556961 NVRYVJMPYFWNRK-UHFFFAOYSA-N 490.586 1.547 0 40 JDAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1CCN(C(=O)c2ccco2)CC1 36390264 SJMPHFGALJPBAT-UHFFFAOYSA-N 463.332 1.863 0 40 JDAB Cn1c(=O)c(C(=O)CN2CCN(c3ccccc3F)CC2)c(N)n(Cc2ccccc2)c1=O 36408716 FTOQWYBHQJVEKF-UHFFFAOYSA-N 451.502 1.322 0 40 JDAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 57730857 HDLIOUPJPJCWQH-SIGNIYTHSA-N 478.549 1.845 0 40 JDAB COc1ccc(CC(=O)N(C)[C@@H](C(N)=O)c2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1 62637542 ACFRKPFDNKYHCL-OAQYLSRUSA-N 479.530 1.083 0 40 JDAB COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]3[C@H]12 101412831 ZNLYGRBFYCVFNC-KEYYUXOJSA-N 452.444 1.871 0 40 JDAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 256001865 SNUDIPVBUUXCDG-PAPYEOQZSA-N 497.639 1.666 0 40 JDAB in-vitro CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 257276624 NUNMXPBBPLJWBP-UHFFFAOYSA-N 472.566 1.139 0 40 JDAB O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cn2nc3ccccc3n2)CCO1)N1CCOCC1 585285699 SEZJUDWRLQWAOY-RUZDIDTESA-N 497.527 1.496 0 40 JDAB CC[C@H](N=c1nn[nH]n1-c1ccccc1)C(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 591101472 NBBGBCNVKVYMIR-GGAORHGYSA-N 489.628 1.731 0 40 JDAB CC(C)CC(=O)N1CCCN(C(=O)CCn2nc(O)ccc2=O)CCNCc2ccccc21 643557780 YZHGHFMEKAQQNQ-UHFFFAOYSA-N 455.559 1.740 0 40 JDAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccncc3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242182 OTUYZKJNCZVVRK-FKBYEOEOSA-N 464.570 1.373 0 40 JDAB CCOc1cc(C(=O)O[C@H](C(=O)NC(=O)NC)c2ccccc2)ccc1OCC(=O)N1CCOCC1 9284176 VODVRICNIHVYBJ-QFIPXVFZSA-N 499.520 1.677 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)C[C@@H]1COc2ccccc2O1 9594107 IHRBPIWOZCOWQD-IEBWSBKVSA-N 475.567 1.806 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)c1 9820448 OWTQMGIUFLZPFW-UHFFFAOYSA-N 458.584 1.448 0 40 JDAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N1CCN(C(=O)c2cccs2)CC1 9877820 FQCCFGMTPYQXDP-SFHVURJKSA-N 465.535 1.677 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3[C@@H](C)CC)C2)c(=O)n(C)c1=O 10219577 LIFISYRTVQEHEK-HOTGVXAUSA-N 484.553 1.832 0 40 JDAB CN(C)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccc(Cl)cc1 11997609 MRUAFNAGSBCBAO-GOSISDBHSA-N 471.988 1.988 0 40 JDAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12227812 RVCNNHTVMGJMGT-UHFFFAOYSA-N 489.598 1.661 0 40 JDAB O=C(C[C@@H]1Sc2ccccc2NC1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12855392 ZQYQPLIMONHLJK-INIZCTEOSA-N 467.594 1.888 0 40 JDAB CC(C)C[C@@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12876713 FRPIPAYRUDMHAV-KAPFNFATSA-N 470.526 1.568 0 40 JDAB biogenic Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1C 12922014 PISMQQMJKKMNNK-UHFFFAOYSA-N 458.584 1.950 0 40 JDAB CCn1c(=O)c(=O)n(C[C@@H](O)COCc2ccccc2Cl)c2cc(S(=O)(=O)N(C)C)ccc21 12943857 QYKJRLJFIJWTOO-MRXNPFEDSA-N 495.985 1.665 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccc2c(c1)OCCO2 13134362 LHCPSADBJCGCKC-UHFFFAOYSA-N 460.552 1.770 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccc(F)cc3)CC2)cc1 13371713 KSSJMWFKBIDYFA-SFTDATJTSA-N 468.572 1.596 0 40 JDAB CCOc1cc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1OCC(=O)N1CCCCC1 14135542 KHLNHYPFIPNHGB-HXUWFJFHSA-N 493.626 1.422 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C)c1 14244332 JYLCFVZRAUXDLB-MRXNPFEDSA-N 457.556 1.807 0 40 JDAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc(OC)c1OC 15172309 DKJCWHMHGRHOFG-UHFFFAOYSA-N 477.539 1.851 0 40 JDAB CCN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2c(=O)[nH]1 15447614 UUTKQQVXBWZCCN-SFHVURJKSA-N 454.552 1.965 0 40 JDAB CC(=O)O[C@@H]1[C@@H](n2nnc3c(NC(=O)C(F)(F)F)cccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 15906816 VWRHWEAGFVUFRA-SIXLDLHFSA-N 488.375 1.256 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 16009780 OQIFGHCCGGCTNG-XQNUDUSMSA-N 452.898 1.444 0 40 JDAB CCn1c(=O)n(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc21 21973627 DQQPOHOYDZQOIR-UHFFFAOYSA-N 488.566 1.881 0 40 JDAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCC(=O)NC2CC2)c1 32895905 CMMMFIUTGNWIIN-QGZVFWFLSA-N 457.556 1.508 0 40 JDAB COc1cccc(CNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 32990831 AZIYOIHQJCHYPN-UHFFFAOYSA-N 457.508 1.488 0 40 JDAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2)cc1C(=O)N1CCOCC1 38772792 AWQSLBXZORPPGL-UHFFFAOYSA-N 456.524 1.832 0 40 JDAB CCOC(=O)C1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CCOC)CC1 55065492 LMGBCQUKDATZQO-FQEVSTJZSA-N 484.513 1.254 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1 58159713 YUQFTBSYFKHSPD-UHFFFAOYSA-N 486.617 1.595 0 40 JDAB COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 95115751 FRZXJZPCLKMHAP-AZXNSQLWSA-N 467.909 1.934 0 40 JDAB COCCOC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)sc(C(N)=O)c1C 103006306 CBKNTQPTTCQAPV-WXNNJLFXSA-N 494.566 1.772 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nnc([C@H]2COc3ccccc3O2)n1C)[C@@H]1CCS(=O)(=O)C1 105552701 XGCRAUXYAPHTGW-JJRVBVJISA-N 466.585 1.844 0 40 JDAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223485754 JDVDDIQTPNCWOQ-NRFANRHFSA-N 460.600 1.895 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4OC)C3)C2=O)cc1 225388162 YHMOPANFHIEPSO-CTNGQTDRSA-N 451.523 1.262 0 40 JDAB biogenic,in-vitro CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 225422582 LWPXZGGNWKXXLU-OAHLLOKOSA-N 481.546 1.772 0 40 JDAB S=C(NCCN1CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1 225903876 GDRJXTFRAZSMTB-UHFFFAOYSA-N 483.642 1.495 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1 226065812 KXNQKPXTVLEIMJ-UHFFFAOYSA-N 490.003 1.372 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)[C@H]1c1ccccc1 257240637 HULDMTAZTKQHBW-ONTIZHBOSA-N 497.596 1.518 0 40 JDAB CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)c2cccc(OCCN3CCOCC3)c2)[C@H]1c1ccccc1 257279240 OFRSPPAKPKQCBW-SGNDLWITSA-N 466.582 1.769 0 40 JDAB CN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257320721 VYGKFERCWOONNW-ZJOUEHCJSA-N 465.558 1.720 0 40 JDAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C1=O 409241721 UBKNCLPIHHASFS-LICLKQGHSA-N 452.467 1.653 0 40 JDAB COc1ccccc1C(=O)N1CCN2CC(=O)Nc3cc(-c4ncnn4C)ccc3OC[C@H]2C1 1772594635 SCHAWEAOIUFWKS-QGZVFWFLSA-N 462.510 1.648 0 40 JDAB CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H](Oc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4726351 ZMDAFLOBPVBFSZ-LLFXUEIYSA-N 496.465 1.080 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(F)c3)CC2)cc1 8707131 HUPDPIPCEXFGAM-UHFFFAOYSA-N 456.517 1.617 0 40 JDAB 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CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(Cl)cc1 9974855 WYEQTOCFACZKOK-KNJMJIDISA-N 457.863 1.375 0 40 JDAB O=C(c1ccc(Cn2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 11605305 ZHGJENMFDSECIO-UHFFFAOYSA-N 469.523 1.244 0 40 JDAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N3CCN(c4ncccn4)CC3)c2)C1=O 12003643 XMDYMHUFLTUCSR-UHFFFAOYSA-N 463.947 1.795 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 12140207 WJYZQMDYWAYWKQ-LJQANCHMSA-N 481.958 1.518 0 40 JDAB Cc1nn(CC(=O)N2CC(=O)Nc3ccccc32)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12769816 UEMCRSCATHHAJO-UHFFFAOYSA-N 457.512 1.899 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(=O)[nH]c1=O 12884161 YBAQZYHNFTYKLI-CQSZACIVSA-N 483.616 1.434 0 40 JDAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nc4nccc(C)n4n3)cc2)C1 12898882 ZGELNCLRHXITQL-CQSZACIVSA-N 458.500 1.259 0 40 JDAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 12974575 IYZRXAJNFRIMRE-GJZGRUSLSA-N 460.984 1.259 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 13721340 GYMLWSZKSNUYSK-UHFFFAOYSA-N 498.579 1.690 0 40 JDAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)COC(=O)CCn2nc(C)cc2C)c1C(=O)OC 14075842 FYUNMJMNHVGYKF-UHFFFAOYSA-N 495.510 1.422 0 40 JDAB C[C@@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)Nc4ccc5c(c4)OCO5)c3c2)C1 14735307 AFJUYKLLKOJLDY-CQSZACIVSA-N 473.511 1.648 0 40 JDAB CCOC(=O)[C@H]1C(c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 18996322 HLCIYRCTLAERSO-KYQOMENCSA-N 489.365 1.939 0 40 JDAB COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)N(C)C[C@H]1COc2ccccc2O1 19314989 KMXXAHMPWRBBTN-KRWDZBQOSA-N 488.562 1.997 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)c(C)c1 19961968 FPSSPGSGRPRCGF-QHCPKHFHSA-N 463.582 1.781 0 40 JDAB CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 20031297 GMKLHPSXZVSZMF-UHFFFAOYSA-N 475.976 1.323 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(CCOc3ccccc3)CC2)cc1 23817993 PXOLYDAKJSFCCG-SFHVURJKSA-N 459.568 1.779 0 40 JDAB CCOC(=O)c1cccc(OC[C@H](O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 28664685 FFOBAOOJZRZYFP-XXBNENTESA-N 470.522 1.587 0 40 JDAB COC(=O)c1nnn(C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)c1C(=O)OC 40151084 IQJOKTAEMXSMMX-AWEZNQCLSA-N 465.507 1.414 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc(C(=O)OC)c1 40390375 FNDPIKOJVVRQAP-LRDDRELGSA-N 497.508 1.786 0 40 JDAB CC[C@@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1c1c(O)n(C)c(=O)n(C)c1=O 100750992 UKLCINOAQAXOCP-RCTJAQIESA-N 464.566 1.080 0 40 JDAB COC(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c2ccccc2O1 226037050 HXYIVBKSORAVLS-LJQANCHMSA-N 464.496 1.292 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1 226075885 UXUFCUASEJEPLZ-NRFANRHFSA-N 457.552 1.769 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)C[C@@H]1n1ccc(O)nc1=O 257343452 ZTCFBJVJXDTXDJ-MBSDFSHPSA-N 467.526 1.532 0 40 JDAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 643573090 KXWXHFRKGBYXQA-MNEFBYGVSA-N 458.559 1.129 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(CC1CCOCC1)C2 1549166792 ITPXCEAKVQSTCE-HSZRJFAPSA-N 454.615 1.889 0 40 JDAB CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F 6110633 MJQPWOVXYQYSNY-QGZVFWFLSA-N 491.448 1.656 0 40 JDAB COc1cc([C@@H](C(=O)NCCC(C)C)N(CCCO)C(=O)c2snc(C(N)=O)c2N)ccc1O 6134406 ZBIWURKKVZBWCN-SFHVURJKSA-N 493.586 1.267 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)[C@H]1COc2ccccc2O1 8694097 WCJSXJCVEYXFPK-HXUWFJFHSA-N 492.506 1.038 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NN1C(=O)N[C@](C)(CCc3ccccc3)C1=O)C2=O 9056339 VPOZOUVNZBQIMD-DURYTUKUSA-N 455.515 1.462 0 40 JDAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9282821 ILNFXVDUYFYNIM-KRWDZBQOSA-N 454.527 1.827 0 40 JDAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 9335127 ZOFQMEKOERXGMA-UHFFFAOYSA-N 462.568 1.949 0 40 JDAB Cn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1[C@@H]1CCS(=O)(=O)C1 9465520 YBBQFMGZXHNGET-SJORKVTESA-N 498.652 1.025 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9576496 DLRGCSKEWJOVMI-FQEVSTJZSA-N 479.530 1.047 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9639049 ZQIKEDLGKKLHJW-QHCPKHFHSA-N 484.534 1.639 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O)[C@@H]1CCS(=O)(=O)C1 9662167 QBXYZBMOLGFNHT-XIKOKIGWSA-N 462.355 1.796 0 40 JDAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9713754 YCQSCFJJJPWNSJ-UHFFFAOYSA-N 497.581 1.926 0 40 JDAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9765466 ICQDGGBZAARZGO-IBGZPJMESA-N 485.562 1.485 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 11244558 XXNFKFRLXPPGGC-INIZCTEOSA-N 498.573 1.960 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12377842 DWFUJLNDNATWOD-LILSUDLASA-N 466.439 1.351 0 40 JDAB Cc1noc(-c2ccc(C(=O)N3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)cc2)n1 12767019 QIDAPNZEVAPOBQ-UHFFFAOYSA-N 498.565 1.423 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12787879 ZJRQDKOWYFEZGZ-QGZVFWFLSA-N 496.611 1.355 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 13042112 ZWBCFRCXFPMGPV-XMMPIXPASA-N 484.557 1.519 0 40 JDAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 13567087 RBVRUTRQSSXWHH-UHFFFAOYSA-N 459.568 1.744 0 40 JDAB COc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1S(=O)(=O)N1CCOCC1 14356859 HDZSSQDXMUSPQL-OYHNWAKOSA-N 494.570 1.155 0 40 JDAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15931598 OQWFLRCCKYEEAZ-UHFFFAOYSA-N 489.381 1.691 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(=O)[nH]c1=O 18954754 SAGAJQLNQZNHAM-UHFFFAOYSA-N 482.324 1.875 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccccc1OC 19817962 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1.826 0 40 JDAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2CCOC)CC1 57608084 UJEMHCJQGPMVIU-HXUWFJFHSA-N 454.531 1.834 0 40 JDAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 58296591 MFTZLEZSXXSRTJ-MRVPVSSYSA-N 459.830 1.415 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223797915 AUAFKCVLNNVQFJ-KRWDZBQOSA-N 464.563 1.992 0 40 JDAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224334256 XNKGNJWLBOYHHN-UHFFFAOYSA-N 457.478 1.843 0 40 JDAB CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2 253398181 GRLWHBIMUYZZLA-XZZGJBDASA-N 455.555 1.432 0 40 JDAB O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCCC4)C[C@@H]13)CC[C@@H]2O 253406060 UDHSQVCJWKTXSC-XHRGMSINSA-N 457.571 1.563 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCCn3cncn3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257228904 FVUHPCORVABIRN-UGKGYDQZSA-N 472.565 1.658 0 40 JDAB C[C@@]1(O)CN(C(=O)c2ccc(OCCN3CCCC3=O)cc2)CC[C@H]1n1cnc2c(N)ncnc21 257247889 JAZYUGXWHURPDM-HOYKHHGWSA-N 479.541 1.248 0 40 JDAB Cc1cn([C@H]2COC3(CCN(C(=O)c4ccc(OCC(=O)O)cc4)CC3)C[C@]2(C)O)c(O)nc1=O 257333888 YDNKORULHGNVCK-MBSDFSHPSA-N 487.509 1.108 0 40 JDAB CN(C)c1nc(O)cc(CN(C)[C@@H]2CCN(C(=O)CNC(=O)Nc3cccc(Cl)c3)C2)n1 622539611 IWBYYZZFEPCLKA-QGZVFWFLSA-N 461.954 1.756 0 40 JDAB O=C(NC1CCC1)N[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1c1cnc(-c2ccccc2)[nH]1 2332241767 DSPSVPFTJRXPMY-UYWIDEMCSA-N 453.543 1.620 0 40 JDAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nnc1C1CC1 8862531 JPWPOGAFHOPWFK-UHFFFAOYSA-N 493.611 1.479 0 40 JDAB Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9183690 UVSVSUJUFGGSAR-RBUKOAKNSA-N 475.563 1.946 0 40 JDAB O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9730161 YTKLDVZQRAYBCU-UHFFFAOYSA-N 482.562 1.915 0 40 JDAB CCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9737843 NNABXYCHDFQKIR-UHFFFAOYSA-N 497.577 1.618 0 40 JDAB COCCN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 10023226 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481.572 1.920 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)c1 20032127 RMRZBFRQMCVITK-INIZCTEOSA-N 497.595 1.068 0 40 JDAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1CN1CCOCC1 21557912 UCIHMIIJJXYVQJ-UHFFFAOYSA-N 460.552 1.770 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(-n2cccn2)cc1 21796491 USZRZXGOPSKPGO-UHFFFAOYSA-N 497.577 1.982 0 40 JDAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2 29339896 TYRBWIRTWLQIFY-UHFFFAOYSA-N 472.523 1.364 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 30064508 IRYBPGWXGBXZGQ-INIZCTEOSA-N 483.637 1.988 0 40 JDAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCNC(C)=O)CC1 32675972 CJAPZCJXBPFJCD-UHFFFAOYSA-N 465.620 1.468 0 40 JDAB O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 35048352 JXIKYYSIYCILNG-HBWRTXEVSA-N 472.277 1.715 0 40 JDAB world COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 36370486 KGMUNARCVVHKRP-UHFFFAOYSA-N 481.340 1.073 0 40 JDAB CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)cc1 39985900 OBGGUQIULURDLB-UHFFFAOYSA-N 464.496 1.918 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67285901 SZEOAVDBMNKHPA-HXUWFJFHSA-N 476.530 1.649 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 105380891 CPBSHRHZWWGOEB-ZSEJYJIQSA-N 463.490 1.279 0 40 JDAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(OC)c(OC)c2)C1 138581239 GKVJLPGPNPWHIR-QGZVFWFLSA-N 469.494 1.941 0 40 JDAB COCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NC(C)C)[C@@H](/C=C\COc3ccccc3C1)C2 253400892 MDFGFZMKYRCHBL-LQVMRVBZSA-N 457.571 1.990 0 40 JDAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408666112 SIPCSNONVJECHO-LRGYGIHKSA-N 454.479 1.932 0 40 JDAB CC(C)c1nccn1CC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2 643566535 RRSSGLKUKNVCDI-LEWJYISDSA-N 484.597 1.479 0 40 JDAB COc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1S(=O)(=O)NC1CC1 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MAAVCGBLQGKBSI-UHFFFAOYSA-N 455.558 1.690 0 40 JDAB Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)NCc2ccccc2Br)c1=O 67226401 WDQDPFNGYZMGDV-UHFFFAOYSA-N 478.372 1.836 0 40 JDAB CCOc1ccc(CCN2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OCC 100113092 BDECXTDXCJTSGB-HXUWFJFHSA-N 489.594 1.634 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@H](C)O)CC1 100772061 LIGPOFQPSUGLLW-BQULAQKPSA-N 471.595 1.799 0 40 JDAB COc1ccc(NC(=O)NC[C@H]2O[C@@H]3C[C@@H](CC(=O)N4CCC(F)(F)C4)O[C@@H]3[C@@H]2O)cc1 225519437 YMXHZUBWQQHFTO-SGFSRKTBSA-N 455.458 1.360 0 40 JDAB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2Cl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245228913 ITXRUQLLGKIPMF-PWIGDYEPSA-N 485.873 1.153 0 40 JDAB CNC(=O)[C@@H]1CN(C(=O)[C@@]2(Cc3ccccc3)CN(C)CCO2)CCN1Cc1ccccc1 257276994 NWAGJCPVGRXHKY-JYFHCDHNSA-N 450.583 1.389 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 408658372 RESOQRQOIQRSLE-HNNXBMFYSA-N 485.493 1.778 0 40 JDAB CC(C)CC(=O)N1CCN(C(=O)/C=C/c2cccs2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643586455 DPFNONHCGWJGBQ-RZWMLGTFSA-N 468.616 1.358 0 40 JDAB O=C1CS[C@H](c2ccc(Cl)cc2)N1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 1099739 RNNMKOXXFQUIAX-QGZVFWFLSA-N 477.978 1.799 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1 4411436 UTFUZWYACOSFML-JOCHJYFZSA-N 477.569 1.454 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1 8736145 HRAPZTACYIRRGY-HXUWFJFHSA-N 457.552 1.742 0 40 JDAB CCOc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1S(=O)(=O)N1CCOCC1 8848047 VPMUIRUAKMSPKR-UHFFFAOYSA-N 494.595 1.871 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c(=O)[nH]c1=O 9245054 WSLVNFGAQFIQMS-UHFFFAOYSA-N 492.602 1.046 0 40 JDAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1 9339739 PBVURRRHYQPZOW-KURKYZTESA-N 488.287 1.746 0 40 JDAB Cc1nnc(SCCCn2c(N3C[C@@H](C)O[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1 9518750 XVYQPMPTZIDDAW-GHMZBOCLSA-N 451.578 1.379 0 40 JDAB 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COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C)CC3)c(=O)[nH]c2cc1OC 20080692 NSWUQIAORXBNQE-NRFANRHFSA-N 453.547 1.984 0 40 JDAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1 23461481 ZIGKXXMWNHUWNK-SFHVURJKSA-N 483.598 1.572 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)n2C 23873068 ZTCABEGHLQLNNA-UHFFFAOYSA-N 474.587 1.038 0 40 JDAB CCCn1c(=O)c2sccc2n2c(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12 35478653 VIOWFYQLNZDPJV-UHFFFAOYSA-N 488.595 1.455 0 40 JDAB CC1=NC(=O)C2=C[C@@H](CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)C=CC2=N1 83433997 UMFCLPYUJVAIQU-WFASDCNBSA-N 458.496 1.744 0 40 JDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 100771691 LSNUOLLEUCBRTQ-UIBIWLFHSA-N 485.578 1.893 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC[C@H]3CCCO3)CC2)cc1 101466186 RCFLQXKVMGVMHX-CEXWTWQISA-N 451.589 1.491 0 40 JDAB CCn1cc([C@H]2C[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C)S(=O)(=O)N2)c(C)n1 208531240 DIZCJOXOIIBDIW-MSOLQXFVSA-N 465.576 1.167 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1C(=O)CCC1=O 222909661 QDMBSJSFHLPQME-UHFFFAOYSA-N 493.563 1.044 0 40 JDAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccccc1F 225126803 USFRZBVQTCMFGF-UHFFFAOYSA-N 463.531 1.660 0 40 JDAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CN[C@H](CCC(=O)O)C(=O)O)c2ccc(F)cc2)cc1 257173694 VFTVKUBKNKQPRD-IEBWSBKVSA-N 468.503 1.598 0 40 JDAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)CNS(C)(=O)=O)C[C@@H](Oc3ccccc3F)[C@@H]2O)CC1 257271965 NAMWOHZGOSMQIH-IVOMFYJKSA-N 485.622 1.498 0 40 JDAB CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 503939755 WXJIHLODHFIABC-TXVWBRJLSA-N 493.538 1.322 0 40 JDAB biogenic COc1c2c(c(CNC(=O)Cn3nc(C)c4ccccc4c3=O)c3c1OCO3)CCN(C)C2 524730094 VUQYYTVTALWBDW-UHFFFAOYSA-N 450.495 1.747 0 40 JDAB biogenic CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 2483490 SLCJVPIYPBYTLE-DEOSSOPVSA-N 472.494 1.823 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4c(C)nn(C)c4C)[C@@H]3SC2)s1 2782829 JCJSGYYIOAZHCK-LRDDRELGSA-N 480.597 1.341 0 40 JDAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 3213791 NWGARMKSHONGDK-UHFFFAOYSA-N 456.528 1.861 0 40 JDAB Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2Cl)n(C)c1=O 4102989 DTQISDGZEVNQKF-UHFFFAOYSA-N 456.890 1.570 0 40 JDAB Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4cccc(N5CCOCC5)c4)CO[C@H]23)cc1 4147773 BTEDIVJGVGEZER-MYDTUXCISA-N 492.536 1.748 0 40 JDAB biogenic,in-vitro COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)c1cccs1 4277826 PXGNEMTVZGINIY-RBUKOAKNSA-N 473.551 1.330 0 40 JDAB biogenic,in-vitro COc1cc2c(cc1OC)[C@H](O)[C@](O)(CO)[C@H](C(=O)O)[C@H]2c1cc(OC)c(OC)c(OC)c1 4720831 XUCBEPRXAGBDCB-YDWJEQILSA-N 464.467 1.333 0 40 JDAB biogenic Cn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1[C@@H]1COc2ccccc2O1 8725022 PDOFYFWXFITSJX-HNNXBMFYSA-N 469.527 1.257 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9096882 UIDNMHZYHWYGKT-DHZHZOJOSA-N 479.580 1.610 0 40 JDAB COC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031426 SRZKEJYWPHYRLA-CYBMUJFWSA-N 455.485 1.825 0 40 JDAB CC(C)CN(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12869588 ZQVIGKUOUNEIGJ-QMHKHESXSA-N 471.583 1.610 0 40 JDAB O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 12907149 GOPLXLVMIUBGJZ-UHFFFAOYSA-N 485.566 1.105 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)Cn3nc(C)c(Cl)c3C)[C@@H]2SC1 13138972 GLWRNZFZGQSOCS-GJCBIIGPSA-N 470.935 1.091 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccncc3)C(C)C)CC2)cc1 13592982 YTLBQAZDILZWAL-QFIPXVFZSA-N 488.610 1.948 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(N2CCCC2=O)cc1 14168204 MAPKFWWCBJSMDA-KRWDZBQOSA-N 477.564 1.531 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 15623931 LZZQOTXVPMFNHJ-PXNSSMCTSA-N 466.581 1.957 0 40 JDAB CCOc1ccc(OCCNC(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1 15752919 MLRMMDRTQCVVBW-HNNXBMFYSA-N 475.523 1.251 0 40 JDAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 19317230 ZWJNYFYCAOEWNR-OAHLLOKOSA-N 455.993 1.549 0 40 JDAB CN1CCN(C(=O)CN2CCN([C@H](C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)CC1 20720014 WTHLHIUBCHTABR-FQEVSTJZSA-N 478.391 1.448 0 40 JDAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 25924045 NFVRUYBYJIHAHM-CZUORRHYSA-N 456.517 1.697 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 32669976 MLALQQNLAOCSPV-RISCZKNCSA-N 475.445 1.741 0 40 JDAB O=C(Cn1nc2c(N3CCOCC3)nccn2c1=O)Nc1ccc(Br)cc1F 35528158 FXRKQGSIRXSMJU-UHFFFAOYSA-N 451.256 1.268 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NC(=O)NCc1ccco1 36321675 DOCOBUCICIZQKU-UHFFFAOYSA-N 460.556 1.491 0 40 JDAB O=C(NCCCN1CCOCC1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 95480287 VQUJTAHAERHPRM-ZDUSSCGKSA-N 450.337 1.517 0 40 JDAB C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCN(c2ncnc3c2cnn3C)CC1 95947352 DUWHYGGNGAEBKS-CYBMUJFWSA-N 488.474 1.878 0 40 JDAB CCn1ccnc1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257276488 NTYGYIASIAKPRV-XMMPIXPASA-N 459.566 1.856 0 40 JDAB COc1ccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1OC 260907952 UWSJCBVFEKPBQX-GDBMZVCRSA-N 450.513 1.815 0 40 JDAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 408660026 UITXRGOVXIHHEM-MRXNPFEDSA-N 469.494 1.941 0 40 JDAB COCCc1noc(CCNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)n1 604405986 WDSVWHYRLAUJBG-HNNXBMFYSA-N 473.482 1.821 0 40 JDAB biogenic Cc1ccc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)c(=O)n1C 643564098 HPDLHVBWRLHTKZ-WMZOPIPTSA-N 460.575 1.126 0 40 JDAB Cc1cc(CN2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)no1 1549166830 JDYANGVYPIIQIW-QFIPXVFZSA-N 451.571 1.959 0 40 JDAB O=C1COc2ccccc2CC=CC[C@H]2CN(C(=O)CCCN3C(=O)CNC3=O)CC[C@H]2N1 2037818713 RXHKLSNJBMIVSA-RBUKOAKNSA-N 454.527 1.233 0 40 JDAB O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 1323357 ZXWCLSAYKMJBPG-JKSUJKDBSA-N 450.520 1.838 0 40 JDAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)c(Cl)cc1Cl 2636648 QJCQUVIHRNDFCF-UHFFFAOYSA-N 453.344 1.943 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)C2=O 3299812 RJQBNVPWHSJMFG-YCRPNKLZSA-N 482.990 1.674 0 40 JDAB Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1C(F)(F)F 3313321 KVZUDLNNISQTHQ-UHFFFAOYSA-N 484.913 1.289 0 40 JDAB Cn1c(Cc2ccccc2)nnc1SCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 8719128 JOILLALGLYWXQA-UHFFFAOYSA-N 476.562 1.872 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8900773 XYDSDYSPVZMLAU-HNNXBMFYSA-N 460.581 1.777 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1 9119992 KQYWDMFNSKDGEM-CMDGGOBGSA-N 482.536 1.845 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)NCc3ccccc3)C2)cc1 9303382 OWYNZRSVNDAGMJ-IBGZPJMESA-N 459.568 1.919 0 40 JDAB C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)c1ccc(Br)cc1 9494202 NVVYWVJZUILGEN-FZMZJTMJSA-N 471.329 1.729 0 40 JDAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)c1 9591508 LERGFFVUSPWSAZ-MRXNPFEDSA-N 456.451 1.632 0 40 JDAB COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 9612893 OQKQLRYVRDVHJZ-UHFFFAOYSA-N 465.503 1.106 0 40 JDAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OC 9632304 SRJAIZRPGAMJGW-UHFFFAOYSA-N 461.540 1.487 0 40 JDAB CC(C)[C@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)OCCCO2 9783833 UZXFFIYLPYTNNI-KRWDZBQOSA-N 475.933 1.762 0 40 JDAB C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)NCc1ccc2c(c1)OCO2 9862061 DIYYIEMPDDVEFU-OCCSQVGLSA-N 452.558 1.318 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)CC2)cc1 10288619 SRCZEQOWXJXHHT-KRWDZBQOSA-N 483.587 1.822 0 40 JDAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)NCc1ccccc1S(=O)(=O)N(C)C 10589233 ONUBKLOCZWYAID-UHFFFAOYSA-N 454.574 1.187 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N1CCN(Cc2ccncc2)CC1 12639652 DZRHHCPOMSDQKC-UHFFFAOYSA-N 463.991 1.875 0 40 JDAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12780914 FRMKVOKKZXEFJW-RXVVDRJESA-N 451.589 1.898 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C 14110555 VXJWZEHWIOEDOF-LSDHHAIUSA-N 466.585 1.183 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)c1 14200290 NUPZIEMDORDABL-JPYJTQIMSA-N 476.599 1.637 0 40 JDAB CO[C@H]1[C@@H](OC)N(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1 18177723 BMYRYHLIOPUVBU-BGYRXZFFSA-N 454.570 1.944 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 19973443 BKCLGUMMBFPJNV-KRWDZBQOSA-N 475.567 1.923 0 40 JDAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCN(C)CC2)cc1 20080987 NFEUZAXWOPEUQX-QHCPKHFHSA-N 489.536 1.637 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1 20111046 UKQDPUPVXFXKGA-SFHVURJKSA-N 497.664 1.990 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 20674919 FCVIUKCLBICZBA-ROUUACIJSA-N 492.529 1.193 0 40 JDAB O=C(NCCCN1CCOCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 23212143 MPXWYGBIEBYHBN-UHFFFAOYSA-N 476.599 1.545 0 40 JDAB O=C(CN1CCN(c2ccccn2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 23955900 NQIKDLFJYMDUFH-UHFFFAOYSA-N 470.533 1.730 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)n(C)c1 25347682 PEOYNXAGMQCAJX-UHFFFAOYSA-N 490.973 1.095 0 40 JDAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccccc3F)CC2)sc(C(N)=O)c1C 29979583 ZWJYPNMLKRTDLQ-UHFFFAOYSA-N 476.530 1.868 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(F)cc4)o3)[C@H]2SC1 33514771 OWPCICTXXRENQR-DYESRHJHSA-N 490.465 1.913 0 40 JDAB Cc1noc(CCn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)OCO4)n1 57354856 RJSYEWOUDREZSO-UHFFFAOYSA-N 467.413 1.604 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 84525344 ZHZAVYVHWNUHHA-OALUTQOASA-N 458.474 1.464 0 40 JDAB COCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100872904 HQMLCNAFLDPMMD-VZCXRCSSSA-N 451.526 1.755 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222414146 DWLCRHXFBXOVBO-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 225563785 JZUYHNRYABCEOZ-FQEVSTJZSA-N 466.581 1.992 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N(Cc1cccs1)C[C@@H]1CCCO1 503202300 FSKXJVMEPRRSQC-IBGZPJMESA-N 493.655 1.986 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)CCCNS(=O)(=O)c3ccc(F)cc3)CC2)C1 566754093 QAXXJHMQKOWJOG-OALUTQOASA-N 482.622 1.533 0 40 JDAB COC[C@@]1(COc2cnc(C(N)=O)cc2-c2ccn3nc(NC(=O)C4CC4)cc3c2)CCNC1 1615613600 WGROQSFLGWQXNH-XMMPIXPASA-N 464.526 1.849 0 40 JDAB O=C(N1CCOCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 1359412 RIUAUUUBLADUJT-UHFFFAOYSA-N 491.570 1.389 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 3445655 CCPKMXYARBZUQD-UHFFFAOYSA-N 452.554 1.636 0 40 JDAB CC(=O)OC[C@H]1[C@H](COC(C)=O)O[C@H](Sc2ccccn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5225141 YNJGUOWSHMZCGU-ORFRNNEJSA-N 455.485 1.504 0 40 JDAB biogenic O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9125553 BSECQINHRYPNOR-UHFFFAOYSA-N 497.570 1.883 0 40 JDAB O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9216766 MZCUMUKFZVHTTH-UHFFFAOYSA-N 484.534 1.091 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(C(=O)c2cccs2)CC1 9644034 UXPSXNZKGOKZJK-UHFFFAOYSA-N 466.498 1.767 0 40 JDAB COc1ccccc1CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 10219811 UDIHPCLOZJHVHE-UHFFFAOYSA-N 458.471 1.703 0 40 JDAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2ccccc21 10761713 QUOYWRYUOVMKPV-UHFFFAOYSA-N 464.494 1.634 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)ccc1OC 11357403 GSTZJNITFBXLQE-UHFFFAOYSA-N 455.558 1.932 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 12323448 XGSZZJPWTMTPON-UHFFFAOYSA-N 481.581 1.345 0 40 JDAB CCOC(=O)C1=C(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1CC 12786385 PIQJFAKRASMZQA-GOSISDBHSA-N 464.588 1.600 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3cccc(C(C)=O)c3)CC2)cc1 13135397 AMVQWPUTZNRSEX-NRFANRHFSA-N 490.578 1.812 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)CCn4c(=O)[nH]c(=O)c5ccccc54)CC3)n2)cc1 14014327 LDNGZLOHCOQRLK-UHFFFAOYSA-N 490.520 1.483 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(CS(N)(=O)=O)cc1 14249936 PZLOXZVACIPWJF-GOSISDBHSA-N 474.004 1.748 0 40 JDAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022199 VEPWKNYQCGCHHZ-AUKZQPGHSA-N 463.332 1.234 0 40 JDAB COc1ccccc1[C@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCOCC1 19819089 AEQAPWJVNROGJE-FQEVSTJZSA-N 473.551 1.565 0 40 JDAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)Oc2ccccc21 20050956 SKPYRHWKPIQUAZ-GOSISDBHSA-N 489.535 1.443 0 40 JDAB COC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccc(C)cc1C 20518274 BJWATKYBJVVBOB-OAQYLSRUSA-N 472.567 1.564 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 22405926 ZBTDQHTXMWHBNE-DLBZAZTESA-N 478.640 1.978 0 40 JDAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)n2)cc1 22760424 SPOYSQPPOMLQKT-UHFFFAOYSA-N 464.507 1.644 0 40 JDAB CN1CC(=O)N(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)C1=O 23408854 YWSSRSVMPMLUEV-UHFFFAOYSA-N 465.757 1.260 0 40 JDAB CCCn1cc(C(=O)NCCOC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 49400476 GYXRHKWFOOYOJN-UHFFFAOYSA-N 469.995 1.834 0 40 JDAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)OCO2 223856506 BNUWPNYYDYQWRJ-AWEZNQCLSA-N 468.553 1.852 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2cccc3cccnc23)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245237082 DYVUJWGNRDCFKB-FBKNVZDASA-N 474.466 1.270 0 40 JDAB CCCn1cc(Cl)c(C(=O)N2CCC(COC(C)=O)(CC(=O)N3CCOCC3)CC2)n1 643587132 XEXQWEAKRGOSDE-UHFFFAOYSA-N 454.955 1.981 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(=O)OC)[C@H]1c1ccccc1 2217388 GMOKCPGPVVFXRR-DNKLCNGGSA-N 462.527 1.550 0 40 JDAB O=C1/C(=C/Nc2nnc[nH]2)c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 6144105 AXJWZGOCYUYELB-CPNJWEJPSA-N 480.506 1.466 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(c2nnc3ccccn23)CC1 8746026 ATYPYDYSGCDJOL-UHFFFAOYSA-N 455.540 1.770 0 40 JDAB O=c1nc2n(c(O)c1[C@@H](c1ccncc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 8818373 CGIMGVYXSYCJQX-LBPRGKRZSA-N 457.537 1.778 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1 9127754 XUNIUAYVCQYEIE-HNNXBMFYSA-N 474.564 1.954 0 40 JDAB CSCC[C@@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 9539651 XLMCATAIWGURAV-IBGZPJMESA-N 490.607 1.346 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O 9540523 QOJVTPRZBRBUSA-FQEVSTJZSA-N 483.550 1.828 0 40 JDAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O 9731046 MFTUTZPZTRLTSL-BVJYIKDUSA-N 499.612 1.724 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9868062 GTCPOAIYQXOJNU-MRXNPFEDSA-N 487.534 1.470 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 9885323 PIMFCWLYLHPEMW-HXUWFJFHSA-N 457.552 1.742 0 40 JDAB O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9984892 BCWHJCLAIFCXFN-UHFFFAOYSA-N 484.534 1.822 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)C1 12506842 JMBVINMXYMWWNY-KRWDZBQOSA-N 492.598 1.329 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)o2)CC1 12765165 HBWMOVOKSLFRID-UHFFFAOYSA-N 453.502 1.560 0 40 JDAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccccc3I)CC2)no1 12912405 DFSZKMWJUPQYII-UHFFFAOYSA-N 454.268 1.984 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1 13069422 FOLVSUXZIAGBNP-LJQANCHMSA-N 458.584 1.857 0 40 JDAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 14291886 LGUHGJTWHHLINA-UHFFFAOYSA-N 463.531 1.818 0 40 JDAB NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1cc2c(cc1Br)OCCO2 22065317 BUEVSWQFUPZUGG-UHFFFAOYSA-N 468.329 1.869 0 40 JDAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCN(CCO)CC2)c1C(=O)N1CCOCC1 22932721 VJWPVUHGFQDLMM-UHFFFAOYSA-N 472.611 1.744 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1 67286200 DITQWRVJWVWUEB-GOSISDBHSA-N 465.348 1.784 0 40 JDAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3CCN3CCOCC3)cc2c1 84425592 SAQUMJLMRFXERW-UHFFFAOYSA-N 474.569 1.753 0 40 JDAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cnccn4)CC3)O2)c1 96036660 VEHOXXUIJOSLSI-FQEVSTJZSA-N 462.510 1.528 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1OC 96222221 WURBQSRYOZIRPJ-SQNIBIBYSA-N 480.521 1.322 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCc3ccncc3)CC2)cc1 101465274 ARJJVGHYLLPPQQ-PUZFROQSSA-N 458.584 1.907 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225201042 ZDLWSZBFVRDBCI-INIZCTEOSA-N 461.540 1.387 0 40 JDAB Cc1cc2nc(C)n(CC(=O)N3C[C@H](n4cc(C)c(O)nc4=O)[C@@](C)(O)C[C@@H](O)C3)c2cc1C 257321929 WDWXLQIUEOCJHX-YQOVMPOYSA-N 469.542 1.118 0 40 JDAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)c3ccnn3C)CCO2)ccc1Cl 585283499 FOQDVJMRSBWTOV-HSZRJFAPSA-N 476.961 1.921 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)CC1 585284291 WQAIACJYVVXWNC-RUZDIDTESA-N 477.602 1.561 0 40 JDAB Cc1cc(CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O)nc(C2CCNCC2)n1 2037879521 BERYAFVGHYGVQJ-KKSFZXQISA-N 483.569 1.207 0 40 JDAB CC(C)C[C@@H](N)COc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 2037879686 LLCZQKVREIADHS-GIVPXCGWSA-N 471.554 1.342 0 40 JDAB CCCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1OC(=O)CCC 3871788 CJGYSWNGNKCJSB-KYWZPLQMSA-N 469.391 1.690 0 40 JDAB COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc(C)cc4)CO[C@H]23)c1 4270640 OQQHSALUUCCOKI-VNTMZGSJSA-N 457.512 1.343 0 40 JDAB biogenic,in-vitro CCOC(=O)C[C@@H](Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(C)cc1 8856577 NMMVQJDEIMPUJV-LJQANCHMSA-N 456.547 1.960 0 40 JDAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 8918219 RPCOITVKNIIBGJ-LMKMVOKYSA-N 454.523 1.930 0 40 JDAB biogenic O=C(NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCCCC1 9577338 YTVKIJACUDJXKF-SFHVURJKSA-N 459.515 1.657 0 40 JDAB COCCCN(CC(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1cccc(Cl)c1 9683278 GOLPOCQWXAGNRH-UHFFFAOYSA-N 483.974 1.945 0 40 JDAB O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9829308 IRUXECKCTXXIAQ-UHFFFAOYSA-N 489.531 1.962 0 40 JDAB O=c1cc(CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)nc2sccn12 9847205 GVWRNGCHJJCJSF-UHFFFAOYSA-N 475.596 1.989 0 40 JDAB CCOc1ccc(OCC)c(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c1 12573124 VVSHIFJPKDQCDA-UHFFFAOYSA-N 484.538 1.993 0 40 JDAB CCCc1noc(CCC(=O)O[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 12805495 MVHMAPYPYPFTIL-MRXNPFEDSA-N 494.570 1.854 0 40 JDAB O=C(C[C@H]1NC(=O)N(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C1=O)N1CCOCC1 12898449 KXEDTIPYNXVJQW-TZIWHRDSSA-N 453.495 1.263 0 40 JDAB CCCCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12921102 NOALDGKYUJNSFS-HJPURHCSSA-N 471.583 1.754 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)CC2)cc1 13022998 BHWDRMNHHMKRIU-QGZVFWFLSA-N 473.551 1.590 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2nn(C)c(=O)c3ccccc23)c(=O)[nH]c1=O 14128832 RWFPCZXKEIGUGS-UHFFFAOYSA-N 464.482 1.606 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 14247033 UWJAKZSOXLFIBP-WTBBCNCBSA-N 479.603 1.319 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)c1ccc(Cl)nc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 16013883 WQBILQICGKWEDP-UHFFFAOYSA-N 464.954 1.584 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cn4cc(C)ccc4n3)c2)CC1 16250498 KHEFQSVTMSNHPC-UHFFFAOYSA-N 456.524 1.853 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 21010370 CEAHKLIOWQZPPP-TZMCWYRMSA-N 454.530 1.380 0 40 JDAB CCOC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 22227884 QKTQIOGKVWYYPA-UHFFFAOYSA-N 497.595 1.797 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 22798347 ODGJOIZKWSSTHG-KRWDZBQOSA-N 451.520 1.830 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(C(=O)N3CCCC3)c2)c1 23149138 HKNUNJFHZWYNLZ-UHFFFAOYSA-N 460.556 1.754 0 40 JDAB CCCn1c(CN2CCN(c3ncccn3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23967612 YJAWBIIFIHCMEX-UHFFFAOYSA-N 485.614 1.579 0 40 JDAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)ccc21 24111868 MCHZXFPAFNNKRL-UHFFFAOYSA-N 497.577 1.863 0 40 JDAB COc1ccccc1N1C[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)CC1=O 35338884 ZIMIXSYGEZAGSS-KRWDZBQOSA-N 454.502 1.970 0 40 JDAB C[C@]12CSCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CS2 40146535 NBXZBPWJDYQRRD-QAPCUYQASA-N 459.590 1.066 0 40 JDAB Cc1c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C 102771640 YBNBFIVBIQRTKV-SZMVWBNQSA-N 466.494 1.306 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1cccs1)C2 514287585 OEIICEWGLOOLNA-OFSNJGSNSA-N 485.606 1.928 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2OC)n1 6547395 OELMLCOOBLBFOV-UHFFFAOYSA-N 464.529 1.972 0 40 JDAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2n1 9126844 ONELYXUYWZRZJI-UHFFFAOYSA-N 450.524 1.968 0 40 JDAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)N1CCc2ccccc2C1 9378721 YSXSOBOPCRBHIN-UHFFFAOYSA-N 471.579 1.743 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)c(C)c1 9600366 HATHKCUJTHIWIY-OAQYLSRUSA-N 473.595 1.824 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1C 9600499 UJAORFYXAMBBJE-LJQANCHMSA-N 481.958 1.437 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)NC(=O)N[C@@H]1CCCC[C@H]1C)c(=O)n2Cc1ccccc1 9634736 HSHRGGSGYIRVGG-IEBWSBKVSA-N 496.568 1.459 0 40 JDAB O=C(C[C@H]1Sc2ccccc2NC1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9953564 VTBGHYZAWVRMRU-LJQANCHMSA-N 461.565 1.827 0 40 JDAB C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)C[C@@H](C)O1 12530600 NQGWGVOVXPHMBW-GASCZTMLSA-N 497.585 1.195 0 40 JDAB O=C(Nc1ccccc1N1CCOCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 12585893 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32776503 DUFQGZAXLZHZMO-IUODEOHRSA-N 455.920 1.900 0 40 JDAB Cc1ccc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1S(=O)(=O)N1CCOCC1 40153428 DGXQBZJFTUHTRP-UHFFFAOYSA-N 468.535 1.878 0 40 JDAB CC(C)C[C@@H](CNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C)N1CCOCC1 45898456 VPJQAGPINPPROB-PXNSSMCTSA-N 450.605 1.613 0 40 JDAB Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1 49522752 PIGVPRJKTJTRDV-UHFFFAOYSA-N 493.630 1.810 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 105353214 KLZCNRCJNIYBSI-KAUYFCOISA-N 465.506 1.048 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 225224750 QRSDAHNMLDQHCU-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCNc2nc(C)cc(C)n2)[C@H]1c1ccccc1 257318064 VMIMIHUBDNVZNV-ONTIZHBOSA-N 452.559 1.831 0 40 JDAB O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@@H]1N2Cc1cccc(F)c1 575421201 NOTPRVLICDJDQP-ZDNVTZCJSA-N 482.574 1.614 0 40 JDAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@@H]3C[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)ccc12 1235937 HSXIRKWLCJJTGC-QASXQRCXSA-N 456.447 1.074 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2cc(C)ccc2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8433333 HLGSHDLKGYMREZ-ZGJYDULXSA-N 451.472 1.338 0 40 JDAB biogenic Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c1 8593868 UXTIRAMUNKPLPV-UHFFFAOYSA-N 463.450 1.887 0 40 JDAB CC(C)(C)NC(=O)NC(=O)COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 8778012 OZOIJVFUOQJCBQ-CYBMUJFWSA-N 450.517 1.015 0 40 JDAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)Nc1ccc(N2CCCC2=O)cc1 8980688 AMELQRJDTHZCNG-ZDUSSCGKSA-N 450.542 1.904 0 40 JDAB O=S(=O)(NCCCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9114982 GJKLTOKEWXPFFU-UHFFFAOYSA-N 464.569 1.495 0 40 JDAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1 9189710 PBVUYPCRKGNCPW-UHFFFAOYSA-N 478.958 1.786 0 40 JDAB COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)COc1ccccc1 9335143 UZBIBZSTWNYYGN-UHFFFAOYSA-N 464.496 1.277 0 40 JDAB COc1ccc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1 9441751 GTDISOALNWKTEI-AWEZNQCLSA-N 473.507 1.339 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9614201 UTYXZNNHPQFNDK-CYBMUJFWSA-N 461.382 1.380 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2Cc2cccs2)c(N)n(Cc2ccccc2)c1=O 9818001 OBGMCGZRMQSISH-UHFFFAOYSA-N 483.579 1.732 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CCCC1 9832138 ZUTXTRHZCWAWKZ-UHFFFAOYSA-N 482.588 1.549 0 40 JDAB COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)cc1S(=O)(=O)NC1CC1 10031063 ORJDYUXJFUGIHF-UHFFFAOYSA-N 499.636 1.912 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2c(F)c(F)c3c(c2F)N(CCCOC)CCS3(=O)=O)CC1 12321516 RPBQXYLBWLQAKY-UHFFFAOYSA-N 493.504 1.648 0 40 JDAB CCCCn1c(N)c(N(CCC)C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)[nH]c1=O 13073326 DFBQHDVAWJFXDN-UHFFFAOYSA-N 451.549 1.226 0 40 JDAB Cc1nc2ncnn2c(C)c1CC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13112684 IYISNFGJTPWMOG-UHFFFAOYSA-N 478.944 1.832 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1-n1cncn1 13117925 NRHDDTMQOGHQAW-UHFFFAOYSA-N 477.930 1.959 0 40 JDAB COc1ccc(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 14164482 MYWZUSDKYDUPCK-QFIPXVFZSA-N 450.539 1.304 0 40 JDAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 14197145 FWWIFRSOTDAMDG-VWLOTQADSA-N 498.605 1.939 0 40 JDAB CCN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21978503 BYZLSZDJOBVMST-PKNBQFBNSA-N 492.488 1.505 0 40 JDAB CC(C)c1noc(CN2CCN(CC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)n1 23185647 DWQNYWPVPBLFSU-UHFFFAOYSA-N 450.565 1.200 0 40 JDAB CN1CCC2(CC1)NC(=O)N(CN1CCN(Cc3ccc(Br)s3)CC1)C2=O 23257690 AUIKWXKGAOCKTN-UHFFFAOYSA-N 456.410 1.602 0 40 JDAB CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23866915 ZBTLWOKLPJRIQL-UHFFFAOYSA-N 461.588 1.131 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)OCC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O 32752762 IUDHTMCTOVRDRD-QHCPKHFHSA-N 475.929 1.998 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)CC1 38828230 GRZHPOBIEKVUML-HNNXBMFYSA-N 497.508 1.385 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc4cc(OC)ccc4[nH]c3=O)CC2)c1 40119560 HMJRGFGIWOEMPA-UHFFFAOYSA-N 487.534 1.701 0 40 JDAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCN2CCCS2(=O)=O)cc1 40146551 QCWYHQPJAWVMOC-UHFFFAOYSA-N 451.570 1.871 0 40 JDAB CCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 72260160 HMWIZGOBLLLNIK-UHFFFAOYSA-N 465.341 1.837 0 40 JDAB CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@H](O)[C@@H](n3ccc(O)nc3=O)CC2)CC1 257293000 QNTOIFIWCAHMQZ-PMACEKPBSA-N 458.534 1.567 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 408593846 OOJPRNCQXXDOAV-KRWDZBQOSA-N 475.567 1.744 0 40 JDAB COCCCNC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409204296 FNRAAYWSLBMWCM-UHFFFAOYSA-N 466.556 1.756 0 40 JDAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CN2CCN(C)CC2)Cc2ccccc21 643581218 DUUDZHUBTVAHJO-UHFFFAOYSA-N 485.673 1.890 0 40 JDAB CCN(CC)C(=O)CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1 2037879262 JUKFKXPBIHXJSQ-VWLOTQADSA-N 456.587 1.822 0 40 JDAB C[C@@H]1CC[C@H]2N(C1)C[C@@H]1[C@H]3C[C@@H]4[C@H](C[C@@H](O)[C@@H]5C[C@H](O)CC[C@@]45C)[C@@]3(O)C[C@@H](O)[C@@H]1[C@@]2(C)O 2061000801 IDFMBIWPULRZOJ-MTOCLUILSA-N 463.659 1.764 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 3314812 VVNUBZXPKPVEKA-JOCHJYFZSA-N 456.524 1.877 0 40 JDAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc5c(c4)OCO5)CO[C@H]23)cc1 4270542 SCIULEYTOPDGKC-XAMWDVODSA-N 451.439 1.215 0 40 JDAB biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O 4565549 VINHSFCPOKEYLJ-HVMFNXBNSA-N 491.415 1.402 0 40 JDAB O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9283204 SFIPWGTYRTYCPD-OAHLLOKOSA-N 458.945 1.823 0 40 JDAB COc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)cc1OC 9373281 RQSSCGDWMBOXCT-UHFFFAOYSA-N 474.358 1.964 0 40 JDAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC[C@@H]1CCCO1 9467693 RUNMAJCUBDIGAO-NRFANRHFSA-N 473.533 1.752 0 40 JDAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)n1 9548662 ONRVJNOKLXIGJC-UHFFFAOYSA-N 467.511 1.678 0 40 JDAB CCN(C(=O)CSc1nnc(C)n1C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9639797 SFLLLTDYFMRGSN-UHFFFAOYSA-N 455.544 1.547 0 40 JDAB COC(=O)C1=C(N)Oc2cc(C)n(CCN(C)C)c(=O)c2[C@@]12C(=O)N(C(C)C)c1ccccc12 9742850 NHLOHTWVWIVTMS-RUZDIDTESA-N 466.538 1.495 0 40 JDAB CCN(C(=O)CN(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O)C1CCCCC1 12950491 KMPLDBGIVOOCHG-UHFFFAOYSA-N 457.575 1.953 0 40 JDAB Cc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCOCC2)cc1 19796390 ZVGWYEOFCOIUKF-NRFANRHFSA-N 493.607 1.413 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccsc4)CC3)CC2)cc1 23864854 HRPCWQBXWVNDLG-UHFFFAOYSA-N 476.624 1.592 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCc1cc(=O)n2c(n1)sc1ccccc12 24778355 QXFISVIAPUEYLG-UHFFFAOYSA-N 455.473 1.797 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)cc1 35392557 GOACVGLQRFMWQQ-XMMPIXPASA-N 499.593 1.190 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Cl)c1 44791301 DBJUYEGNRIIUHS-UHFFFAOYSA-N 487.987 1.766 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287596 IMXKRLKVSOIXKR-HXUWFJFHSA-N 452.515 1.479 0 40 JDAB CC(=O)N[C@]12C[C@H]3C[C@H](CC(C(=O)OCC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)(C3)C1)C2 100405157 NTUILWBKCUVAOR-TWAMILGPSA-N 454.527 1.834 0 40 JDAB O=C1NC(=O)/C(=C\c2cc(I)c(O)c(I)c2)N1 111506903 LRRWJURNHFQIBJ-XVNBXDOJSA-N 455.977 1.782 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2nc(C)n[nH]2)CC1 222620389 SOSFHGSQGZRGJO-UHFFFAOYSA-N 457.553 1.570 0 40 JDAB CC1(C)C(=O)N2c3ccccc3[C@](O)(C[C@H](C(=O)O)n3cnc4ccccc4c3=O)[C@@H]2N1O 229766086 GVRDYBOOMKTYKH-DHJUGAMNSA-N 450.451 1.456 0 40 JDAB biogenic,in-vitro Cc1ccc2nc(COCC(=O)N[C@H]3CCC[C@H](n4cnc5c(N)ncnc54)[C@H]3O)[nH]c2c1 257202008 AKBVHNASIMZIKH-UVFQYZLESA-N 450.503 1.381 0 40 JDAB CN(C)CCOc1cccc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](n2ccc(O)nc2=O)CO3)c1 257252530 JVCOYTZTOLYMGB-RDPSFJRHSA-N 486.569 1.277 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1OC 408661427 VUSFGFBKENEGFS-INIZCTEOSA-N 455.467 1.687 0 40 JDAB CS(=O)(=O)[C@@H]1CCN(S(=O)(=O)c2cc3c(cc2Br)CCCC(=O)N3)C1 1561505316 FBQGOPHWQDVDET-LLVKDONJSA-N 451.364 1.532 0 40 JDAB Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)COc3ccccc3)C[C@@H]1CO2 1772594698 SZDVAXXFPNUTSK-GOSISDBHSA-N 462.510 1.405 0 40 JDAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(F)cc2)cc1 1866624 PSKXNMWMOKCEEK-HXUWFJFHSA-N 478.358 1.813 0 40 JDAB Cn1c(=O)c(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(N)n(Cc2ccccc2)c1=O 3580232 GHZUZXFBYKPNKI-UHFFFAOYSA-N 493.501 1.931 0 40 JDAB COCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1 3841106 RSHJWLDVAZOIEC-CUBWWMDSSA-N 481.615 1.392 0 40 JDAB biogenic,in-vitro 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)CCC(=O)O 3881477 APGDTXUMTIZLCJ-WRCNZEDTSA-N 460.523 1.973 0 40 JDAB in-vitro C[C@]1(n2[nH]c(=O)n(-c3ccccc3)c2=O)Cn2c(=O)n(-c3ccccc3)c(=O)n2-c2ccccc21 5462881 CVCBYOOQZZRRBL-VWLOTQADSA-N 468.473 1.208 0 40 JDAB CC(=O)N1C[C@H](C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)Oc2ccccc21 9217167 ONSIYIWZMMSKKV-FGZHOGPDSA-N 451.479 1.311 0 40 JDAB Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccncc1 9373542 JYTRQDXQYNFMHC-UHFFFAOYSA-N 474.568 1.629 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 9600471 SQXFAFSXTILIIB-QGZVFWFLSA-N 472.350 1.773 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 9661794 QYEIXNFTLDOHBA-BBRMVZONSA-N 469.903 1.049 0 40 JDAB Cn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccccc21 10823468 KDZKERNPWFVQJZ-UHFFFAOYSA-N 462.959 1.917 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13097068 FHFZEWFHGBPAID-UHFFFAOYSA-N 477.608 1.759 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC[C@@H]2CCCO2)C(C)C)cc1 13502903 AKORCAMHXUNJMK-JTAQYXEDSA-N 495.642 1.601 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 14245950 QPBNPXWURMNAIJ-OAHLLOKOSA-N 484.575 1.197 0 40 JDAB CN(C)S(=O)(=O)c1ccc2nnn(OCc3nnc(-c4ccc(Br)o4)o3)c2c1 14352020 JMRWMBVCXXHWGH-UHFFFAOYSA-N 469.277 1.716 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1Cl 14683540 KFDQXLWQGYCUHW-UHFFFAOYSA-N 479.942 1.374 0 40 JDAB CCn1c(=O)n(CCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc21 14701339 JHZCBSALLYCEAI-UHFFFAOYSA-N 472.567 1.550 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N3)CC1 19821401 FEBCCIKOUUODMX-OAHLLOKOSA-N 457.462 1.753 0 40 JDAB NS(=O)(=O)c1cc(Cl)c(NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)c(Cl)c1 22914399 HNGSZJIIJONOSM-UHFFFAOYSA-N 492.429 1.209 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1 35349101 WDLZGNZQXJTPAC-UHFFFAOYSA-N 450.605 1.162 0 40 JDAB Cc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 36382476 GLFFLKVIVKIKNI-UHFFFAOYSA-N 458.005 1.933 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 36443502 YSWWQHGROVSGGM-MRXNPFEDSA-N 489.623 1.874 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@H]2CS[C@]3(C)CSCC(=O)N23)CC1 40149039 KLGXMWIXWPHOCL-VGOFRKELSA-N 462.641 1.793 0 40 JDAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ncccn3)CC2)=C1C(=O)OC 57415775 LCDNXIYGONENDC-HXUWFJFHSA-N 452.515 1.479 0 40 JDAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)C1CCN(S(C)(=O)=O)CC1 57730852 KDLOWXQHGKPZBJ-GOSISDBHSA-N 462.572 1.485 0 40 JDAB CCOC(=O)N[C@@H](CNC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC(C)C 58158514 CLXHCVZYTKFDPW-CQSZACIVSA-N 476.983 1.806 0 40 JDAB Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@@H]2CC(=O)NCc1ccc2c(c1)OCO2 102266565 OQBJPTUGUTZEPY-MRXNPFEDSA-N 462.462 1.066 0 40 JDAB COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC 222710223 MNWCKGIDDUSBCQ-UHFFFAOYSA-N 494.566 1.771 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222806934 NKZBYXRACOTRMY-KRWDZBQOSA-N 462.572 1.471 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccs3)no2)cc1OC 224968003 WRCXOEJUDQFTMZ-UHFFFAOYSA-N 452.514 1.752 0 40 JDAB CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)CN3CCOCC3)CC2)CC1 257251676 JRQVSHVQRHQASW-UHFFFAOYSA-N 493.048 1.824 0 40 JDAB C[C@H](C(=O)O)[C@@H](CCCCCCCCCCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 514288117 PKEIANRJWPKSML-HASQBKQCSA-N 478.623 1.954 0 40 JDAB biogenic,in-vitro CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](Cc2ccccc2)C1=O 618017499 LLZJRPIMZMALNR-OALUTQOASA-N 453.495 1.228 0 40 JDAB C/C(=C/CO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)(C)C[C@H](O)C[C@]12C 1549184515 XBWNIQFQKJRWAM-QIMKFYFOSA-N 470.603 1.025 0 40 JDAB CC(=O)N1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@](O)(COc2ccccc2)C1 2037931669 FNTLCPPMRWRAAQ-HHHXNRCGSA-N 483.609 1.872 0 40 JDAB COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC)=C(N)O1 1322176 AAPFGAZBRAWPLP-LJQANCHMSA-N 481.255 1.003 0 40 JDAB biogenic Cc1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n(C)n1 2782753 FMFBTRUGXDXQGH-XHDPSFHLSA-N 466.570 1.033 0 40 JDAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 4176753 FUKSROHDWHEPKF-FQEVSTJZSA-N 489.642 1.819 0 40 JDAB O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8703978 HFIXLSGYMXVIMO-UHFFFAOYSA-N 483.959 1.742 0 40 JDAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 9256205 JHUNIGFYESOCFA-OAHLLOKOSA-N 451.570 1.660 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccc([C@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9884579 OVGXWYZWVIUDPN-PXNSSMCTSA-N 495.580 1.995 0 40 JDAB Cc1nnsc1C(=O)NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21 11666064 OLKAIXJTLISCKR-UHFFFAOYSA-N 467.534 1.882 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c(=O)n(C)c1=O 12940480 FKWJPXILBPLNAS-SFHVURJKSA-N 458.515 1.028 0 40 JDAB Cc1ccc(NC(=O)CSc2nnnn2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 13128765 NDIUYXJAHYFMPZ-UHFFFAOYSA-N 488.595 1.782 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 13164919 MJEUTFFXHINQLW-NPMABZOXSA-N 450.451 1.946 0 40 JDAB CCOC(=O)[C@H]1C(c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 18996325 HLCIYRCTLAERSO-FPISHFTHSA-N 489.365 1.939 0 40 JDAB O=CN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1 20456092 JSGSGLKCYDVRGD-UHFFFAOYSA-N 458.378 1.292 0 40 JDAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1cccc(Cl)c1 23485667 QOHVVPXPWAUCTO-GOSISDBHSA-N 491.953 1.750 0 40 JDAB O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 25064710 ZLMOIMPPGZJNSZ-GOSISDBHSA-N 478.596 1.790 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1 25376985 BKROVYGWSRNGEM-DYESRHJHSA-N 481.596 1.150 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1cccs1 25703275 GILGWCDVMPPFPD-UHFFFAOYSA-N 450.513 1.801 0 40 JDAB Cc1cccc2nc(C(=O)N3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)cn12 26360970 HUPHOYQYXORDAK-UHFFFAOYSA-N 470.555 1.021 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 31606269 VGMQOVXOTLNMPU-GOSISDBHSA-N 465.597 1.490 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)c12 32719585 DOXXAKKPZBAFNV-FOIQADDNSA-N 495.561 1.870 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(S(N)(=O)=O)ccc21 100876728 NYGJTXHZLVZURX-VZCXRCSSSA-N 463.493 1.051 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)ccc12 105690373 BWAZIXXSFLWCIY-LVFSCSRESA-N 454.483 1.849 0 40 JDAB COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1N1C(=O)CCC1=O 222685129 GSKPXUFYTQZROM-UHFFFAOYSA-N 470.507 1.947 0 40 JDAB CC(=O)N[C@H]1CC2(CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)CC2)OC[C@]1(C)O 257202288 ALEALSGJBGSMQW-UPVQGACJSA-N 459.587 1.812 0 40 JDAB CC(=O)N1CCN(Cc2ccc(OCCN3CCNC3=O)cc2)C[C@](O)(COc2ccc(C)cc2)C1 257218766 DEISSKUZTBQNQT-HHHXNRCGSA-N 496.608 1.873 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(C1CCCCC1)C2 514287533 IXFZFKBZXVOYBB-RISXONROSA-N 471.598 1.999 0 40 JDAB CC[C@H](C)NC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2OC[C@@H]2CCCCO2)CC1 516736282 BRFQNDJTXBYYLH-OALUTQOASA-N 460.575 1.632 0 40 JDAB O=S1(=O)C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)[C@@H](O)C1 575420183 AFBBFDNECXLBCC-SJORKVTESA-N 460.371 1.798 0 40 JDAB CNC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3 1615128543 SWCGDNDWCQJTIR-XPWALMASSA-N 482.625 1.413 0 40 JDAB C[C@H](O)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@@H](C)O)cc(OC(=O)[C@H](C)O)c3c2=O)cc1 2060990621 JORKVDPHHXANGV-XQQFMLRXSA-N 486.429 1.319 0 40 JDAB O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12 4259868 GYUADUIKGDAZLQ-UWHLTILDSA-N 489.496 1.253 0 40 JDAB biogenic,in-vitro O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1 8624572 XIOVTWMACRAFFX-PABCKOPISA-N 472.517 1.175 0 40 JDAB biogenic,in-vitro Cc1ncc2c(c1O)[C@@H](c1c(O)n(-c3ccc(I)cc3)c(=O)[nH]c1=O)OC2 8964862 KZVMIPMSYOUMCF-HNNXBMFYSA-N 479.230 1.865 0 40 JDAB biogenic COCCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 9048674 HTBZNNZNPYAWJU-OAHLLOKOSA-N 458.993 1.983 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1 9493489 RQJIIHFWGFBDKW-UHFFFAOYSA-N 466.459 1.934 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)cc1C 9577544 SBQIFVSFLZNURI-HXUWFJFHSA-N 479.530 1.312 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10232170 CNTHVOYENYMSED-MRXNPFEDSA-N 451.355 1.814 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)C 12532314 PHMDELLCJNIRTF-GOSISDBHSA-N 473.551 1.776 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 12974349 LTVYIUHNVXBHCG-IBGZPJMESA-N 458.584 1.753 0 40 JDAB CCOc1ccccc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228608 CHBQGUHODCXXRI-UHFFFAOYSA-N 461.540 1.404 0 40 JDAB COc1ccc([C@@H](CNC(=O)CCN2C(=O)NC3(CCCC3)C2=O)N2CCOCC2)cc1OC 22702761 CVZTYEFGTCHILX-GOSISDBHSA-N 474.558 1.448 0 40 JDAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(CCOc2ccccc2)CC1 23257608 VWTHGBUFLYDDEA-QFIPXVFZSA-N 486.638 1.605 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCN(S(C)(=O)=O)CC3)c(=S)o2)c1 28786979 WJCLGNYUQWLWLV-UHFFFAOYSA-N 489.645 1.438 0 40 JDAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)OCO2 36386400 CLZKHLOTBZRPPL-MRXNPFEDSA-N 489.550 1.370 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2F)CC1 57851542 CKOYUNCFHWAEKA-SFHVURJKSA-N 476.574 1.996 0 40 JDAB O=C(NCc1ccco1)C1CCN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 62587369 JVJDAYOHBRRMDT-UHFFFAOYSA-N 488.610 1.282 0 40 JDAB CCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 95115759 SELFMECKQZVAPJ-OYSWMMLKSA-N 461.518 1.979 0 40 JDAB CCOC(=O)/C=c1/s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)N(CC)CC 96792903 NZXXUYGMMHPRFR-QYYRWZOBSA-N 456.486 1.969 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCCc2ccccc2)cc1 222968966 PPGJURRGFSZSQB-SFHVURJKSA-N 461.584 1.663 0 40 JDAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223496581 KTKXLYOASITEBN-LJQANCHMSA-N 457.552 1.817 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1F 224289917 SXPWLDFGUANKGJ-UHFFFAOYSA-N 499.586 1.571 0 40 JDAB O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408591549 JNEFRKVCSZAXKM-UHFFFAOYSA-N 460.394 1.298 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 408705086 XZZCSQCYIREXEY-ZDUSSCGKSA-N 492.506 1.824 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365387 WVGYJGKIXWJBEA-CQSZACIVSA-N 456.484 1.430 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCn1nnc2ccccc2c1=O 3259640 HQXPIQALODMBOM-JXMROGBWSA-N 456.480 1.027 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 3334931 SJALLONRGJEPLK-UHFFFAOYSA-N 471.988 1.737 0 40 JDAB CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 6194906 RHQRQPFBBYMAIY-LBPRGKRZSA-N 468.919 1.172 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1 8684970 AKBMKWBXBXHZEA-IBGZPJMESA-N 460.556 1.177 0 40 JDAB Cc1c(NC(=O)c2cccc(NC(=O)Cn3ccc(=O)[nH]c3=O)c2)c(=O)n(-c2ccccc2)n1C 9386204 LAZBBFCQVIWNQS-UHFFFAOYSA-N 474.477 1.225 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2cnc3sccc3c2=O)c(=O)[nH]c1=O 9866336 KNMASPPKOWODDJ-UHFFFAOYSA-N 480.550 1.924 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnc(C(F)(F)F)n2C)CC1 11867717 YRGCGPVVVCSLFW-UHFFFAOYSA-N 468.483 1.064 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 12632154 BOPARGRBWFNHIG-HSZRJFAPSA-N 470.551 1.377 0 40 JDAB COC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 12778898 HCPLFPNEWMUHHO-OAHLLOKOSA-N 490.607 1.530 0 40 JDAB Cc1ccnc2nc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nn12 12848167 RDJJWMSJUMDHJB-OAHLLOKOSA-N 472.527 1.791 0 40 JDAB Cc1cc(OCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1Cl 12879210 ROUVXMFDQMRKQB-UHFFFAOYSA-N 486.912 1.714 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(c2ccccc2O)CC1 13095379 JGNWKJHKTSVCFC-UHFFFAOYSA-N 490.582 1.182 0 40 JDAB COc1ccc([C@H](CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)N(C)C)cc1OC 13117252 UKCXUPOEGIQWMP-IBGZPJMESA-N 495.573 1.897 0 40 JDAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3)CC2)cc1 13375856 BUVDDSFGWBHBRL-VXKWHMMOSA-N 464.609 1.847 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)[C@@H]1CCS(=O)(=O)C1 14230074 IOLUZMSTODJPTJ-DOTOQJQBSA-N 475.567 1.704 0 40 JDAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NC[C@H]3CCCO3)c3ccccc32)C[C@@H](C)O1 21728640 OOWXZQQJXLOVCK-FGTMMUONSA-N 477.583 1.346 0 40 JDAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)C1=O 21761889 MQMBUACFXZHIBB-QHCPKHFHSA-N 486.550 1.811 0 40 JDAB CC(C)CN1CCO[C@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3CN(CC(C)C)CCO3)cc2)C1 22694278 AFZVDOCHYCRZHR-DNQXCXABSA-N 474.646 1.860 0 40 JDAB COCCn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc(Cl)cc1)c(=O)n2CC(C)C 25052142 VXOPVRNOJBLUSG-MRXNPFEDSA-N 450.923 1.755 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 30849577 ABRUTULIRSEGIW-UHFFFAOYSA-N 461.540 1.477 0 40 JDAB Cc1ccc(Cn2c(=O)c3ccc(C(=O)NC4CCCC4)cc3n3c(=O)n(CC(N)=O)nc23)cc1 38486835 MVXZVNVOOQYLGI-UHFFFAOYSA-N 474.521 1.325 0 40 JDAB COC(=O)c1sc(N2CCOCC2)nc1NC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 40146253 ZBADQQMNERPNFH-WHEQGISXSA-N 493.586 1.842 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(OC)c3)c2=O)cc1 40478123 DJMAAWLIBKAFBA-UHFFFAOYSA-N 462.466 1.860 0 40 JDAB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC 96345795 AJIZTSNNFQCQTN-SZPZYZBQSA-N 460.538 1.963 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])CC2)cc1OC 103496220 HBSQEJRKWLBRRS-PVAVHDDUSA-N 483.543 1.045 0 40 JDAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)O 214680770 TWMOIUKOMJTIPB-RIYZIHGNSA-N 470.887 1.707 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222428742 USYBKXQCLFPGEX-QGZVFWFLSA-N 464.563 1.910 0 40 JDAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O 643560054 IVRVICDDEZVYKD-VXKWHMMOSA-N 492.576 1.422 0 40 JDAB CC[C@@]1(C)Cc2c(sc3c2-c2nnc(SCC(N)=O)n2-c2nnc(SCC(N)=O)n2-3)CO1 1759313 DFVBPJFSHGUELV-SFHVURJKSA-N 492.612 1.286 0 40 JDAB C[C@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 2659185 QZNYBSMOKGNRSD-HNNXBMFYSA-N 473.489 1.947 0 40 JDAB Cc1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)n(C)n1 2782754 FMFBTRUGXDXQGH-ABAIWWIYSA-N 466.570 1.033 0 40 JDAB COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(N(C)C)cc4)CO[C@H]23)c1 3842113 ZRUTYACCZYSQHV-UWHLTILDSA-N 450.499 1.552 0 40 JDAB biogenic,in-vitro CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H](Oc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4726350 ZMDAFLOBPVBFSZ-WKPBDKHMSA-N 496.465 1.080 0 40 JDAB CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(N(C)C)cc1 6073880 KBVJXIUSKWAASH-ZCNNSNEGSA-N 452.460 1.049 0 40 JDAB COC(=O)c1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)cc(C(=O)OC)c1 9127889 XHKMBNIOYKMQIV-UHFFFAOYSA-N 456.451 1.788 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2 9442339 ZGKZPFDVANDBQO-UHFFFAOYSA-N 461.540 1.868 0 40 JDAB O=C(Cn1cnc2sccc2c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9591259 VGZPAIGFHBKBCD-UHFFFAOYSA-N 458.974 1.706 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc(Br)ccc2O)cc1 9882324 JMNGGGGYNSEPHY-UHFFFAOYSA-N 457.302 1.318 0 40 JDAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(N2CCOCC2)nc1 11116377 HREYIDXGPRLVNK-FQEVSTJZSA-N 457.556 1.298 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)NC(=O)N[C@@H]1c1ccccc1 12796758 MJGZJQBSFNMPTG-HXUWFJFHSA-N 487.534 1.965 0 40 JDAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(F)c1 13164808 WVVXWLWBOYWQPR-NRFANRHFSA-N 451.418 1.410 0 40 JDAB CN(C)c1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)cc1 13729695 FJPRLGIXVCAXDO-UHFFFAOYSA-N 457.494 1.357 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)c1 19820994 LLLOYPLLFWBSIG-DEOSSOPVSA-N 477.609 1.777 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 20031394 YSNTVJKYXLJKJA-OAHLLOKOSA-N 469.585 1.237 0 40 JDAB CCOC(=O)C1=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H](c2ccccc2F)C(C(=O)OC)=C1N 20459042 YKMAIPLSSUNRGI-RKCQOLGWSA-N 498.507 1.719 0 40 JDAB COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC 25391230 HDFMHWJFDFOIEI-UHFFFAOYSA-N 491.566 1.098 0 40 JDAB CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 38139805 CBBMPSOESPMWIC-NHRQRQDTSA-N 468.631 1.965 0 40 JDAB biogenic,in-vitro Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)O[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 70019578 YZKHTKBGXYJZEA-LJQANCHMSA-N 475.549 1.959 0 40 JDAB 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CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1ccccc1 14186293 LZSBRQUAMOUQBW-UHFFFAOYSA-N 459.568 1.813 0 40 JDAB Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@H]2CC(=O)NCc1ccc2c(c1)OCO2 16050900 OQBJPTUGUTZEPY-INIZCTEOSA-N 462.462 1.066 0 40 JDAB Cc1ccc(S(=O)(=O)NC(=O)OCCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 16310252 IMEVBGPVXIUZQZ-UHFFFAOYSA-N 456.498 1.833 0 40 JDAB CN(C)S(=O)(=O)N1CCN(C[C@@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1 19920667 HZGZFPSYPKFVKC-HXUWFJFHSA-N 482.002 1.735 0 40 JDAB CN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Br)cc1 20030717 JFTBGQUMQXSENR-UHFFFAOYSA-N 476.374 1.033 0 40 JDAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@H]2[C@@H]1C 20466746 SCMVAECNQQOIMJ-ZXPGAGIVSA-N 453.624 1.025 0 40 JDAB biogenic,in-vitro O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)NCc1ccc(CN2CCOCC2)cc1 22783286 XDSZRSCAWKOVHK-UHFFFAOYSA-N 464.610 1.888 0 40 JDAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)ccc21 27914852 BYXAMQWAHYVNPQ-UHFFFAOYSA-N 477.974 1.475 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC(=O)NCc1ccco1 36259578 LKQACFPIQJWNIP-UHFFFAOYSA-N 474.461 1.631 0 40 JDAB O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 58141001 HGJSOMKSWKIRNC-UHFFFAOYSA-N 474.421 1.688 0 40 JDAB CCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337320 LNOSUVFEWQRZQD-UHFFFAOYSA-N 479.990 1.872 0 40 JDAB Cc1c(-n2c(S[C@@H](C)C(=O)NC(N)=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 84459875 KFUQPUYLIVLERF-AWEZNQCLSA-N 478.534 1.859 0 40 JDAB CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 97971597 DBODJJZRZFZBBD-XXYWQWTJSA-N 451.604 1.156 0 40 JDAB biogenic,in-vitro CCOC(=O)N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1 224182496 NWMOHLRUPRYWDS-UHFFFAOYSA-N 459.937 1.907 0 40 JDAB COc1cc(Br)cc(C(=O)N[C@@H]2CCC[C@@H](N3CCN(C(C)=O)CC3)[C@@H]2O)c1O 257212201 CCIHFHBIUGQREL-GPMSIDNRSA-N 470.364 1.339 0 40 JDAB COC(=O)C(=Cc1cc(I)c(OCC(=O)O)c(OC)c1)C(=O)OC 409059687 WWZCYRFHCGWWAD-UHFFFAOYSA-N 450.181 1.493 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9119597 GPCYMPDIYKRMGO-INIZCTEOSA-N 475.571 1.068 0 40 JDAB CN1CCN(c2ccccc2NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)CC1 9223966 VLDKBZFZXFQYLN-UHFFFAOYSA-N 466.571 1.945 0 40 JDAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(C)(=O)=O 9227501 YAVPWHLAFDXDMJ-UHFFFAOYSA-N 452.920 1.944 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 9413723 SMLTYUZQSDQSTF-MRXNPFEDSA-N 489.550 1.247 0 40 JDAB COc1ccccc1CNC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9435338 PVZGGJYXUMMORC-UHFFFAOYSA-N 459.568 1.919 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)CC1 9764225 IVILMWFLZIQVPU-FQEVSTJZSA-N 481.933 1.700 0 40 JDAB O=C([C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCC1 9873360 FLPJGMXCCAWUAZ-HSZRJFAPSA-N 482.533 1.933 0 40 JDAB O=C(CCN1C(=O)COc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 10109526 XCQMGBQWFXYDNS-UHFFFAOYSA-N 469.563 1.824 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 11092956 VFAQVYDOPKCNCK-LJQANCHMSA-N 484.578 1.242 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 12140272 PXNUJROEAYVCHS-OAHLLOKOSA-N 457.961 1.571 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1 12389570 MTUPOMIKOIIORX-UHFFFAOYSA-N 459.549 1.743 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 12688674 NNIUTVVTMCHJMP-SFHVURJKSA-N 480.612 1.807 0 40 JDAB O=C(CN1CCN(C(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)CC1)N1CCOCC1 12985707 SCMMSIWFAKYWIP-LJQANCHMSA-N 471.627 1.479 0 40 JDAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C(N)=O 13721945 XXVNLFMCOWYQKI-UHFFFAOYSA-N 467.525 1.298 0 40 JDAB CC(C)CN1CCO[C@@H](CNC(=O)Cn2ncc(Br)c(Br)c2=O)C1 14189273 WZNBXWSMCDKEHF-NSHDSACASA-N 466.174 1.241 0 40 JDAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16021369 PGTOZFXSRUKCPY-YQYRJILISA-N 470.888 1.665 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@H]1CCS(=O)(=O)C1 16046955 UXPJSFAMVXPRBW-QFBILLFUSA-N 460.556 1.447 0 40 JDAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CCO)CC2)s1 20414503 HMBZVWTYFQGRQO-UHFFFAOYSA-N 473.642 1.582 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccco1 20465438 FYEPHQYEFPIADU-FUMNGEBKSA-N 469.460 1.340 0 40 JDAB biogenic,in-vitro COCCN(C(=O)COC(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21979103 MBQHEALDHDNZBV-UHFFFAOYSA-N 499.549 1.120 0 40 JDAB CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@]3(C)CCS(=O)(=O)C3)C2=O)cc1OCCC 24849460 UWAJDULASCBEOB-JOCHJYFZSA-N 495.554 1.253 0 40 JDAB Cc1cc(C)cc(OCCN(C)C(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1 30894185 KBWCIKMLWACBOH-IBGZPJMESA-N 480.608 1.920 0 40 JDAB Cn1c(=O)c2ccc(C(=O)NC[C@@H](c3c(F)cccc3Cl)N3CCCC3)nc2n(C)c1=O 31890434 YEERRDYEBZKZRD-KRWDZBQOSA-N 459.909 1.992 0 40 JDAB O=C1NC(=O)[C@H]([C@H]2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)N1 40158533 DVZRHVFVCVZETQ-RXVVDRJESA-N 476.599 1.631 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N4CCc5ccccc54)c(=O)c3s2)C1 67226338 ISAQTKJGIJFJPQ-MRXNPFEDSA-N 466.567 1.795 0 40 JDAB CC[C@@H](NC[C@@H](O)CN(c1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O 95117139 CKYDTTXPYPONBJ-TZIWHRDSSA-N 463.556 1.962 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc12 105691473 LUEXQILLUDSFOP-TUFGIGEDSA-N 454.483 1.849 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222841803 NSDINNLEGSQJRI-MRXNPFEDSA-N 493.582 1.642 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223220753 FAGJDBGTUQWLLA-SFHVURJKSA-N 479.530 1.874 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224222046 JUVFMOXFHXASKJ-UHFFFAOYSA-N 491.538 1.176 0 40 JDAB O=C(COc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCOCC1 257249303 JHPIQXFZLFORAT-MUUNZHRXSA-N 494.636 1.683 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)cc2)CC1=O 408657906 PUNUSRIPAKAUKD-OAHLLOKOSA-N 455.467 1.687 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1 932521 FUSMNQDHBPVOCT-UHFFFAOYSA-N 459.528 1.922 0 40 JDAB O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 6147856 ZYDNYDXHRCSGQL-UHFFFAOYSA-N 458.496 1.239 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2C[C@@H](O)COc1ccccc1 8996316 LNHVDRKRYQRZJE-LJQANCHMSA-N 476.537 1.190 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N3CCN(c4ccc(O)cc4)CC3)CC2)cc1 9207385 CVODZIXOLBCHGO-UHFFFAOYSA-N 472.611 1.746 0 40 JDAB Cc1cc(C(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1[C@@H]1CCS(=O)(=O)C1 9593437 WUKWMTYMUOPJIE-HUUCEWRRSA-N 486.641 1.470 0 40 JDAB Cc1c(C(=O)OCC(=O)NC(=O)NC[C@H]2COc3ccccc3O2)sc2nc3n(c(=O)c12)CCC3 9957002 VIFGSFNZNSCHMF-ZDUSSCGKSA-N 498.517 1.535 0 40 JDAB COCCN(C(=O)COC(=O)/C=C/c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9963776 DYWCGTFQNINSBL-OUKQBFOZSA-N 478.505 1.403 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031099 PTYVAGLVMBXNEI-CQSZACIVSA-N 455.485 1.445 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)C(C)(C)C)CC2)cc1OCC 12889018 HOXDUTBLGIOYJM-INIZCTEOSA-N 469.604 1.868 0 40 JDAB COCCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 12911034 ORVJORCDWUOCMX-FQEVSTJZSA-N 485.562 1.144 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 16638121 HPIDPWSMBYNNOA-UHFFFAOYSA-N 469.567 1.916 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1 22793499 LHGVDABMRGMEPV-UHFFFAOYSA-N 481.553 1.979 0 40 JDAB Cc1ccc2ncc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)c(=O)n2c1 23055946 UBNJLHBADJWFQW-UHFFFAOYSA-N 491.367 1.912 0 40 JDAB Cn1ncc2c(N3CCN(C(=O)CCNS(=O)(=O)c4cccc(Cl)c4)CC3)ncnc21 23463212 URDQQBQKXOSPRJ-UHFFFAOYSA-N 463.951 1.034 0 40 JDAB O=C([C@@H]1CN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)c2ccccc2O1)N1CCOCC1 29448371 RIRCGNZKONSYEI-FQEVSTJZSA-N 474.473 1.796 0 40 JDAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 57303706 GFZLFFKPNWHOPA-FQEVSTJZSA-N 454.552 1.858 0 40 JDAB C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773719 YDPLLWIBBYPMMV-DENIHFKCSA-N 476.581 1.172 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1 100288464 OJUINJYPGKFTAQ-HNENSFHCSA-N 453.567 1.635 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21 100877683 YRGVNTFLWBUSBU-BLRPHQBRSA-N 477.520 1.181 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1OC 223894336 LCSQPECTEVZINQ-AWEZNQCLSA-N 470.569 1.605 0 40 JDAB Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cnc5c(N)nc(N)nc53)CO4)cc2[nH]1 257202938 ANYOHYZXPAPTAO-UZUQRXQVSA-N 491.556 1.563 0 40 JDAB Cc1cccc(S(=O)(=O)N[C@H]2CCOC[C@]23CC(C(=O)NCCc2ccccc2)=NO3)c1 306137363 QUDYEMCWBMFFOK-JTHBVZDNSA-N 457.552 1.936 0 40 JDAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)cc1 408655744 LYCNUTGJDILHQP-QGZVFWFLSA-N 497.504 1.937 0 40 JDAB CN1CCN(CC(=O)N2CCC[C@@H](CO)C2)CCOc2ccccc2Oc2ncccc2C1=O 643575522 JXUHBEGEPMRYME-LJQANCHMSA-N 468.554 1.871 0 40 JDAB CCOc1ccc2c(S(=O)(=O)N3CCOCC3)cccc2c1S(=O)(=O)N1CCOCC1 1926188 FTYJTJWIXXKGME-UHFFFAOYSA-N 470.569 1.280 0 40 JDAB N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 8761994 XHGIWCXAACQYGK-RBUKOAKNSA-N 455.515 1.357 0 40 JDAB biogenic CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCn2nnc3ccccc3c2=O)c1 8825076 GFSKUQOIQMHJKD-UHFFFAOYSA-N 457.512 1.457 0 40 JDAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2 9409874 LZOQZMKXWCOUTB-UHFFFAOYSA-N 473.551 1.639 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(N2CCCC2=O)cc1 9466268 JQFXYUUQFRQNAF-UHFFFAOYSA-N 489.550 1.860 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccc(F)cc3)CC1)n2CCCSc1ncccn1 9518732 QPGACNATCYDXHB-UHFFFAOYSA-N 496.572 1.861 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O[C@@H](C)C(=O)N1CCOCC1 9540473 OFCFVGRHZKVQMX-XJKSGUPXSA-N 466.478 1.799 0 40 JDAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)c(C)n23)n(C)c1=O 9829518 RSNQTWUFYWIBFK-UHFFFAOYSA-N 453.499 1.969 0 40 JDAB O=C(COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1C(=O)NC1CC1 10022193 JWOTUFNVNDLUJQ-UHFFFAOYSA-N 484.534 1.579 0 40 JDAB O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)C1=CC=CN2CCS(=O)(=O)N=C12 12786733 GXFTWKBAPKSVEK-CQSZACIVSA-N 490.607 1.972 0 40 JDAB COc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1S(=O)(=O)NCCCN1CCOCC1 12892163 MPNQXOFWKSIGOW-FQEVSTJZSA-N 489.594 1.949 0 40 JDAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)NCN1C(=O)c2ccccc2C1=O 13572648 XIPXFHBKORDVNK-LSDHHAIUSA-N 482.587 1.655 0 40 JDAB CCCn1c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O 14248943 XRCURHYTVOMCDR-CYBMUJFWSA-N 455.562 1.122 0 40 JDAB O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16020369 QCWOALXBNDMMTD-GHCZAOPSSA-N 451.454 1.654 0 40 JDAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)on2)c1 17135572 TUBPWMPHTWSALM-UHFFFAOYSA-N 453.484 1.570 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 17169502 ASGCDKJZHZIQQM-XMMPIXPASA-N 498.603 1.039 0 40 JDAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)cc1 17315126 GESCLYKDABHOPO-UHFFFAOYSA-N 484.582 1.984 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 20611285 APMNJQBDRKMCMF-NRGSMNHXSA-N 496.951 1.843 0 40 JDAB biogenic COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3OC)CC2)cc1 20803016 YDQXKRJELCDFNP-QFIPXVFZSA-N 495.580 1.182 0 40 JDAB CCCn1c(CN2CCc3cc(S(N)(=O)=O)ccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 27550955 ANLUNOIGCVCYMG-UHFFFAOYSA-N 477.612 1.907 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 38784321 YASLSTCMSVFOFU-HSZRJFAPSA-N 477.565 1.367 0 40 JDAB CS(=O)(=O)N1C[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Oc2ccccc21 38852695 LBQQFJYLFULSGT-OAQYLSRUSA-N 459.524 1.287 0 40 JDAB COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414684 ORFASPJIBGHOSR-HXUWFJFHSA-N 454.483 1.527 0 40 JDAB COc1ccc(OC)c(CC(=O)N2CCC[C@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)c1 57730247 AMOGTRSGPBIWME-AWEZNQCLSA-N 459.528 1.494 0 40 JDAB CCN(C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 59919484 FGCQICKEVLSWHF-UHFFFAOYSA-N 496.999 1.996 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 101269927 BHUSXOJVEMCTOU-PBWVOLNLSA-N 456.861 1.670 0 40 JDAB CC(C)CN(C(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 101636615 NVAWASFEMMTIFR-HRCADAONSA-N 459.547 1.104 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225432396 NLXLOQKBDCLENT-OAHLLOKOSA-N 468.526 1.741 0 40 JDAB COc1ccc(C)cc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1 408614012 ZQWROJQMBVVSOT-UHFFFAOYSA-N 461.584 1.956 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c1 409321859 HPUVGUQIPIXIMA-UHFFFAOYSA-N 450.469 1.673 0 40 JDAB COCCNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)CC=CCN(C(C)=O)[C@H](CC(C)C)CO2 1615192656 ZXZQHOYGISIPBQ-LJQANCHMSA-N 481.615 1.895 0 40 JDAB O=C1NCCNC(=O)[C@]2(CC=CCOc3ccccc31)CCCN(C(=O)Cn1cccn1)C2 2037818729 UQRSPGJCAKGSPL-XMMPIXPASA-N 451.527 1.377 0 40 JDAB O=C(CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O)NC[C@]1(O)CCCN(c2ccc(F)cn2)C1 2037880133 FSXLEKPKSWOJCQ-DHIUTWEWSA-N 473.480 1.322 0 40 JDAB Cn1c(=O)c2c(nc(SCC(=O)NC[C@H]3CCCO3)n2Cc2ccc(F)cc2)n(C)c1=O 1340243 NBTNNSDMHMNUIE-OAHLLOKOSA-N 461.519 1.008 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)C2=O 3299815 RJQBNVPWHSJMFG-BTYIYWSLSA-N 482.990 1.674 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 9126599 GJCMPSFDXTZWFO-KRWDZBQOSA-N 491.547 1.515 0 40 JDAB NC(=O)Cn1c(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)nc2ccccc2c1=O 9379485 IZOMSJLWQUGGRJ-UHFFFAOYSA-N 495.540 1.731 0 40 JDAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9477298 KCGFLJZUXMFYSN-NBGIEHNGSA-N 481.574 1.986 0 40 JDAB Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1 9491176 NTOLFCSTYUWPLI-UHFFFAOYSA-N 461.327 1.518 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 9540593 LLMLLEUCUCERDL-UHFFFAOYSA-N 470.525 1.288 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9592245 PLWVGIQOXJMZGF-SWBPCFCJSA-N 458.847 1.802 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 9764204 BXTSDGGALQTERX-JOCHJYFZSA-N 457.552 1.606 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)NC(=O)NC1 12978889 UGSXDBRTIILKFG-UHFFFAOYSA-N 451.501 1.148 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)cc1 13003649 GWLFGESQIBIVFP-UHFFFAOYSA-N 455.627 1.836 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCN(C)C 13625549 AHBVGTJBQRXJOM-VFNWGFHPSA-N 458.559 1.963 0 40 JDAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14068739 BTNXHIDOAGYTSM-FQEVSTJZSA-N 451.552 1.879 0 40 JDAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc2c(c1)OCCO2 20573982 LQUYOAKKIMCJHO-UHFFFAOYSA-N 472.567 1.566 0 40 JDAB Cc1cnc2c(S(=O)(=O)N3CCN([C@@H](C)C(=O)Nc4ccc(C(N)=O)cc4)CC3)cccc2c1 24669614 HCPIZWNLIJRQEZ-KRWDZBQOSA-N 481.578 1.976 0 40 JDAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1 31408105 JERSLWKBIQOJSS-INIZCTEOSA-N 460.494 1.645 0 40 JDAB CCCOc1c(Br)cc(/C=c2/s/c(=C\C(=O)OCC)n(CC(N)=O)c2=O)cc1OC 33504827 MDWCLWOGRNNIKO-SHHJDNOCSA-N 499.383 1.127 0 40 JDAB COC(=O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1ccccc1 40151441 ZHEYQRNCOQRQSL-UHFFFAOYSA-N 479.986 1.848 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)C1 60059842 SINYPNGHYXTJJT-ZIAGYGMSSA-N 452.515 1.639 0 40 JDAB COc1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@H]3C2=O)cc1OC 79478584 XCAGESCLQNEERK-NUJGCVRESA-N 454.460 1.887 0 40 JDAB CCOC(=O)c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 100251670 QBSWHODZFGWCCU-DOWNOZBLSA-N 477.853 1.782 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)cc1 102228418 YNCOWJDTNAWQPA-OALUTQOASA-N 461.540 1.078 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 107913727 YJFZFCJZWKCSLL-BOCITWAFSA-N 461.518 1.898 0 40 JDAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 222896049 UTBFORTYZDZOGH-MRXNPFEDSA-N 465.547 1.759 0 40 JDAB CC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1 257294558 QURUJDBGBCPYPU-UHFFFAOYSA-N 496.582 1.906 0 40 JDAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1I 408548969 OLBYZYOSDJMIPG-KPKJPENVSA-N 488.234 1.299 0 40 JDAB COc1ccc(S(=O)(=O)N(CCCCCC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575426220 OTHWKRLFSHFCDK-OAHLLOKOSA-N 476.573 1.476 0 40 JDAB CCOC(=O)N1CCC(N2CCN(C(=O)COC)C[C@](O)(COc3cccc(F)c3)C2)CC1 585284241 WADKZJZCXGSONL-QHCPKHFHSA-N 467.538 1.347 0 40 JDAB O=C(CN1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1)N[C@H]1CCSC1=O 643554364 HKRDHIZGHKJBGY-FDDCHVKYSA-N 461.584 1.127 0 40 JDAB COc1c2c(c(Br)c3c1[C@@H](CC(=O)NCCN1CCOCC1)N(C)CC3)OCO2 1547139397 PFQBLKOXKHGQOZ-CQSZACIVSA-N 470.364 1.554 0 40 JDAB biogenic Cc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 2138012 FDQTYFHYFQDKAU-YVMWEGPTSA-N 477.473 1.509 0 40 JDAB biogenic Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)s1 2798287 JKSGJOGGZPWNTE-PBHICJAKSA-N 462.578 1.920 0 40 JDAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 8427580 LQUOFIYDQCWQOO-NRTGNBEESA-N 450.241 1.714 0 40 JDAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)NC[C@H](C)O)c(C)c32)c1C 8877521 HZTGRLYSBUPUJB-LBPRGKRZSA-N 471.510 1.045 0 40 JDAB biogenic CC(C)[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8880219 KTMCNNPHLKPMRD-HXUWFJFHSA-N 493.538 1.237 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C 9120475 RCQCHUKOGIXXDR-UHFFFAOYSA-N 451.501 1.854 0 40 JDAB CCOc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCCC1 9252515 FRDPQJNTRLTVJD-UHFFFAOYSA-N 472.527 1.863 0 40 JDAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2)C1 9716250 YSICCXYPNLWSOD-HUUCEWRRSA-N 497.595 1.322 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 9766956 VMHAZBZFZWWUDP-UHFFFAOYSA-N 464.544 1.673 0 40 JDAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1 9994372 WPTWUWMIWCQAJM-UHFFFAOYSA-N 498.609 1.952 0 40 JDAB COCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)nc2ccccc21 10622533 OPUVCMFGKKPRPZ-UHFFFAOYSA-N 493.611 1.913 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)O 12886274 WXZHZRKNDDNTEA-LRGYGIHKSA-N 494.548 1.594 0 40 JDAB biogenic COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 12985843 LBRSWFBUYMHENZ-XHSDSOJGSA-N 475.011 1.647 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O 13111065 OFABGOUYXWMBSP-WBKMXMRLSA-N 462.591 1.384 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)c1=O 13128229 XCYDPJVUWFPTEQ-KRWDZBQOSA-N 465.554 1.869 0 40 JDAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1=O 13149582 HBGZWKGQHVNOIF-CQSZACIVSA-N 469.450 1.711 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc1 13944915 XTLDJFJYVJGJQL-QGZVFWFLSA-N 472.542 1.704 0 40 JDAB Cc1nc2sccc2c(=O)n1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 14241130 NYKBXOXAUHXIBW-UHFFFAOYSA-N 457.537 1.698 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@@H]1c1ccco1 18354004 UIWFIOMCYHCNDT-BIENJYKASA-N 471.466 1.335 0 40 JDAB CCC[C@H](C(=O)NC1CCCC1)N(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 19941103 VSMVIKUFXPVYSY-HXUWFJFHSA-N 487.605 1.630 0 40 JDAB CN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21941952 LCTVHVNAGWUOIU-UHFFFAOYSA-N 466.538 1.890 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)CCCn3c(C)csc3=O)CC2)cc1 22379490 RSKBQQYVBFSYKJ-UHFFFAOYSA-N 453.586 1.977 0 40 JDAB O=C(Nc1cccc(-c2nnco2)c1)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 23146728 RCSJGRMNWDHJDF-INIZCTEOSA-N 462.509 1.454 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 23324535 VAVBUPQBEBBOMR-UHFFFAOYSA-N 490.582 1.663 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 23731080 VNHJYTMHWOEUKV-SBUREZEXSA-N 460.600 1.940 0 40 JDAB CC(C)CN1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 25139869 FAILHCROPVIOQL-JOCHJYFZSA-N 478.659 1.938 0 40 JDAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cn1 25764980 KCUQMQHWOAZMRF-UHFFFAOYSA-N 459.572 1.778 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCCCC4)CC2)cc1C(N)=O 28744887 UZIYQEDXSJDILT-UHFFFAOYSA-N 464.613 1.991 0 40 JDAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H]1CCCO1 36584616 JJEKIKXGXBDXQY-UGXKVIGPSA-N 451.589 1.571 0 40 JDAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4cc(OC)ccc4OC)cnc32)c1 40478124 NADPHYQEOYBXGD-UHFFFAOYSA-N 450.455 1.701 0 40 JDAB CNC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@@H]3C2=O)c1 95475882 WTJWQWIBOHNIMW-BQFCYCMXSA-N 465.487 1.533 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223991745 IHHYSFXQNWUNAT-GOSISDBHSA-N 476.599 1.861 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)s1 224284257 ABYOQEKEFIFHKZ-UHFFFAOYSA-N 474.586 1.997 0 40 JDAB Cc1cc2nc(C)n(CC(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)c2cc1C 257247271 IYFNAOFTVDQZGG-MTJJIEKYSA-N 478.557 1.269 0 40 JDAB C[C@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccc2c(c1)CCC(=O)N2 553300390 IREFGXNIGXZZJM-ZDUSSCGKSA-N 456.524 1.828 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O 575424507 ASJXWEWIHGAPSW-ZWKOTPCHSA-N 468.553 1.002 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(Cc2ccc(OCCF)cc2)CCCCOC[C@H](O)[C@@H]1O 643585293 WLMGGDKYTIBZHE-HJOGWXRNSA-N 470.582 1.623 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1cccnc1 3641227 WNHRHUBSSDBQFC-HXUWFJFHSA-N 459.384 1.314 0 40 JDAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)cc1 6577906 CFWSBYACLPULST-UHFFFAOYSA-N 470.555 1.784 0 40 JDAB Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Cl)cc3)cc21 8604819 YOSKRLXBQZFIPC-UHFFFAOYSA-N 464.931 1.528 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3ccc(OC)cc3[nH]2)c(=O)[nH]c1=O 8759264 VANYRHXOJFDIFD-UHFFFAOYSA-N 476.559 1.576 0 40 JDAB CS(=O)(=O)c1cc(I)cc(I)c1OCC(=O)O 8873227 PNZQYKQAOMMEEX-UHFFFAOYSA-N 482.033 1.763 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCCC2)ccc1F 9577891 UCHIZEMQSFPFKR-LJQANCHMSA-N 455.552 1.826 0 40 JDAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 12554681 DPRXRUQVALYRJW-UHFFFAOYSA-N 451.556 1.899 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 12620642 SLDQRSMMJXGSMS-UHFFFAOYSA-N 493.582 1.754 0 40 JDAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12785987 JAGAHUGNXBOCMZ-WBVHZDCISA-N 492.554 1.959 0 40 JDAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12990545 ZUUWXBIIMSOTFJ-SFHVURJKSA-N 462.641 1.807 0 40 JDAB Cc1ccccc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1=O 13109896 DSGCWHQYDHEXEP-LJQANCHMSA-N 471.535 1.405 0 40 JDAB CCOc1ccc(C2=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3S(=O)(=O)N2)cc1OCC 15682409 HUEYYMILCAUDMJ-UHFFFAOYSA-N 495.579 1.875 0 40 JDAB Cn1c(-c2ccncc2)nn(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1=S 19078110 DPCFFMAEKFZNNQ-UHFFFAOYSA-N 488.624 1.982 0 40 JDAB CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1cccs1)N1[C@H]3C(=O)N(CC)C(=O)[C@@H]3[C@H](c3cccs3)N21 19171753 SVAQKVSUTSVFQJ-CKYTUPMTSA-N 470.576 1.885 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CSc2nnc3nc(C)cc(C)n23)cc1 19819752 BQRFCNPPQJNYAV-SFHVURJKSA-N 495.565 1.392 0 40 JDAB COc1ccc(OC)c(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 20030487 WWKXIFBXVXSLLH-UHFFFAOYSA-N 493.582 1.690 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20610604 WDHLJWGPWDLVFW-BEBLALHPSA-N 455.898 1.650 0 40 JDAB Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1 20815379 BPSUQIFCLUBEMW-UHFFFAOYSA-N 489.374 1.533 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C(=O)N2CCN(C)CC2)cc1 22996746 BFJIFNQIIQGBIQ-UHFFFAOYSA-N 473.555 1.091 0 40 JDAB O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613316 LEYCIJXFXAQQRQ-UHFFFAOYSA-N 461.987 1.859 0 40 JDAB O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccccc2S(=O)(=O)N2CCOCC2)CC1 25009004 QFLGNOZGCBBMMV-UHFFFAOYSA-N 479.505 1.584 0 40 JDAB O=C(CN1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCC1 35334139 FIAWXNNQRIKDLA-UHFFFAOYSA-N 489.576 1.249 0 40 JDAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 35392828 WSGVWBBLAVMNSJ-XOBRGWDASA-N 451.483 1.167 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@@H]2CS[C@]3(C)CSCC(=O)N23)CC1 40149038 KLGXMWIXWPHOCL-HTAPYJJXSA-N 462.641 1.793 0 40 JDAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCOCC1 62645737 UQOJXADDIXKEKH-LJQANCHMSA-N 488.610 1.871 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222977498 XKBFXXAHBRLIJK-HNNXBMFYSA-N 461.515 1.914 0 40 JDAB COC(=O)c1ccc(CS(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224239755 WWMHLOGECYQSDB-UHFFFAOYSA-N 456.542 1.222 0 40 JDAB C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@@]4(O)[C@H]5C[C@H](O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@H]34)[C@]2(C)O)C1 248332059 IDFMBIWPULRZOJ-VHQXBRKCSA-N 463.659 1.764 0 40 JDAB biogenic,in-vitro COc1cccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)c1 408618083 CMCNJVDHYSLNHU-UHFFFAOYSA-N 477.583 1.656 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 604419275 FWLTZHVCPBKINQ-LIPZTHLHSA-N 476.533 1.382 0 40 JDAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CNS(C)(=O)=O)CC2)C1=O 643554348 HAWSADXWKXJFRW-UHFFFAOYSA-N 465.616 1.798 0 40 JDAB CC(C)c1ccnc(N2CCN(C(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)CC2)n1 1567298794 OWFRENDVLNAWPW-WIYYLYMNSA-N 455.534 1.592 0 40 JDAB COc1cc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)COc4ccccc4)CO[C@H]23)cc(OC)c1 4222848 DNBRQDQQINPOGM-YVNJGZBMSA-N 458.467 1.982 0 40 JDAB biogenic,in-vitro COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc5c(c4)OCO5)CO[C@H]23)cc1 4259747 WGEZPVFSFDVKCA-XAMWDVODSA-N 467.438 1.340 0 40 JDAB biogenic,in-vitro COc1ccc([C@H](C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1 6134226 IRLQHQSYXGBNKQ-QGZVFWFLSA-N 463.560 1.171 0 40 JDAB O=C(CSC1=NN/C(=C2\C=c3ccccc3=N2)N1c1ccccc1)NCCN1C(=O)CSC1=O 9127163 LJUWDOUPKJLGDF-UZYVYHOESA-N 492.586 1.195 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)Nc1sccc1C(N)=O)c(=O)n2Cc1ccccc1 9338061 TUFZUJBQWGLVHY-UHFFFAOYSA-N 452.496 1.227 0 40 JDAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9481704 KDSKMGFRODZXGJ-UHFFFAOYSA-N 452.540 1.688 0 40 JDAB Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](CO)NC(=O)c1ccccc1 9594216 GHUQLDHXHFAQCQ-MRXNPFEDSA-N 455.496 1.708 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(N)=O)N(NC(=O)CCc3ccccc3)C2=S)cc1 9892343 LKILYHNNJJSHNR-GOSISDBHSA-N 468.535 1.705 0 40 JDAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CN3CCN(c4cccc(Cl)c4)CC3)C2=O)c1 12606367 HESWCTIKWJNPCZ-HSZRJFAPSA-N 471.945 1.969 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 12772161 RZIWKBIMLXDLNN-LJQANCHMSA-N 490.582 1.733 0 40 JDAB O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 12883426 VIKKRIPDMMYURS-GGMMCWFTSA-N 497.891 1.854 0 40 JDAB biogenic C[C@H](OC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)C(=O)N1CC(=O)Nc2ccccc21 12945716 UZYFMHQRYQYIJL-DOTOQJQBSA-N 487.534 1.675 0 40 JDAB O=C1NCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164581 WEONFZWDSUYHHY-WFNSPDMASA-N 476.533 1.494 0 40 JDAB Cc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nn12 14693546 SMLNAGRBNIJQSJ-UHFFFAOYSA-N 454.434 1.598 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(C)c3)CC2)cc1 19797319 RRMKDIBKPBYWCO-GOTSBHOMSA-N 491.635 1.715 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccc(Cl)cc1 20676592 WBHXUVZSIXRCIC-IBGZPJMESA-N 470.961 1.213 0 40 JDAB O=C(c1ccc(N2CCOCC2)nc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 22226483 LLGUBXGHIBXSMC-UHFFFAOYSA-N 488.566 1.226 0 40 JDAB CS(=O)(=O)N1CCCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1 24781007 HWDONZDKPAFHMM-UHFFFAOYSA-N 457.350 1.043 0 40 JDAB CCOC(=O)c1cccc(OC[C@H](O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 28664691 FFOBAOOJZRZYFP-AUSIDOKSSA-N 470.522 1.587 0 40 JDAB COC(=O)c1sccc1-n1nnnc1C1(N2CCN(C=O)CC2)C2CC3CC(C2)CC1C3 35170793 DFKWFZSPNOHICP-UHFFFAOYSA-N 456.572 1.936 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1 36007515 GLWRNZFZGQSOCS-JVNDIYRMSA-N 470.935 1.091 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1CC(=O)N(c3ccccc3F)C1)n2C 58208903 OMPQWUNRNDUGQM-ZDUSSCGKSA-N 457.462 1.459 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222851627 XORLDXSJLFVYTB-MRXNPFEDSA-N 475.567 1.827 0 40 JDAB CCOC(=O)N1CCN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 223428399 VUZSTIFQJJEYQV-UHFFFAOYSA-N 455.533 1.305 0 40 JDAB CC(=O)N[C@@H]1[C@H](OCc2cccc(Br)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239274988 BAWKASVQYQUJCP-FDKIHUSFSA-N 516.341 1.622 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1C 575422131 MIZZIPLQMNXMCM-RYUDHWBXSA-N 463.792 1.234 0 40 JDAB CC(=O)N1CCC(CC(=O)N2CCN(S(=O)(=O)C(C)C)CC2)(N2Cc3ccccc3C2=O)CC1 1565524695 SWANZIQUEWLPIZ-UHFFFAOYSA-N 490.626 1.296 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)C1CCCCC1 1840640 BMLPETBEZSXYHD-HXUWFJFHSA-N 450.417 1.991 0 40 JDAB Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]c(=O)c1NC(=O)c1ccco1 2712483 NDSYLOOERSGKQI-UHFFFAOYSA-N 454.512 1.638 0 40 JDAB COc1ccc(OC)c(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c1 3295674 NREFZJOCYGOYCA-BUXKBTBVSA-N 471.915 1.811 0 40 JDAB COc1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C 3323852 YNKQYMXBIRBMPK-MRXNPFEDSA-N 466.512 1.681 0 40 JDAB Cc1cccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 3385069 SPWWRJYHUQUQNG-UHFFFAOYSA-N 458.569 1.596 0 40 JDAB CC1(C)[C@@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O 4064870 YAAZDVWYKQUGLX-OPOPYRBSSA-N 481.785 1.705 0 40 JDAB Nc1nc(SCc2ccc(Br)cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4722775 ACESJTDCKDSICF-MZXFEWSRSA-N 468.333 1.075 0 40 JDAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1 8680712 DRTKQWHEBWYPMA-JOCHJYFZSA-N 463.542 1.503 0 40 JDAB O=S(=O)(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9120439 KQKSXFLRUGUTRO-OVCLIPMQSA-N 450.538 1.765 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1=O 9255082 KHFIKZCRVSLWKX-FQEVSTJZSA-N 481.433 1.338 0 40 JDAB O=C(Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21)NC[C@@H]1CCCO1 9409681 KSKSKNZEZUJRON-INIZCTEOSA-N 474.514 1.688 0 40 JDAB Cc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 9440372 UGDUEYUXLLQXMS-UHFFFAOYSA-N 464.515 1.671 0 40 JDAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 9492459 DAJZSKBFDDHDQJ-MQMQVCBVSA-N 497.664 1.705 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC2=CCCCC2)cc1OC 9577168 JRTQFVWYJCRFOH-NRFANRHFSA-N 495.598 1.564 0 40 JDAB Cn1cccc1C(=O)NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9634010 VHAXZSDHZNNQLB-FQEVSTJZSA-N 459.458 1.732 0 40 JDAB C[C@@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9711983 QPLZBRSMGLWFNI-CYBMUJFWSA-N 451.574 1.833 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O 9730328 DADIWRIJMWRULY-PVZLXXAKSA-N 474.583 1.632 0 40 JDAB O=C(COc1ccc(Cl)cc1Cl)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1 12164453 CNPMXUAIFZCUHL-UHFFFAOYSA-N 488.397 1.821 0 40 JDAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 12543007 ZJLAXLRZHNMRCQ-UHFFFAOYSA-N 497.669 1.722 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c1C 12622028 HLXIMHXPDGBKJZ-YWZLYKJASA-N 486.974 1.859 0 40 JDAB NS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C(=O)O)ccc1Br 12856576 SLBQJSFAWWDJDL-UHFFFAOYSA-N 461.315 1.546 0 40 JDAB C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)O)[C@@H](C)O 12887264 JOJHJQQTCUISGK-JZXOWHBKSA-N 477.558 1.410 0 40 JDAB biogenic CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12909543 FUHFAMJCJZGSAB-UHFFFAOYSA-N 499.549 1.624 0 40 JDAB Cn1c(N)c(-c2c(-c3cc(Cl)sc3Cl)[nH]c3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O 13570607 DLEMKHKNSCZEER-UHFFFAOYSA-N 483.337 1.247 0 40 JDAB CCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 13576778 ZUJIADOVEQWLPM-CLOONOSVSA-N 457.490 1.829 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O 14245527 SUZXZLWBZGVLBL-UHFFFAOYSA-N 486.550 1.256 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccccc2F)CC1 15631426 NLJZXPNZUGCUIV-UHFFFAOYSA-N 463.531 1.818 0 40 JDAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 17054114 XZVXUZHMKIRPQD-UHFFFAOYSA-N 476.942 1.266 0 40 JDAB O=c1nc2n(c(O)c1[C@H](c1ccc3c(c1)OCO3)c1c(O)nc3n(c1=O)CCS3)CCS2 17123055 SCPJXVZKCMLYPM-GFCCVEGCSA-N 472.504 1.332 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc(-c2ccccc2)[nH]n1 18748488 VWHNRDXNJHNSOE-UHFFFAOYSA-N 454.508 1.767 0 40 JDAB CN1CCN(NCCN2CCC[C@@H](OC(=O)C(O)(c3ccccc3)c3ccccc3)C2)CC1 19170043 KXDJEJRMTFYUQC-XMMPIXPASA-N 452.599 1.682 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 21707646 RFXASAUFXBZIRA-SFHVURJKSA-N 482.584 1.284 0 40 JDAB O=C([C@H]1CSCN1C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N1CCOCC1 31651107 ANPVZJRESJMVTP-QGZVFWFLSA-N 489.566 1.126 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1 32819241 HUMPWESJUTWHEU-UHFFFAOYSA-N 474.564 1.271 0 40 JDAB C[C@H](OC(=O)CCn1cnc2ccccc2c1=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32850586 UMBUNUHHWBGHMX-SFHVURJKSA-N 498.561 1.251 0 40 JDAB COc1ccc(NC(=O)C(=O)NCc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCCCC1 32937301 XFHOQQLHDUREOV-UHFFFAOYSA-N 490.586 1.443 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)C1=O 35268081 XDIPVNHLDRTHMG-RUZDIDTESA-N 463.538 1.419 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)c(OC)c1 48326370 GAYZACFAHGSSFX-HIFRSBDPSA-N 455.467 1.726 0 40 JDAB CN(CCCc1cc(-c2ccc(F)cc2)[nH]n1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 69949290 CKKBCMBSFTZJBC-UHFFFAOYSA-N 457.487 1.999 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1OC 224623528 UOLMFOYNQOIEKH-UHFFFAOYSA-N 475.567 1.763 0 40 JDAB C[C@@]1(O)CN(C(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)CC[C@H]1n1cnc2c(N)nc(N)nc21 257323309 WJPPJSOPUFGEMZ-CWTRNNRKSA-N 475.435 1.724 0 40 JDAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@H](CO)C(=O)O)C3=O 1775963741 BDJOBHCJAFRCME-QEBJAHJVSA-N 489.565 1.671 0 40 JDAB biogenic,in-vitro COCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)Nc1ccc(Br)cc12 1786656 ZMRIDJVDTHSNPJ-IBGZPJMESA-N 467.272 1.476 0 40 JDAB biogenic CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)CC)CC2)cc1 4399671 UCJGPAVDGPBETA-QGZVFWFLSA-N 493.673 1.296 0 40 JDAB Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1 6281110 LNYFUGBRXLMRKA-DNVCBOLYSA-N 498.565 1.800 0 40 JDAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)[C@]31C 8789738 OQTAMHKNOCDEJY-VGOTVNKLSA-N 456.499 1.826 0 40 JDAB biogenic COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)nc(OC)n1 9139410 ILLWYXGGGZFRGY-FRVJLOGJSA-N 456.480 1.606 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 9222554 ZAEZNMSOISKFPB-OAHLLOKOSA-N 486.550 1.713 0 40 JDAB CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1 9339738 PBVURRRHYQPZOW-KSZLIROESA-N 488.287 1.746 0 40 JDAB CC(C)CN(C(=O)CCC(=O)OCC(=O)c1ccc[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9544798 ZGFLMZRXJZEJPJ-UHFFFAOYSA-N 461.519 1.298 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2nc(C)cc(C)n2n1 9545826 PWPQDYMNPQGWJZ-UHFFFAOYSA-N 450.546 1.731 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(CN2CCCC2=O)cc1 9575672 KXQCIHAAYIUSNV-IBGZPJMESA-N 491.591 1.527 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9576398 YXYAFSWIZYSBEB-NRFANRHFSA-N 475.567 1.216 0 40 JDAB C[C@@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 10239760 PRAHCWRBHWVJMD-OAHLLOKOSA-N 476.507 1.663 0 40 JDAB O=C1C[C@@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c2ccc(F)cc2N1 10497058 AGZDZLHFGPDXKA-LJQANCHMSA-N 461.515 1.730 0 40 JDAB O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(CC(=O)N2CCOCC2)CC1 12507046 ZIRWWOPAAMBCLK-RMKNXTFCSA-N 489.576 1.930 0 40 JDAB O=C(Cn1cnc2sccc2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12676731 VULAOQMWRUFCLM-UHFFFAOYSA-N 450.517 1.520 0 40 JDAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12804866 QZKBGMWXHJNDCE-KSSFIOAISA-N 484.578 1.647 0 40 JDAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)[C@@H](CCC(N)=O)NC(=O)c1ccc(F)cc1 13108848 ACBOQQKAEAEQSJ-OXQOHEQNSA-N 457.502 1.870 0 40 JDAB COCCCN(C(=O)CN1CCCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13134754 TUHRTNHVMUZTMR-UHFFFAOYSA-N 477.565 1.989 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)C1=O 14114739 UBNZHNIWKDQMSE-QHCPKHFHSA-N 450.499 1.335 0 40 JDAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 15306980 NWRCJYUEXZZXDP-LJQANCHMSA-N 475.615 1.429 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969095 RMSPDMFROXPINE-HMSHQKHKSA-N 466.925 1.569 0 40 JDAB biogenic COc1cc(C)c(CN2CCN(C(=O)CSc3nnnn3C[C@H]3CCCO3)CC2)cc1OC 22093230 GLVDWLUZHZCLDN-GOSISDBHSA-N 476.603 1.614 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1CCN(CC(=O)NC2CC2)CC1 22912842 IXGKMNRRKDPVAJ-UHFFFAOYSA-N 489.926 1.652 0 40 JDAB CN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1 22923228 ZQAYTEYEVFMJPE-LEEZEASISA-N 482.654 1.645 0 40 JDAB biogenic,in-vitro COc1ccc(CC(=O)NCCc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 36395625 JOQNXMWXXDCZTM-UHFFFAOYSA-N 484.578 1.803 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)N1CCO[C@H](C)C1 40024246 JOCVXMONFBZPRH-CXAGYDPISA-N 477.377 1.543 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2ccco2)CC1 57945215 GKSAUBZYEAGSSD-KRWDZBQOSA-N 460.556 1.849 0 40 JDAB CCn1cc(C(=O)NCCN(C)C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338599 GTZNXMSOKCOFGL-UHFFFAOYSA-N 462.620 1.322 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C2CCC(Cn3nnc4ccccc4c3=O)CC2)cc1 95480679 KGGFGXCZFSCQBU-UHFFFAOYSA-N 469.567 1.604 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 100776531 ZIAIJGKAYMWSLZ-QFXBJFAPSA-N 484.594 1.293 0 40 JDAB COc1cccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)C2=O)c1 102988068 YHIXCGQEMBWENF-LJQANCHMSA-N 487.534 1.105 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 138894012 UWYIDUYPLMFPRG-OAHLLOKOSA-N 498.492 1.337 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222977436 XKBFXXAHBRLIJK-OAHLLOKOSA-N 461.515 1.914 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224342785 YYQSAUJZCZVDFA-UHFFFAOYSA-N 470.569 1.846 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F 224473773 OHKCYGLTOTXGLA-UHFFFAOYSA-N 474.532 1.213 0 40 JDAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc4c(c3)ncn4C(C)C)C[C@H]2O)c(=O)nc1O 257315086 UZVZAFJAKKBQSZ-WPSZSDGUSA-N 469.542 1.605 0 40 JDAB NC(=O)C1CCN(c2ccccc2NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)CC1 500180650 GGDNOJROQIYUNQ-HSZRJFAPSA-N 475.549 1.803 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)Cn3ccnc3)CCO2)ccc1Cl 585283479 FLKMDOFNCGJDDS-QHCPKHFHSA-N 476.961 1.770 0 40 JDAB CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OCCOC)=C(N)O1 1801142 RWCFRDTXFOCRLT-HSZRJFAPSA-N 474.466 1.037 0 40 JDAB biogenic CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccco2)C2(C(=O)NC(=O)NC2=O)[C@@H]2c3ccccc3C=NN12 2218340 WVIZHSKMPAOOCS-IKGGRYGDSA-N 450.451 1.830 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 2438058 QANRJEPMHHNKPE-UHFFFAOYSA-N 479.368 1.486 0 40 JDAB CCn1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1 2735613 XYZDVVJBYDIGDO-XHDPSFHLSA-N 466.570 1.207 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)C1=O 9365109 XVNCJNGQDVVQAZ-BFUOFWGJSA-N 462.557 1.720 0 40 JDAB O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577964 BAPAYYJYPKNEDP-IBGZPJMESA-N 465.959 1.552 0 40 JDAB CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 9695474 JVAKJVZVDBTRSW-RUZDIDTESA-N 476.441 1.725 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 9834330 AIGCDPHSAGOMHX-WMZHIEFXSA-N 461.584 1.888 0 40 JDAB CCN(C(=O)[C@H](C)n1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C)[C@H]1CCS(=O)(=O)C1 9949308 WVPOGCTVEJUCMY-IRXDYDNUSA-N 486.616 1.510 0 40 JDAB COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1 11726462 SOPOGOIFAHUOAP-UHFFFAOYSA-N 471.535 1.530 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(F)ccc2F)cc1 12140247 WSQSYERUAASGON-IBGZPJMESA-N 467.494 1.443 0 40 JDAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 12774595 PERSILJIYCJWKX-QFIPXVFZSA-N 476.522 1.698 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1 12810847 CPUSQTZUVUHBJK-HDMKZQKVSA-N 464.540 1.275 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 13164748 FMKNLMOOEKMAOT-AOMKIAJQSA-N 477.539 1.141 0 40 JDAB CC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc21 14164237 UJCISKFMXTYKCF-HSZRJFAPSA-N 485.562 1.801 0 40 JDAB CCS(=O)(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(OC)cc4)C3=O)CC2)cc1 18265573 UFPVIYAKPKLVGZ-NRFANRHFSA-N 457.552 1.943 0 40 JDAB Cn1nc(C(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)c2ccccc2c1=O 24573298 KBICQGBXDMPMAG-UHFFFAOYSA-N 485.566 1.186 0 40 JDAB O=C(NCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccc(N2CCCC2=O)cc1 24628160 HCMFWWKQLXQIQT-QFIPXVFZSA-N 492.532 1.054 0 40 JDAB COc1ccccc1[C@H](NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)c1nccn1C 32893090 WJUYJPRRLNHGOI-NRFANRHFSA-N 466.542 1.495 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(-n3c(O)c(O)n(C4CC4)c3=O)c2)cc1 32932366 BMYRRZRULOJSRD-UHFFFAOYSA-N 494.551 1.436 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@@H](c3ccco3)CC(=O)[C@@H](C)[C@@H]24)CC1 100785240 XOYYBFLPFJVFEL-KPNMCXDPSA-N 483.521 1.381 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc21 102912645 FESQFRKEHGAYEN-CALCHBBNSA-N 462.524 1.300 0 40 JDAB CCN1CCN(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 257237101 HFEGFPXQAIJXGU-REWPJTCUSA-N 493.048 1.822 0 40 JDAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CN2CCOCC2)C1)N1CCOCC1 257273802 NIGIRPUVFGKYIY-DEOSSOPVSA-N 480.005 1.909 0 40 JDAB CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCCC[C@@H]1C1CCN(CC(=O)N2CCCC2)CC1 257279102 OFAJSQCUYQHYLM-OAQYLSRUSA-N 489.661 1.219 0 40 JDAB CNS(=O)(=O)c1ccc(CCC(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc34)C2)cc1 257317311 VJFMIRPJZBVPLJ-VWLOTQADSA-N 497.621 1.960 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1OC 408650948 CLCOXPZLFWSZOD-YJBOKZPZSA-N 469.494 1.618 0 40 JDAB COc1ccc(Br)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1 409275664 LBZOWHJPSAARHA-UIVXKWKOSA-N 480.267 1.723 0 40 JDAB COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 409335347 VYIFIHGAFQQANO-UHFFFAOYSA-N 467.569 1.884 0 40 JDAB Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCCNC(=O)c2ccc(Br)cc2)c1 588328998 UAOHQXGIJBXKCW-UHFFFAOYSA-N 486.330 1.608 0 40 JDAB NC(=O)C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)C[C@H]1OC(=O)c1ccccc1 643586957 MUTXMQIBODMTCT-SQGPQFPESA-N 453.470 1.738 0 40 JDAB Cc1cc(OC[C@H](N)CC(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)cc1C 2037879695 LRFYYSAMRGIGOA-HOJAQTOUSA-N 465.591 1.762 0 40 JDAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccccn3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242223 SUPBXZCWWKZWEO-FKBYEOEOSA-N 464.570 1.373 0 40 JDAB CCOC(=O)c1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(OCC)cc54)c(=O)n3C2)cc1 2261266 PQMJDIWFYZVIJZ-VXPUYCOJSA-N 478.530 1.691 0 40 JDAB CCCCn1c(SCC(=O)N2CCN(C(C)=O)CC2)nc2cc(S(N)(=O)=O)ccc21 6147673 KTLBGPWXKQKJQD-UHFFFAOYSA-N 453.590 1.267 0 40 JDAB CCC(=O)Nc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)ccc1C 6149001 VHNITQYVKIEPKK-UHFFFAOYSA-N 458.544 1.841 0 40 JDAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9257133 QARILBDQUXQEKU-SFHVURJKSA-N 473.551 1.869 0 40 JDAB C[C@@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9536820 XDOQPPXAPWICDI-MRXNPFEDSA-N 488.595 1.862 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12774570 LGVAVASKPITUSK-GOEBONIOSA-N 460.560 1.488 0 40 JDAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14229303 ZLAGKYPGNYVZDA-IAGOWNOFSA-N 457.474 1.920 0 40 JDAB Cc1nc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nn1-c1ccc(F)cc1 14240314 NOVIPFXIFSEAGP-UHFFFAOYSA-N 466.516 1.908 0 40 JDAB CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 19831522 LCAXHOJJGUPWDM-UHFFFAOYSA-N 478.546 1.286 0 40 JDAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)c1 22228013 SYVUCZNSVZYTBB-UHFFFAOYSA-N 483.612 1.653 0 40 JDAB O=C(CN1CCN(C(=O)CSc2nnnn2-c2ccc(O)cc2)CC1)Nc1ccc(F)cc1 36450978 BDXOBMPSTZQRCZ-UHFFFAOYSA-N 471.518 1.382 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@H]1CCCO1 57608016 LECBQYGHWJVDFO-LJQANCHMSA-N 470.530 1.658 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@@H]31 100922296 NZXXEJJDQVYQIM-GSEIQGMRSA-N 458.517 1.700 0 40 JDAB COc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1 101312716 MWMWGBYCRRKPBJ-RXVVDRJESA-N 451.479 1.311 0 40 JDAB O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O 217630791 UEKYUIWOLDXTBV-ROXILAINSA-N 457.533 1.779 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC(=O)O 408587925 APIBIHMZYNMFHS-ONNFQVAWSA-N 490.206 1.131 0 40 JDAB COCCNC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409203258 XFTGZSCGHHWVPN-UHFFFAOYSA-N 452.529 1.366 0 40 JDAB O=C(NC[C@H](O)COc1ccc(I)cc1)c1cc2n(n1)CCC[C@@H]2O 1631344114 LVALSMRILFCZHR-LRDDRELGSA-N 457.268 1.485 0 40 JDAB C[C@]1(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1(Cl)Cl 2623770 YZPNRXXDUXUTBA-MRXNPFEDSA-N 451.328 1.773 0 40 JDAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCc1ccccn1 4057873 TUQKCCKXARPVAZ-NRFANRHFSA-N 474.583 1.216 0 40 JDAB CC(=O)O[C@@H]1CO[C@@H](n2cnc3c(N4CCCCC4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4994281 TWZJJAYTFKJGMJ-WVSUBDOOSA-N 495.920 1.794 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N1CCN(C(=O)c2ccco2)CC1 9127093 ZEJPPGQEIXQJDJ-UHFFFAOYSA-N 478.596 1.926 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c(=O)[nH]c1=O 9254672 RBPOSOZMKHGXTL-QGZVFWFLSA-N 495.511 1.491 0 40 JDAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)c1 9591512 LERGFFVUSPWSAZ-INIZCTEOSA-N 456.451 1.632 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 9764229 CKXVGBABESKHEB-NRFANRHFSA-N 477.970 1.869 0 40 JDAB COc1ccc(CC(=O)N2CCN(c3nccs3)CC2)cc1S(=O)(=O)N1CCOCC1 10672423 HJABJELCLDNKIS-UHFFFAOYSA-N 466.585 1.064 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 12140242 PXLQRAFZPAPEMR-SFHVURJKSA-N 469.922 1.649 0 40 JDAB COc1ccc(N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 12555835 PWMCFLFHSGMNTK-HNNXBMFYSA-N 477.539 1.926 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)c1C 12976250 XUYRLAMRNCIMSZ-UHFFFAOYSA-N 455.559 1.641 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13129883 RETSJDIUGJXCCM-AWEZNQCLSA-N 487.003 1.321 0 40 JDAB O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 14189856 SWSGEEAIVLERTM-UHFFFAOYSA-N 467.452 1.294 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1=O 14241509 RTZGWRGDXAASJB-IQMFZBJNSA-N 481.534 1.346 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)c(C)c1 22609491 BNCOTGFLNZDATJ-DEOSSOPVSA-N 477.609 1.777 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 22804725 CYIJIVVGKRCZKB-QHCPKHFHSA-N 460.575 1.569 0 40 JDAB COCCCN(C(=O)c1ccc(N2CCOCC2)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24528151 RMVSCXMPBWFKMQ-UHFFFAOYSA-N 494.552 1.082 0 40 JDAB COc1ccccc1N1CCN(C[C@H](O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 25329410 OJMJBUWNCPCVSW-FQEVSTJZSA-N 491.610 1.278 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(F)cc4)o3)[C@H]2SC1 33514769 OWPCICTXXRENQR-LAUBAEHRSA-N 490.465 1.913 0 40 JDAB O=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1)NC1CC1 35388427 JPHFKXPIWFARJY-UHFFFAOYSA-N 484.622 1.663 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)NC(=O)NCCc2cccs2)CC1 40013661 KIFMRVIBTXABQF-UHFFFAOYSA-N 469.589 1.118 0 40 JDAB Cc1nc2cc(CCC(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)ccc2[nH]1 257233789 GQTAOOZUDSHIML-RDPSFJRHSA-N 481.553 1.840 0 40 JDAB Cc1nc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)ccc2n1C 257292092 QJYAPMQPKJENLK-CVDCTZTESA-N 467.526 1.531 0 40 JDAB O=C1NCCNC(=O)[C@@]2(C/C=C/COc3ccccc31)CCCN(C(=O)Cn1cccn1)C2 257313024 UQRSPGJCAKGSPL-ODIYJBSKSA-N 451.527 1.377 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1 408555817 GPVYEDAROOQOAX-HNNXBMFYSA-N 467.569 1.772 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(C)nc5ncnn45)CC3)C2)cc1 512265634 IECVUWQJPGUQKC-IBGZPJMESA-N 483.598 1.491 0 40 JDAB CC(=O)N1CCCN(C)CCN(C(=O)CCNc2nc[nH]c3ncnc2-3)Cc2ccccc21 618017263 KCQAJFZYMJEXEP-UHFFFAOYSA-N 450.547 1.824 0 40 JDAB CNC(=O)C12CCCCN(C(=O)c3nccnc3N)CCOc3ccccc3C(=O)N(CC1)CC2 643574141 FGJQBFRQMSCCKR-UHFFFAOYSA-N 480.569 1.732 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1 1901226 NFFJNPVZCDYWLZ-FQEVSTJZSA-N 478.358 1.813 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4F)CC3)nc21 2316354 XOUOXWKRMBNRMP-UHFFFAOYSA-N 484.513 1.486 0 40 JDAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)cc2c1 6196631 YMWAHGGTNGDFRC-UHFFFAOYSA-N 475.659 1.887 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6904975 TVOSCPBETWEHFZ-LJQANCHMSA-N 483.550 1.676 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCCn2cnc3ccccc32)c1 8707924 BAXFKUJZNMEYJJ-UHFFFAOYSA-N 471.583 1.943 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccc2c(c1)OCO2 9120469 RTZZKZTXJZCPJG-UHFFFAOYSA-N 496.925 1.563 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 9155861 URFZUCBOHCZVII-UHFFFAOYSA-N 476.599 1.821 0 40 JDAB COc1ccc(C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12 9713442 OEXDZLHRKVJIGM-UHFFFAOYSA-N 458.478 1.608 0 40 JDAB CCN(C(=O)CNc1ccccc1N1CCCC1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9717040 IJDDTQBFMSTMPT-UHFFFAOYSA-N 476.537 1.759 0 40 JDAB CCCn1c(=O)n(C)c(=O)c2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc(CC(C)C)nc21 9958983 WMIWMEOIDDBYIS-CQSZACIVSA-N 450.565 1.410 0 40 JDAB CC(=O)N[C@H](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1 9989281 SNKYFGBNUNJBPW-GOSISDBHSA-N 451.570 1.653 0 40 JDAB CN(C)CCCNC(=O)CSc1nc2ccccc2nc1SCC(=O)NCCCN(C)C 12138898 ZCORJCMEYLXAFR-UHFFFAOYSA-N 478.688 1.950 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 13691712 UQRFHQQZBKEPHS-LBPRGKRZSA-N 468.509 1.580 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O 15553999 FTFJHNCWKBHIFL-UHFFFAOYSA-N 456.330 1.784 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 15956621 IJINYSAVVXFPFF-OIBPMIBVSA-N 462.506 1.054 0 40 JDAB biogenic C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18524984 FRVHTYALYSJJOC-CYBMUJFWSA-N 476.584 1.307 0 40 JDAB COc1ccccc1C(=O)N1CCN(CCNC(=O)C(=O)Nc2ccc(Br)cc2)CC1 19831534 YCGJPBZIMABJJF-UHFFFAOYSA-N 489.370 1.970 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1-n1ccnc1 20458381 XUUJEBMOLFBYPC-UHFFFAOYSA-N 456.524 1.832 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)c2cc1OC 20744545 RFRXHZMJFNIKSE-AWEZNQCLSA-N 495.511 1.898 0 40 JDAB COc1ccc(CC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1OC 22611504 ITDWHSGITDJGOQ-UHFFFAOYSA-N 490.582 1.011 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 22913073 JVCYWIMSPNNKDY-UHFFFAOYSA-N 473.599 1.536 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1 36338893 BPQLHNFWBGIOHV-SXTNBDNLSA-N 498.561 1.892 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 67286715 CUALBIPLZKFKBS-FQEVSTJZSA-N 460.531 1.462 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)OCC[C@@H]1CCCCN1C)c(=O)n2Cc1ccccc1 83877974 WOHHFWGUDCTLSP-FQEVSTJZSA-N 483.569 1.472 0 40 JDAB NC(=O)COc1ccc(/C=c2/sc3nc(-c4ccccc4Br)nn3c2=O)cc1 95951243 UJYYYRCHOCUQEI-OQLLNIDSSA-N 457.309 1.992 0 40 JDAB COc1ccc(Cc2c(O)nc(SCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)[nH]c2=O)cc1 104188838 FRVLIGSBHKIJDF-IRXDYDNUSA-N 494.573 1.975 0 40 JDAB biogenic CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222475002 HNOZOSHNDZYQSE-QGZVFWFLSA-N 464.563 1.910 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222841386 ALKSDGVSSSRXNJ-INIZCTEOSA-N 463.556 1.633 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222966587 NRWHIEWKFHIBLK-INIZCTEOSA-N 493.557 1.916 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1C 226060165 DKAUKVZCOPSIGZ-UHFFFAOYSA-N 483.612 1.417 0 40 JDAB C[C@@]1(O)CN(C(=O)CCc2nc3ccc(Cl)cc3[nH]2)CC[C@H]1n1cnc2c(N)nc(N)nc21 257260434 LCVGVYRAFHUXHG-SPLOXXLWSA-N 469.937 1.678 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1 260726653 ZJFIFPXHLDOINW-JOCHJYFZSA-N 491.610 1.025 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCCCN1CCOCC1 408596936 VFGRHKSAJUDISV-UHFFFAOYSA-N 459.996 1.732 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1OC 408650599 BVJJOSVMRFIRGE-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2)cc1OC 409007641 YOFDNYNGXAWRLL-UHFFFAOYSA-N 475.567 1.619 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3cncn3)CCO2)ccc1Cl 585286261 NONVROWSBLLPFT-QHCPKHFHSA-N 490.992 1.081 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@@H]3OCCS(=O)(=O)N(Cc4cc(C)cc(F)c4)[C@@H]3C2)cc1 1534645941 WRWIKLXCEXSWOS-RTWAWAEBSA-N 484.571 1.746 0 40 JDAB CC(CO)(CO)C(=O)OCC(=O)Oc1c(I)cc(Cl)c2cccnc12 2060993673 ITLJEEUMVCVXBY-UHFFFAOYSA-N 479.654 1.932 0 40 JDAB CCOC(=O)Nc1ccc2c(COn3nnc4ccc(S(=O)(=O)N(C)C)cc43)cc(=O)oc2c1 2645463 HZNHGQZULNLEAK-UHFFFAOYSA-N 487.494 1.985 0 40 JDAB CCn1nccc1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12 2730709 QTGSGHXAKGMFDA-IAQYHMDHSA-N 466.570 1.207 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 3450331 KEOQQOHUSFKAAC-WYRIXSBYSA-N 482.898 1.125 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1S(=O)(=O)N1CCOCC1 8861228 VWIJVLSPEOUWAJ-XMMPIXPASA-N 498.561 1.348 0 40 JDAB CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 9545127 KMMMDNMEXRSJSZ-UHFFFAOYSA-N 494.639 1.654 0 40 JDAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2 9632893 OQWBFCIKWBPOIL-UHFFFAOYSA-N 466.443 1.371 0 40 JDAB COc1ccc(CCn2c(C)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1OC 9713069 SXYZTHBSKWTVIY-AWEZNQCLSA-N 453.499 1.868 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 9834328 AIGCDPHSAGOMHX-CVDCTZTESA-N 461.584 1.888 0 40 JDAB NS(=O)(=O)c1cccc(S(=O)(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c1 12507996 JLOSTDKQCJMESC-UHFFFAOYSA-N 465.509 1.353 0 40 JDAB NC(=O)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12630482 NAYVCAJYZYEGDT-UHFFFAOYSA-N 469.523 1.904 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12773340 UQTYLEBSMBGMPG-GOSISDBHSA-N 498.583 1.104 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O 12904637 DEXSZVFZFYJZCO-UHFFFAOYSA-N 466.560 1.688 0 40 JDAB C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 12916879 AVWYLUYGHXBJBH-RHSMWYFYSA-N 451.545 1.100 0 40 JDAB O=C(CSc1ncnc2sccc12)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13063016 CFAZMLKKSDGXFR-UHFFFAOYSA-N 492.604 1.860 0 40 JDAB O=S1(=O)C[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 13371523 QFCHLRVGNJAVJY-PMACEKPBSA-N 456.536 1.726 0 40 JDAB CC(=O)NCc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)s1 23274592 IVNARTCQQGRZBQ-UHFFFAOYSA-N 464.443 1.506 0 40 JDAB Cc1ccc(C)c(N2CCN(C(=O)CS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)c1 28049051 CSEZPOYYWSVORY-UHFFFAOYSA-N 456.568 1.616 0 40 JDAB C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1ccc2c(c1)OCCO2 32776443 PGWGHNJAWVKGAZ-CHWSQXEVSA-N 452.558 1.683 0 40 JDAB O=C(NCCN1CCN(C(=O)c2ccc(Cn3ccnc3)cc2)CC1)c1ccc2c(c1)OCO2 42384484 ZZEZQLKEUNDHNC-UHFFFAOYSA-N 461.522 1.848 0 40 JDAB COc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 55408417 ZXPKENWHLIDQHS-PMACEKPBSA-N 452.554 1.383 0 40 JDAB CCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 107913804 SELFMECKQZVAPJ-BOCITWAFSA-N 461.518 1.979 0 40 JDAB CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 224209068 KPBAONKREAQPMF-UHFFFAOYSA-N 499.611 1.297 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NC[C@H]2CCCO2)c(C)c1 252427608 TWJGHWCCLJOTRA-WOJBJXKFSA-N 465.616 1.957 0 40 JDAB COC(=O)[C@@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256106190 KWNIVSQDHXVNAL-ZZBQETCWSA-N 478.665 1.043 0 40 JDAB CCCc1nc2ccccc2n1CC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)ncnc32)C1 257289815 QAHOEDJCUOKZLE-PQNFPLSNSA-N 478.557 1.296 0 40 JDAB Cc1nc2cc(CCC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)ccc2[nH]1 257318599 VORBASTUCVYDDQ-TUVUNVSASA-N 464.530 1.111 0 40 JDAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4c(N)n(C)c(=O)n(C)c4=O)cc3C2=O)c1 3332196 LKYDNUYTLNPCDV-UHFFFAOYSA-N 490.472 1.123 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1 8880451 UFYIMXQAPLCMRT-UHFFFAOYSA-N 491.547 1.480 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)CC1 9412261 KTVYSKOHXXXGGR-RCDICMHDSA-N 495.602 1.261 0 40 JDAB O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9516531 VMMCEASXOICVKD-UHFFFAOYSA-N 465.572 1.377 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 9631673 YUAZFEVZDFLPSX-UHFFFAOYSA-N 479.580 1.744 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 9631680 ILUZCDSDUMVZFA-UHFFFAOYSA-N 464.496 1.764 0 40 JDAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9666461 OTINSCBZEGEBAK-XXBNENTESA-N 455.536 1.785 0 40 JDAB CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C(=O)NC(N)=O)C(C)C)nc(CC(C)C)nc21 9958977 WMIWMEOIDDBYIS-AWEZNQCLSA-N 450.565 1.410 0 40 JDAB CCOC(=O)C1=C(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@H]1c1cccs1 10389612 BJSUZLVSVCGNRL-LBPRGKRZSA-N 478.918 1.020 0 40 JDAB O=C(NCc1cn2ccccc2n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 12540196 UQBAULFYQAQKJC-UHFFFAOYSA-N 485.566 1.122 0 40 JDAB COc1ccc(CCNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC 12854328 QQEAIGFAHXPORY-UHFFFAOYSA-N 458.511 1.923 0 40 JDAB COc1cc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1 12973347 ZOQQCUATXVEBPM-HNNXBMFYSA-N 477.539 1.071 0 40 JDAB COc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1OC 12983145 LSQKTZVZUIMFOW-UHFFFAOYSA-N 478.571 1.201 0 40 JDAB O=C(CN1CCN(C(=O)CCn2nc(O)ccc2=O)CC1)Nc1ccccc1C(F)(F)F 13108756 QBIGERXCWRUIHY-UHFFFAOYSA-N 453.421 1.141 0 40 JDAB Cc1cc(C)n(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)n1 16680237 XKJNDZRULUEDOW-UHFFFAOYSA-N 473.555 1.182 0 40 JDAB CNCCCN1c2ccccc2CCc2cc(C[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21 21981186 YBECLAPYJLHGMF-KNOCVWDGSA-N 456.539 1.010 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1 22782927 XCDBOWTYVCPQRD-UHFFFAOYSA-N 470.574 1.091 0 40 JDAB CC(=O)Nc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 31773016 FJWPVISDVIXHIV-SFHVURJKSA-N 472.566 1.407 0 40 JDAB COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100537583 UHMDDADXRUDLBO-OQPODDBKSA-N 452.507 1.313 0 40 JDAB CNC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 102673273 CCXXHIOAOJVUHK-RPHTVSPISA-N 455.592 1.126 0 40 JDAB O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5O)[C@H]34)[C@@H]2C1=O 105685306 PJLYTVQEDZKMFE-DGEBXARHSA-N 458.517 1.700 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1 226075912 OLYHIVOQTZSYHR-QFIPXVFZSA-N 471.579 1.811 0 40 JDAB C[C@@]1(O)CC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)OC[C@H]1n1ccc(N)nc1=O 257326811 WYRZGWNJDXKKCS-WZONZLPQSA-N 466.542 1.408 0 40 JDAB COc1cc([C@H](CC(=O)NCC(=O)NCc2ccco2)c2oc(C)cc(=O)c2O)ccc1O 524731934 PSKIDLVEJREAGC-INIZCTEOSA-N 456.451 1.916 0 40 JDAB biogenic Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)Cn3ccnc3)CCO2)ccc1Cl 585283475 FLKMDOFNCGJDDS-HSZRJFAPSA-N 476.961 1.770 0 40 JDAB CCOc1ccc(CNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)cc1OCC 585291261 MLCFROXKDWXBMA-YADHBBJMSA-N 450.557 1.370 0 40 JDAB CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F 6110631 MJQPWOVXYQYSNY-KRWDZBQOSA-N 491.448 1.656 0 40 JDAB COC(=O)c1cn(-c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc(C(=O)OC)c1=O 9356540 KRJIPXDMOCJDMI-UHFFFAOYSA-N 458.452 1.310 0 40 JDAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9376773 CBWPTESTLDQPSZ-NRFANRHFSA-N 491.566 1.728 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 9461830 ZPVMSSANEAGRRD-UHFFFAOYSA-N 493.586 1.568 0 40 JDAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)c1 9662026 SAJPFDKBSZCMNQ-FQEVSTJZSA-N 463.556 1.465 0 40 JDAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)N1CCN(c2ccccn2)CC1 11202459 KBLBRIHDTOQZEY-UHFFFAOYSA-N 499.593 1.573 0 40 JDAB CN(C)C1(CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)CCCCC1 12601255 VGRPCDQGAZDBLI-UHFFFAOYSA-N 491.658 1.908 0 40 JDAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)c1 13514354 RJWNKJXQMBJJLP-UHFFFAOYSA-N 462.557 1.824 0 40 JDAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)c1OC 13564865 VYXXDZPROCWAEY-LJQANCHMSA-N 481.557 1.282 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 13733305 CTYYWXMAZMKJPU-GFCCVEGCSA-N 467.525 1.767 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(Cc3csc(-c4ccsc4)n3)CC2)cc1C(N)=O 14199210 OBGZCCGFEYTJDD-UHFFFAOYSA-N 451.599 1.816 0 40 JDAB C[C@@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 14242546 CNTVVMXHBQTZBE-CHWSQXEVSA-N 481.596 1.373 0 40 JDAB C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)C[C@@H](C)O1 14334637 JDJFNHHOEMLBSN-CALCHBBNSA-N 479.647 1.760 0 40 JDAB COc1ccc([C@@H](CC(=O)NCCN2CCOCC2)N(C)S(=O)(=O)c2ccccc2)cc1 19936272 PNZAEEACBYKNHW-JOCHJYFZSA-N 461.584 1.896 0 40 JDAB Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1CCCN1CCOCC1 20589451 ZUOLLMDEWLQUTP-UHFFFAOYSA-N 450.543 1.423 0 40 JDAB O=C(CSc1nnnn1-c1cccc(F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23908445 LPMJJGSBQGZARL-UHFFFAOYSA-N 456.503 1.967 0 40 JDAB COc1ccc(CC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1OC 24111791 NVINSMPPDHXWQE-UHFFFAOYSA-N 461.540 1.771 0 40 JDAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 24960738 UZBAUYFGDQTCTI-DOTOQJQBSA-N 493.607 1.933 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCNS(=O)(=O)c2cccnc2)CC1 48368218 QVHBITNEFAPETM-UHFFFAOYSA-N 460.512 1.356 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 103021530 TZLJVBQMGQWXIR-QZTJIDSGSA-N 465.959 1.514 0 40 JDAB O=S1(=O)CC[C@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(Br)cc2)C1 104895666 IMRGBWGDPVBZHK-INIZCTEOSA-N 481.434 1.349 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O 217610792 NZXXEJJDQVYQIM-PYUNUYJDSA-N 458.517 1.700 0 40 JDAB CCN(CC(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(F)ccc1OC 260734271 HHUQYBZYMZVQRY-GOSISDBHSA-N 466.487 1.812 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 3260058 SCBNDXBYRZVOLA-UHFFFAOYSA-N 464.496 1.520 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 8687823 DTTAPIWREMGQRB-IIBYNOLFSA-N 495.985 1.260 0 40 JDAB O=C(COc1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8745364 MEHGEGHFNHPKOL-UHFFFAOYSA-N 478.534 1.727 0 40 JDAB C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)O)[C@H](C)O 8791504 JOJHJQQTCUISGK-BQFCYCMXSA-N 477.558 1.410 0 40 JDAB biogenic C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 8825922 NKJUJVIJESNYNM-LLVKDONJSA-N 487.456 1.654 0 40 JDAB CCOC(=O)CNc1nc(N2CCOCC2)nc(-n2nnc(C(=O)OCC)c2-c2ccccc2)n1 8869147 CNBMDVXYQGYOHT-UHFFFAOYSA-N 482.501 1.108 0 40 JDAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NC[C@@H]1CCCO1 9052515 SPZMRXFGXOOHEM-HTWSVDAQSA-N 472.007 1.836 0 40 JDAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)NC1CCCC1 9139893 NSAUAVHYECPFTI-GOSISDBHSA-N 466.604 1.769 0 40 JDAB O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9315360 ULTJNIUWYNQYMO-UHFFFAOYSA-N 469.563 1.992 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1sccc1C(N)=O 9466844 CIAIZKKTRSPTEH-KRWDZBQOSA-N 497.551 1.103 0 40 JDAB COC(=O)CNC(=O)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 9504197 OKMWHLDTKMGZCN-UHFFFAOYSA-N 489.175 1.945 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C 9577683 XQKPFFYVWZUHQI-NRFANRHFSA-N 493.557 1.355 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2N1 9586374 ARMFFBLXXHSISS-UHFFFAOYSA-N 490.490 1.273 0 40 JDAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2 12414974 PEWASBVWJZUIEG-LLVKDONJSA-N 451.482 1.401 0 40 JDAB Cc1csc(=O)n1CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12621288 YGKHWHUKGOOCNN-UHFFFAOYSA-N 489.575 1.448 0 40 JDAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12688885 AMWFSNUXCLQCPO-KRWDZBQOSA-N 491.591 1.657 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccnc3)CC2)cc1OC 13085480 KHYGVPFNJSNPOL-FQEVSTJZSA-N 454.527 1.567 0 40 JDAB Cn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1[C@@H]1CCS(=O)(=O)C1 13405542 KPWWZEUFQHZVJA-WBMJQRKESA-N 477.568 1.103 0 40 JDAB Cc1nn(CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1S(=O)(=O)N1CCCCC1 14245754 FHNVLLXCGYVPQU-UHFFFAOYSA-N 487.673 1.700 0 40 JDAB CCCCN(C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 14624198 NPCPYJIFBHXJCL-CQSZACIVSA-N 455.515 1.737 0 40 JDAB CN1CCN(NC(=O)Nc2ccc(Cc3ccc(NC(=O)NN4CCN(C)CC4)cc3)cc2)CC1 16189113 YEMCZSQRCVJWQA-UHFFFAOYSA-N 480.617 1.845 0 40 JDAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1 16953615 WTTLACIVGXAJGX-UHFFFAOYSA-N 469.563 1.606 0 40 JDAB COC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OC)c1 18547631 VCQVGBLJKPKDMI-UHFFFAOYSA-N 462.524 1.535 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(F)cc1 20031140 VZCCVFLHFGWYHN-UHFFFAOYSA-N 499.586 1.174 0 40 JDAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CCO)CC4)ccc3OCC)nc12 22016859 RZVZQPAGIOECPK-UHFFFAOYSA-N 482.585 1.467 0 40 JDAB in-vitro C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22800244 XINZRIOSWTZVOO-SFHVURJKSA-N 482.610 1.737 0 40 JDAB O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F 32275862 JAAJUISVTWAFTC-HNNXBMFYSA-N 462.432 1.605 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 32774525 WYKKYJHHQBQJBK-GDBMZVCRSA-N 470.544 1.721 0 40 JDAB C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1ccc2c(c1)OCCO2 32776441 PGWGHNJAWVKGAZ-OLZOCXBDSA-N 452.558 1.683 0 40 JDAB O=S(=O)(NCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCO2 32810021 KIGDABMQUTVAHG-UHFFFAOYSA-N 472.489 1.972 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CCC(=O)Nc2ccc(N3CCOCC3)cc2)c1 32869420 NYQMJSRPSBCALB-UHFFFAOYSA-N 462.572 1.744 0 40 JDAB COc1cc(OC)c(N2C[C@@H](C(=O)N3CCN(CC(=O)NC4CC4)CC3)CC2=O)cc1Cl 35325318 HUMFGEVJSOXXGW-AWEZNQCLSA-N 464.950 1.133 0 40 JDAB CC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccnc(N4CCN(C(C)=O)CC4)c3)no2)CC1 49154920 ZZKAGMSPLZUTEQ-NRFANRHFSA-N 467.574 1.948 0 40 JDAB biogenic,in-vitro Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1 56936207 MLCUQGURSDVVCG-IBGZPJMESA-N 498.609 1.308 0 40 JDAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCC(C(N)=O)(N3CCCCC3)CC2)=C1C(=O)OC 67689711 DNDYQSLRQSZQSO-QFIPXVFZSA-N 499.612 1.672 0 40 JDAB NC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCCC2 102122241 DRYTYNPRCIBBKM-BNBDDXAPSA-N 457.508 1.015 0 40 JDAB O=c1nc2n(c(O)c1[C@H](c1ccncc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 102865651 CGIMGVYXSYCJQX-GFCCVEGCSA-N 457.537 1.778 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1N1C(=O)CCC1=O 223892751 IUIKSMGVAXKTNH-ZDUSSCGKSA-N 466.537 1.792 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)cc1Cl 408593864 ORSFURYIPNHDGF-INIZCTEOSA-N 459.996 1.588 0 40 JDAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C1=O 409246364 HHDASXGDLZNPBW-OQLLNIDSSA-N 454.439 1.099 0 40 JDAB COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524731932 PQWDEYPVXDRHNX-MRXNPFEDSA-N 474.466 1.052 0 40 JDAB biogenic CN1CC2(CCN(C(=O)c3cccc(N)n3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574436 XATOZZHAEBQBOL-VQTJNVASSA-N 468.554 1.092 0 40 JDAB CC1(C)OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@@]34CO[C@@]5(C)C(=O)[C@]6(C)C[C@@H]([C@@]2(C)O[C@@]36C5=O)[C@@]14C 1772591642 JDJLIUXBNCFCCB-ZOESNISESA-N 454.475 1.601 0 40 JDAB COc1ccc(-c2cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1 3246697 LWSRCGYBQYXXEU-UHFFFAOYSA-N 474.473 1.930 0 40 JDAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc(NC(C)=O)cc4)CO[C@H]23)cc1 4235621 HLXBHNKVGPQODP-DOIPELPJSA-N 491.522 1.715 0 40 JDAB biogenic,in-vitro CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C[S@@](=O)C2 6184166 ZWBYNRFZIDHCFU-PMERELPUSA-N 466.585 1.674 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)C(=O)N(Cc3cccs3)C1=O)n2CC 8746402 BRKCDGRECQIEGH-UHFFFAOYSA-N 458.500 1.259 0 40 JDAB CC[C@H](c1nnc(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)N(C)C 9051498 MLZQLBMAHFIECB-GDBMZVCRSA-N 485.614 1.682 0 40 JDAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9219150 OAJJSDYWDHJQHA-LICLKQGHSA-N 474.583 1.776 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)c(C)c1 9721790 BMMITGVYJUKGHJ-UHFFFAOYSA-N 476.599 1.637 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 10232245 AUFOXTZJRHHUIH-GOSISDBHSA-N 466.410 1.923 0 40 JDAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)[C@H]1CC(=O)N(c3ccccc3)C1)CC2 10705520 OFOWLWZTEQWBQY-IBGZPJMESA-N 487.578 1.561 0 40 JDAB O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NC1CCCC1 10781408 JJPYXKHLJWXJAQ-UHFFFAOYSA-N 453.742 1.983 0 40 JDAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)on1 11000321 QYXUFYUWHZKCOF-KFWWJZLASA-N 451.501 1.965 0 40 JDAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)n1 12539080 AUDQMFWKZFVEFN-QZTJIDSGSA-N 469.523 1.784 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13058555 UPWODLVGZVIWIU-UHFFFAOYSA-N 465.554 1.587 0 40 JDAB CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)[C@@H]1CCS(=O)(=O)C1 13145471 URXFQNUETLKMDZ-OAHLLOKOSA-N 474.491 1.268 0 40 JDAB O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 13593433 LPILRUYBYOKXEU-NRFANRHFSA-N 450.447 1.683 0 40 JDAB biogenic COc1ccc(N2C(=O)C(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 14231169 IIMDKPZQSCLNPZ-QGZVFWFLSA-N 471.491 1.211 0 40 JDAB CN1CCc2nc3sc(SCC(=O)N4CCN(c5ccccc5)CC4)nn3c(=O)c2C1 15414358 PHPJDLVSWFYTKH-UHFFFAOYSA-N 456.597 1.580 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959585 YNIQIZNRUKXHJG-FRLSHVLYSA-N 496.907 1.173 0 40 JDAB biogenic Cn1c(CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc(=O)n(C)c1=O 22373676 XHBNXGDYFRKHQN-UHFFFAOYSA-N 460.600 1.638 0 40 JDAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1)N1CCCC1 23883363 FKQQTOYPTWLFKY-UHFFFAOYSA-N 491.635 1.913 0 40 JDAB COc1ccc(-n2ncc(C(=O)NCc3ccnc(N4CCOCC4)c3)c2C(F)(F)F)nn1 25291509 QCZFXPXULQCQBJ-UHFFFAOYSA-N 463.420 1.851 0 40 JDAB O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1 25329406 HFTBUYNKBZOJMS-IBGZPJMESA-N 496.029 1.923 0 40 JDAB CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c1=S 30587270 MKWYNWZQGYIVRY-HOTGVXAUSA-N 470.621 1.623 0 40 JDAB CN1CCN(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 32912919 UQPSFUMANJESIG-NRFANRHFSA-N 462.616 1.169 0 40 JDAB Cc1cc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)no1 40013526 KVYQMHODKLAQQI-UHFFFAOYSA-N 471.333 1.897 0 40 JDAB CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)CC1 44884615 PFCKPXVIQZNAPL-UHFFFAOYSA-N 457.040 1.636 0 40 JDAB COc1ccc(CNC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)cc1 49400124 IBRGYQDAASNSEA-UHFFFAOYSA-N 473.537 1.543 0 40 JDAB COc1ccc(CNC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)cc1OC 57520709 DWSAZARNZPTNER-UHFFFAOYSA-N 459.528 1.091 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CC(=O)N(c3ccccc3F)C1)n2C 58208902 OMPQWUNRNDUGQM-CYBMUJFWSA-N 457.462 1.459 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 101312712 FWUOLVFEEXIWFJ-FXAWDEMLSA-N 455.898 1.956 0 40 JDAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222968848 BTTKXUQZHZFIQP-QGZVFWFLSA-N 477.583 1.629 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223534257 SSWZGOJEQCSEPT-KRWDZBQOSA-N 464.563 1.992 0 40 JDAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703140 DUEQJQNZHRJJPC-GOSISDBHSA-N 459.568 1.957 0 40 JDAB COC(=O)c1cc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc(C(=O)OC)c1 408703645 VRNRLWQEHJNSHX-UHFFFAOYSA-N 464.496 1.669 0 40 JDAB COc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575426763 ZIUWCSGKXQWBHO-ZWKOTPCHSA-N 454.526 1.007 0 40 JDAB C[C@@H]1Oc2ccc(C(=O)CS(=O)CC(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)cc2NC1=O 586355342 FVDICBHZBPLSPA-RYUDHWBXSA-N 456.476 1.940 0 40 JDAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3352691 HTLKPUVCPYSAJB-UHFFFAOYSA-N 484.944 1.354 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1 8693842 BOSQPBFTYGFYOJ-KDOFPFPSSA-N 475.976 1.526 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 9348633 CHLSLQCTEGSEFL-OQGNEYSTSA-N 493.516 1.532 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Cc1ccccc1N1CCOCC1 9379102 SWENUYJEKFHJND-UHFFFAOYSA-N 490.601 1.627 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)[C@@H]2Cc3ccccc3C(=O)O2)c(=O)[nH]c1=O 9468229 ZAKUZKXPFMCTQX-KRWDZBQOSA-N 452.467 1.827 0 40 JDAB C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NCc1ccc2c(c1)OCO2 9862072 DIYYIEMPDDVEFU-TZMCWYRMSA-N 452.558 1.318 0 40 JDAB COCCN(C(=O)CNc1ccc(Br)cc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 11724971 SRNAXEWAGXGWQH-UHFFFAOYSA-N 486.342 1.768 0 40 JDAB O=C(NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1)c1ccc(Br)o1 12164560 XKEGUPAUGJHBFE-UHFFFAOYSA-N 458.338 1.104 0 40 JDAB Cc1cccc(N2CCN(C(=O)CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)CC2)c1 12527684 MKLPMDYLYATAMI-XMMPIXPASA-N 464.566 1.628 0 40 JDAB CCN(CC(=O)NC(C)(C)C)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12765759 LNIPWLCBXWQPCZ-UHFFFAOYSA-N 477.002 1.549 0 40 JDAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)cc1 14607026 BEFGFIMUOAZCAR-HXUWFJFHSA-N 452.490 1.789 0 40 JDAB COc1cc(CC(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc(OC)c1OC 16747067 HHPUXVTVYSQSAF-ZDUSSCGKSA-N 478.523 1.423 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)NC(=O)NC1 18710033 VDTSFPMOZDLUEW-UHFFFAOYSA-N 476.477 1.142 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)N1CCNC1=O 21602320 AGTODGGOERNSPZ-AWEZNQCLSA-N 453.517 1.357 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)CC1 21928117 RCDSMSBJDPZZML-UHFFFAOYSA-N 476.574 1.894 0 40 JDAB COc1ccc(CC(=O)Nc2cccnc2-n2cccn2)cc1S(=O)(=O)N1CCOCC1 23177316 ZXOHHIOISLYESJ-UHFFFAOYSA-N 457.512 1.478 0 40 JDAB CC1(C)Cc2cccc(OCCNC(=O)c3ccc(S(=O)(=O)N4CCNC(=O)C4)cc3)c2O1 24451533 JNIKLGNTRVVOKH-UHFFFAOYSA-N 473.551 1.329 0 40 JDAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 30497783 PCXVEIXUEBFBRV-UHFFFAOYSA-N 465.963 1.420 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Br)c2)C1 31807212 LLFNEKSCPQQXJZ-LLVKDONJSA-N 471.333 1.174 0 40 JDAB NC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 32992635 HLBQWBUMNFZFSV-UHFFFAOYSA-N 482.912 1.982 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)CC1 36625467 SKHFTBVCSAVJRN-QFIPXVFZSA-N 473.551 1.306 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCCCn2nc3n(c2=O)CCCC3)cc1 40135114 IPJJCMZKQJLLCF-SDNWHVSQSA-N 461.588 1.631 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccnnc4)CC3)O2)cc1 96036717 CLEYZJVYZZHFSH-FQEVSTJZSA-N 462.510 1.528 0 40 JDAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(C)(=O)=O)ccc21 100859739 MAQFHKKZXUPGJR-MRCUWXFGSA-N 495.604 1.405 0 40 JDAB CCOC(=O)[C@H](c1ccccc1)[C@]1(NC(=O)c2ccccc2)C(=O)[C@@H](C(=O)OC)C(=O)[C@H]1C(=O)OC 104096964 GPKULHWEJHOIAM-WAHHBDPQSA-N 495.484 1.232 0 40 JDAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 224427053 GDNWDVYLXROFEE-UHFFFAOYSA-N 489.601 1.344 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)C4CCNCC4)C3)n2)[nH]n1 257325502 WTECZCDOWKVPBA-SFHVURJKSA-N 467.622 1.394 0 40 JDAB O=C(O)c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(Cc2cccc(C(=O)O)c2)C3)c1 514290344 XOJVEAPZYZLZDD-FGZHOGPDSA-N 451.523 1.588 0 40 JDAB biogenic,in-vitro NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(F)cc3)C2=O)cc1 2551568 VQXPIRWCXFUVII-DHDCSXOGSA-N 478.483 1.630 0 40 JDAB COC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1 5575064 UXKXOAYJNUSFRF-MOPGFXCFSA-N 473.551 1.748 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)C[C@@H](C)O1 8629523 KYVLAPQSQPQLNB-OKILXGFUSA-N 463.537 1.911 0 40 JDAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc(C(N)=O)cc1 8849832 HTCWMEFBPSZEAD-AWEZNQCLSA-N 477.514 1.896 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nc3nc(C)cc(C)n3n2)c(N)n(Cc2ccccc2)c1=O 9126263 OAWRIHGTGSULPV-UHFFFAOYSA-N 465.539 1.690 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9577034 UXVFBJXGVKNSLO-OAQYLSRUSA-N 489.594 1.790 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 9712451 LGKSDRNZZTZIBY-LIRRHRJNSA-N 454.574 1.082 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1 9797307 HOYHMYXLBDNMJX-OUKQBFOZSA-N 459.524 1.769 0 40 JDAB CC(C)C[C@@H](C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1C(=O)c2ccccc2C1=O 10030884 HHQRPFQVLUAJSO-NRFANRHFSA-N 490.626 1.962 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CC1 11759662 MUVPLOKKSSPPTD-PXNSSMCTSA-N 480.583 1.882 0 40 JDAB O=C(NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cc2ccccc2oc1=O 12163057 SYADEMLZRXLCHM-UHFFFAOYSA-N 456.524 1.460 0 40 JDAB CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S 12776720 UULCACGJHWSRRB-CDVBAKLBSA-N 470.551 1.495 0 40 JDAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 12802624 OHEIVBFGMVNMHL-DEOSSOPVSA-N 485.508 1.871 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)cc1 12890680 BHBLZTHTPITRHQ-FQEVSTJZSA-N 479.624 1.669 0 40 JDAB COc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCCCC1 13110210 RGVACMKBWOZFOE-UHFFFAOYSA-N 452.562 1.922 0 40 JDAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)CC1 13567086 UXOOXVRQDLOQJZ-UHFFFAOYSA-N 454.545 1.196 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCc2nc(-c3ccccc3)no2)c(=O)[nH]c1=O 14634659 KLZWCVDMEFBTRY-UHFFFAOYSA-N 490.520 1.981 0 40 JDAB COc1ccc(OC)c(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)c1 20412004 DASJISXLJJGJHL-LJQANCHMSA-N 483.477 1.563 0 40 JDAB biogenic COc1ccc2c(c1)CCC[C@]21NC(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 25765325 YCXRKUIETJRKSV-QFIPXVFZSA-N 490.607 1.804 0 40 JDAB CCC(CC)[C@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1 26307627 DOAMWPPIURFCCN-NRFANRHFSA-N 452.621 1.840 0 40 JDAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(S(=O)(=O)c3ccccc3)CC1)cn2CC(=O)O 36359762 WUGHMHDCOBBYBB-QFIPXVFZSA-N 487.534 1.867 0 40 JDAB C[C@H]1c2cccn2CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 58173802 BGAMSKYGIODVEQ-SFHVURJKSA-N 474.583 1.559 0 40 JDAB COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1 59628197 QWWYQNYVCWEZFN-UHFFFAOYSA-N 458.946 1.539 0 40 JDAB O=C(CN1CCN(C(=O)C(=O)N2CCOCC2)CC1)Nc1cccc(CSc2ccccn2)c1 68803424 LCYYPKLQYSNZEY-UHFFFAOYSA-N 483.594 1.315 0 40 JDAB O=C(NCCn1nc(-c2cccs2)ccc1=O)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1 70656034 LGJWKGQBPFORTL-QGZVFWFLSA-N 476.566 1.980 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(NC(C)=O)cc4)C3)C2=O)cc1 225388396 BUCAVZPNEVRXNN-GGAORHGYSA-N 478.549 1.212 0 40 JDAB biogenic,in-vitro CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)c3nnn(-c4ccc(Cl)cc4)c3C)[C@H]2O)CC1 257285339 PGRCFBVRKGMSHD-SFHLNBCPSA-N 460.966 1.357 0 40 JDAB O=C1CS[C@@H](c2ccc(Cl)cc2)N1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 1099738 RNNMKOXXFQUIAX-KRWDZBQOSA-N 477.978 1.799 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 2657126 MFWZAAZHVOLCBT-UHFFFAOYSA-N 465.597 1.991 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)C[C@H](C)O1 3203325 ILEUEIXVCJROOY-KBPBESRZSA-N 453.542 1.384 0 40 JDAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 3415035 SBENTGUIVHMOSX-UHFFFAOYSA-N 495.604 1.966 0 40 JDAB Cc1cc(C)n(CCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)n1 9516489 RRELTKJEMKMUJD-UHFFFAOYSA-N 475.615 1.941 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 9764156 OHUANGALZNVTBY-JOCHJYFZSA-N 493.532 1.966 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764244 UURWXUMZAZCPBJ-HXUWFJFHSA-N 481.958 1.934 0 40 JDAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)NC(=O)NC1CCCCC1 12817888 DSBVCYZMSRPCCW-UHFFFAOYSA-N 481.600 1.834 0 40 JDAB COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)CC1=O 12852572 VFPZVHMCQURRIV-INIZCTEOSA-N 463.581 1.951 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1 13074716 CXBWPGGAIMVJFB-UHFFFAOYSA-N 485.562 1.995 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(F)cc2)cc1 13503010 UZJXIYVTCIPIEO-FQEVSTJZSA-N 493.557 1.437 0 40 JDAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 13856695 ZRWVUEJAYZRGIJ-MRXNPFEDSA-N 456.451 1.632 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CCc1c(C)nc2ncnn2c1C 14084203 MCIOKYKKTZQENE-UHFFFAOYSA-N 487.586 1.257 0 40 JDAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 14231172 IIMDKPZQSCLNPZ-KRWDZBQOSA-N 471.491 1.211 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 19934758 NYQFVUOCLBTASQ-GOSISDBHSA-N 450.469 1.656 0 40 JDAB CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1 19961862 DQMWBNKGMFSWNF-DEOSSOPVSA-N 477.609 1.722 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC(=O)NC2CC2)CC1 22798766 RPZMNMTXAMCRAI-SFHVURJKSA-N 477.631 1.084 0 40 JDAB CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)cc1 23102550 WHVKLHBLZBVICV-UHFFFAOYSA-N 494.643 1.881 0 40 JDAB CCn1cc(C(=O)N[C@H](CCSC)C(=O)NCCc2cnc[nH]2)c(=O)c2cc3c(cc21)OCO3 25108117 SJDASYRZDFRJHW-QGZVFWFLSA-N 485.566 1.684 0 40 JDAB biogenic Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c(C)c1 25339500 AEUWJBGJTWTAGZ-UTKZUKDTSA-N 451.614 1.899 0 40 JDAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)CC1 26117481 LEPBJHLTJGCLAG-UHFFFAOYSA-N 456.586 1.845 0 40 JDAB COC(=O)[C@@]1([C@]2(C(=O)OC)NC(C)=C(c3ccccc3)C(=O)O2)NC(C)=C(c2ccccc2)C(=O)O1 31818382 BNXHIVRGNSKXQH-CLJLJLNGSA-N 492.484 1.880 0 40 JDAB COc1cc2c(cc1OC)CN(CC(=O)c1c(N)n(Cc3ccccc3)c(=O)n(C)c1=O)CC2 33615805 QBFVXPAQMJDACY-UHFFFAOYSA-N 464.522 1.436 0 40 JDAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 35307640 CKVJSLVSFVKBFK-UHFFFAOYSA-N 470.599 1.531 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc(N2CCOCC2)cc1 35414068 HVZIUNMNALOVGG-QHCPKHFHSA-N 466.538 1.446 0 40 JDAB O=C([C@H]1CCCN1C(=O)c1ccco1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 45873152 IZUUISFIVLAPPE-OAHLLOKOSA-N 475.552 1.422 0 40 JDAB COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)CSCC(=O)Nc2cc(C)on2)cc1 58200948 IJRJSFHECZHUHJ-IBGZPJMESA-N 461.588 1.768 0 40 JDAB CCOc1ccc(NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1 102676830 UHXGPWFXJFJKPE-ZCNNSNEGSA-N 453.444 1.382 0 40 JDAB CC[C@@H](C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)NC1CC1 209096819 GPKZYLODGCGCPW-FOIQADDNSA-N 451.589 1.905 0 40 JDAB COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1OC 224548925 DCPKNXRPWBQFGT-UHFFFAOYSA-N 477.583 1.618 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1C 226060333 JRWIMUNGKXTVLC-FQEVSTJZSA-N 462.524 1.981 0 40 JDAB CC(=O)N1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)CC1 257212962 CFPQCECPLJVTJE-VWLOTQADSA-N 455.603 1.680 0 40 JDAB CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OCC(N)(CO)CO 514285524 HIDFXOLPPYLZTJ-DDVRQVNQSA-N 471.635 1.574 0 40 JDAB Cc1cc(F)cc2c1S(=O)(=O)N(CC(=O)NCC(=O)N[C@H](C)c1ccc(F)cc1)C2=O 1613767349 XILRRKMLBIJGTP-GFCCVEGCSA-N 451.451 1.411 0 40 JDAB C[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2 3309430 NHWGISDEXOPVDA-ZDUSSCGKSA-N 468.915 1.937 0 40 JDAB COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)NC2CCCCC2)CN1C(=O)CSC 3838878 APHHYEWCIIXPSQ-BBWFWOEESA-N 454.593 1.115 0 40 JDAB biogenic,in-vitro O=C(O)c1cccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]42)c1 4017398 ASCQVDXTCFAZGQ-ABPJMCOGSA-N 486.436 1.810 0 40 JDAB Cn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1[C@H]1COc2ccccc2O1 8725023 PDOFYFWXFITSJX-OAHLLOKOSA-N 469.527 1.257 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCn2c(C)csc2=O)c1 8825463 ZSRPMDQXTOQHLE-UHFFFAOYSA-N 455.558 1.821 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C1=O 9112728 STUGVTYBAZFUNL-QHCPKHFHSA-N 454.458 1.670 0 40 JDAB CCn1c(COC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9467019 MEKWGJIJLMDCIS-OIISXLGYSA-N 490.582 1.913 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 9633530 GXYUYIRQDFRJCE-CYBMUJFWSA-N 459.480 1.472 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc2n1 9633597 RTILTILAHJHRTF-GOSISDBHSA-N 468.539 1.344 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 9634653 OIRJTXNFXAPDDE-UHFFFAOYSA-N 455.500 1.132 0 40 JDAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1OC 9668003 IUUQIQCRDNRSEO-UHFFFAOYSA-N 478.567 1.771 0 40 JDAB COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccccc2OC)c1=O 9938576 LUJNLPDZQHJPHN-UHFFFAOYSA-N 461.434 1.376 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc1OC 13009450 KYHHQBIWIYTSLI-UHFFFAOYSA-N 458.544 1.807 0 40 JDAB CCOc1ccc(NC(=O)Cn2c(=O)ccn(CC)c2=O)cc1S(=O)(=O)N1CCCCC1 13009726 LLFNXGQSEAZGQD-UHFFFAOYSA-N 464.544 1.242 0 40 JDAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16024806 LBQGFSKAEUWJPY-PJKOAEBMSA-N 463.332 1.234 0 40 JDAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCOCC2)cc1 19211211 ROMNAKHYLOIEKM-QFIPXVFZSA-N 494.577 1.984 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC4)[nH]c(=O)c32)cc(C(=O)OC)c1 19961218 GVNQKKDREPGYIP-AWEZNQCLSA-N 469.454 1.008 0 40 JDAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC 22334444 JOXSQRAMTLILET-AWEZNQCLSA-N 470.569 1.751 0 40 JDAB C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 22799631 AKBCYSKBYNCADS-KRWDZBQOSA-N 487.651 1.809 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2S(=O)(=O)C(F)F)CC1 24942964 JJYGVTHDBOCKOP-UHFFFAOYSA-N 492.526 1.233 0 40 JDAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(COc2ccccc2)n(-c2ccccc2)c1=S 35590894 KNGDDQDQHVREQM-OCVXTVMPSA-N 486.550 1.098 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1 57414209 GUBCYJNXOWXZPB-HXUWFJFHSA-N 455.559 1.273 0 40 JDAB CCCC(=O)N1CCC(OC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 58137891 BZWFIIWHLCAXMV-UHFFFAOYSA-N 452.573 1.974 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1 95947958 ZXQYQXCYKIRHMR-UHFFFAOYSA-N 473.603 1.592 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 223749914 FVUIGUUMIYFJEU-MRXNPFEDSA-N 461.540 1.961 0 40 JDAB Cc1cn([C@H]2CN(C(=O)Cn3c(CC(C)C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)nc1O 257302911 SEYNRVREYCXZGL-AUBMYDRESA-N 483.569 1.391 0 40 JDAB Cc1cn([C@H]2CC3(CCN(C(=O)CC(C)(C)CC(=O)O)CC3)OC[C@]2(C)O)c(O)nc1=O 257314749 UYHDRBPNERJMBN-BTYIYWSLSA-N 451.520 1.222 0 40 JDAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 408549415 SLHWWPRGVMZIIX-CXUHLZMHSA-N 457.414 1.918 0 40 JDAB CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643565738 LZNMVSAOIRQKMJ-RBUKOAKNSA-N 458.559 1.083 0 40 JDAB C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@H]21 656428720 VAKQUSGFOSXZAO-VOVKLJIOSA-N 480.609 1.971 0 40 JDAB CC(=O)N1CCN(C(=O)c2ccnc(C)c2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615161199 MAUMANQIYIKFIW-HJOGWXRNSA-N 477.602 1.420 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 2688771 YGRPAVOOXYBWFD-CVEARBPZSA-N 452.558 1.281 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1=O 9349544 JMBFFTBPBVOTKH-VWLOTQADSA-N 496.589 1.475 0 40 JDAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(C(=O)c2cccs2)CC1 9449963 YNYISFCLNAWYSA-QGZVFWFLSA-N 463.581 1.804 0 40 JDAB Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518063 LZJYEDHTTCOPLC-UHFFFAOYSA-N 471.470 1.881 0 40 JDAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 9988713 TYHSKUMHCKJFJQ-SFHVURJKSA-N 467.931 1.924 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)CCC2CCCCC2)c(N)n(Cc2ccccc2)c1=O 9988821 BVOMGRAAGDCZRR-UHFFFAOYSA-N 485.537 1.900 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(C)=O)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11666938 MZXXWNWABKHVLS-LILSUDLASA-N 482.438 1.057 0 40 JDAB Cc1nn(CC(=O)NCCNC(=O)c2nc(-c3ccc(F)cc3)no2)c(C)c1Br 12372160 UOGWHGZHXOEJPF-UHFFFAOYSA-N 465.283 1.998 0 40 JDAB Cc1ccc(N2C[C@H](C(=O)N3CCN(CCNC(=O)C(=O)Nc4ccccc4)CC3)CC2=O)cc1 12447793 STQLZYBKCLPIEB-HXUWFJFHSA-N 477.565 1.247 0 40 JDAB C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)oc2=S)C[C@@H](C)O1 12601772 OGXAQFOIDKHJIX-GASCZTMLSA-N 454.574 1.960 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 12656977 ZNSJKSGSZMLRQF-CPSSSWKVSA-N 486.473 1.238 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12676201 YOCMRCUJEPAMTI-TYOLEZHBSA-N 495.667 1.596 0 40 JDAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12678908 GBKZFBPWEBINFO-IEBWSBKVSA-N 494.614 1.559 0 40 JDAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 12688423 CIEGEXUWSBQSEZ-IBGZPJMESA-N 493.593 1.861 0 40 JDAB COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)c1 13150592 WMJFKVWEUMQXFR-FQEVSTJZSA-N 481.557 1.282 0 40 JDAB C[C@@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14239871 MXRMHCHHSOCMFT-OAHLLOKOSA-N 476.507 1.663 0 40 JDAB CS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 22228020 ZXOBIVMQHVAUPW-UHFFFAOYSA-N 487.625 1.364 0 40 JDAB CCCCNC(=O)CN1CCN(CC(=O)Nc2ccccc2I)CC1 22935302 LZIPUTOVJRIVFH-UHFFFAOYSA-N 458.344 1.764 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 25376971 BKROVYGWSRNGEM-UWJYYQICSA-N 481.596 1.150 0 40 JDAB NC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 25572925 RFBJHJZJDKSAAW-FQEVSTJZSA-N 474.539 1.090 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 26105351 FWJGYSSFJGFPFX-UHFFFAOYSA-N 459.977 1.364 0 40 JDAB Cn1c(=O)c2cc(C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cnc2n(C)c1=O 32902523 OIOJVRCCIREPGP-UHFFFAOYSA-N 461.444 1.609 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC(=O)NC3CCCCC3)CC2)cc1 34858764 ICDMQSYCRQIJPU-INIZCTEOSA-N 452.577 1.549 0 40 JDAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nc2nc(C)cc(O)n2n1 57730917 UILPBMUSXCKMKQ-CQSZACIVSA-N 469.452 1.778 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N(C)C4CCCCC4)c(=O)c3s2)C1 67226303 HMDOVVRACAEYRO-OAHLLOKOSA-N 460.604 1.997 0 40 JDAB COc1ccc(-n2nnnc2C2(N3C[C@@]45C=C[C@H](O4)[C@H](C(=O)O)[C@@H]5C3=O)CCCCC2)cc1 100233561 DJVBNMPYSWDCFZ-VOLVWJTLSA-N 451.483 1.697 0 40 JDAB CC/C(Nc1ccc(S(=O)(=O)NC(C)C)cc1)=C1/C(=O)NC(=S)N(CCOC)C1=O 105209992 GUFVWKCWHIZRQW-FOCLMDBBSA-N 454.574 1.339 0 40 JDAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 224414966 JTFRNHJOTAMAGT-GOSISDBHSA-N 487.644 1.418 0 40 JDAB COc1cccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)n2)c1 225560735 RMSJJOHECCXPFI-UHFFFAOYSA-N 472.479 1.886 0 40 JDAB CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 257249650 JJFMFIVIBBVPJP-UPVQGACJSA-N 470.614 1.705 0 40 JDAB COc1ccc(CNC(=O)c2nc3c(s2)CCN(S(=O)(=O)c2cn(C)cn2)CC3)cc1 1258995149 IXBRRMJNIXCNDY-UHFFFAOYSA-N 461.569 1.605 0 40 JDAB CN(CC(=O)OCC(=O)NC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 3294215 SACKRBWOQHRCDO-UHFFFAOYSA-N 453.904 1.530 0 40 JDAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 3307884 BALLBLPZYBZCRR-QGZVFWFLSA-N 463.450 1.750 0 40 JDAB CC(C)NC(=O)NC(=O)COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 3344482 HIEJSODUOGVUOK-SFHVURJKSA-N 477.514 1.719 0 40 JDAB O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 8762959 PAGXUVNTBODOJJ-OALUTQOASA-N 486.477 1.849 0 40 JDAB biogenic O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8965988 ZCMGODWLIWKJQI-VWLOTQADSA-N 496.589 1.444 0 40 JDAB COC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 9216012 NGOYSXKQJRVJFL-PXNSSMCTSA-N 481.615 1.604 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 9223834 DXZQAQKYHFDAKC-SFHVURJKSA-N 499.636 1.443 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9715622 FFSCBSCKQQAPAJ-UHFFFAOYSA-N 458.500 1.471 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916124 OBRMJAYUNYYGAJ-HZPDHXFCSA-N 467.494 1.139 0 40 JDAB CCCN1C(=O)[C@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(C(=O)OC)=C1C 12411075 DPFDDJPNHNZWRQ-SFHVURJKSA-N 477.461 1.924 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 12885970 JQESAXREDTUXNX-WUABMQKPSA-N 491.500 1.763 0 40 JDAB biogenic COc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 13058144 FVLBVCNKVOZLSG-UHFFFAOYSA-N 463.556 1.795 0 40 JDAB O=C(COC(=O)CCOc1ccccc1)NCCNC(=O)COC(=O)CCOc1ccccc1 13101321 WXNGSUQQVAWEKQ-UHFFFAOYSA-N 472.494 1.243 0 40 JDAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)s1 14226191 UPYHJLGUXRLGBX-UHFFFAOYSA-N 468.576 1.375 0 40 JDAB C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 14917108 GLICYAVOPIRRTO-KBPBESRZSA-N 498.454 1.334 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969015 GOLGTBLFHKRDDP-GJBMREDPSA-N 453.926 1.992 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 16692671 MERZHHTWPBFADA-UHFFFAOYSA-N 461.949 1.645 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)CN1C(=O)N[C@@]3(CCCC[C@H]3C)C1=O)CC2 18969886 LNIULZYCMWWCFT-OYLFLEFRSA-N 473.526 1.632 0 40 JDAB COCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(OC)cc2[nH]c1=O 19824722 JEHNRXRGRUMQFB-UHFFFAOYSA-N 462.616 1.972 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2C)CC1 22609477 UUMYLKYRYQHOIL-HSZRJFAPSA-N 493.608 1.790 0 40 JDAB COc1ccc(CN2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1OC 23674065 FEPSFTRSWMOHPY-UHFFFAOYSA-N 458.559 1.993 0 40 JDAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 28498631 RVYFYOSXNZUFGV-UHFFFAOYSA-N 456.542 1.916 0 40 JDAB CCOC(=O)c1sc2[nH]c([C@H](C)N3CCN(S(=O)(=O)c4cccnc4)CC3)nc(=O)c2c1C 31786733 VNVOXQAMOZPWGK-AWEZNQCLSA-N 491.595 1.932 0 40 JDAB CCOC(=O)C1=C(CN[C@@]2(C)CCS(=O)(=O)C2)NC(=O)N[C@H]1c1ccccc1OC(F)F 32856176 FACGEHMEUAAMBK-JXFKEZNVSA-N 473.498 1.626 0 40 JDAB C[C@@H](c1ccc(Cl)cc1)N(Cc1nc(N)nc(N(C)C)n1)Cc1nc(N)nc(N(C)C)n1 32913491 KENKLZOOBJUZIU-LBPRGKRZSA-N 457.974 1.770 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1)N1CCCC1 35421825 ROSMHSXSTQGJNB-SFHVURJKSA-N 499.033 1.178 0 40 JDAB CCOc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)NCCCN4CCOCC4)CC3)CC2=O)cc1 40150321 HKPPHUNXEKFARB-NRFANRHFSA-N 486.613 1.515 0 40 JDAB CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1 48310194 FXSRQLKUWOVAPI-UHFFFAOYSA-N 476.602 1.255 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1N1CCCC1=O 216254933 QXKUXTIPGLTJPT-UHFFFAOYSA-N 495.579 1.644 0 40 JDAB Nc1ncnc2c1ncn2[C@H]1CCN(C(=O)COc2ccc(CN3CCCC3)cc2)CC[C@@H]1O 257247585 IZPCMOGCHFAEQA-PMACEKPBSA-N 465.558 1.608 0 40 JDAB COCCCNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1 408782899 KXWGNRJPHNBPEQ-UHFFFAOYSA-N 472.567 1.832 0 40 JDAB CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1 4302074 LBSZOKPTPACIMA-BXWFABGCSA-N 467.588 1.516 0 40 JDAB CN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2)CC1 9469882 CPSGNUQKLGEKLW-UHFFFAOYSA-N 462.547 1.851 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9576444 PPAUCDXCSPSKFT-HXUWFJFHSA-N 463.531 1.428 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9630967 XKXDBGUAUSUPDD-AEFFLSMTSA-N 476.507 1.072 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O 9730326 DADIWRIJMWRULY-ASFLOWLISA-N 474.583 1.632 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1 12531825 IVJSANLFEKLNBN-UHFFFAOYSA-N 466.903 1.548 0 40 JDAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2c1ccc(OC)c2OC 12662601 LGZPVZJBDYTOBN-DGGJZMOXSA-N 482.489 1.764 0 40 JDAB biogenic COC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 12778903 HCPLFPNEWMUHHO-HNNXBMFYSA-N 490.607 1.530 0 40 JDAB NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2)c1N 13496058 LQNPCQBWPNXRTI-UHFFFAOYSA-N 467.507 1.512 0 40 JDAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 13574966 LBQGFSKAEUWJPY-UOFMYRISSA-N 463.332 1.234 0 40 JDAB Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 13625169 VCOKITZPGJJKOP-MSOLQXFVSA-N 459.520 1.933 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COCc3ccc(OC)cc3)CC2)cc1 14247110 ZTALUDULTLSPPG-FQEVSTJZSA-N 464.584 1.978 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969627 IBJQJMXXEBRGSG-NARGUJOISA-N 466.925 1.487 0 40 JDAB biogenic COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CSc2nnc3nc(C)cc(C)n23)cc1 19819748 PVEFBGXZCLLHCM-KRWDZBQOSA-N 483.554 1.198 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 25055066 AJHWBNDVRSVLNE-FUHWJXTLSA-N 489.550 1.483 0 40 JDAB CCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555733 NIKTXIQNVGOWBC-UHFFFAOYSA-N 470.551 1.840 0 40 JDAB COc1ccc(C(=O)N2CCC(c3nc(C)no3)CC2)cc1S(=O)(=O)N1CCOCC1 40156255 HXFKEJRPEKMFJQ-UHFFFAOYSA-N 450.517 1.427 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2C[C@H](O)COc1ccccc1 56968137 KITQFTYVODAWMK-FQEVSTJZSA-N 490.564 1.185 0 40 JDAB CCOc1ccc(NC(=O)CN2CCN(c3ncccn3)CC2)cc1S(=O)(=O)N1CCCC1 58176635 SDJNIVCUGNPTGJ-UHFFFAOYSA-N 474.587 1.421 0 40 JDAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1 224454277 YGNFJDGDHXIVOI-UHFFFAOYSA-N 460.961 1.718 0 40 JDAB Cc1ccc(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1 256028134 VEKRXZUXYMBXRY-UYAOXDASSA-N 469.494 1.846 0 40 JDAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)Oc2ccccc21 260408802 MNBFGGGTQLHNFI-QRWLVFNGSA-N 459.524 1.761 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c(=O)n(C)c1=O 3270069 NMLGYXAFMUKZMZ-UHFFFAOYSA-N 495.586 1.891 0 40 JDAB COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)cc1 8687078 HCIPGQANNYDLJS-UHFFFAOYSA-N 456.524 1.962 0 40 JDAB CCOC(=O)C1=c2s/c(=C/c3cccs3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccs1 8951243 IWFYLVZMYCEJNQ-JWAFFJSPSA-N 474.585 1.673 0 40 JDAB COCCN(CCOC)C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9425376 BMITUSZXDATFBX-UHFFFAOYSA-N 451.998 1.653 0 40 JDAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 9662592 VKBARKDSIVOYLW-UHFFFAOYSA-N 492.506 1.940 0 40 JDAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1C1CC1 9884021 TYIIVQDRSVBSDF-UHFFFAOYSA-N 451.574 1.927 0 40 JDAB C[C@]1(NC(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)CCS(=O)(=O)C1 12707301 JMFHKIPAFQWSJV-FQEVSTJZSA-N 450.586 1.248 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1 13069424 FOLVSUXZIAGBNP-IBGZPJMESA-N 458.584 1.857 0 40 JDAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 13128595 FHBATYULCUOAOJ-UHFFFAOYSA-N 459.568 1.470 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCc2ccccc2C1 13689363 AXVVTUYKEANCSY-AWEZNQCLSA-N 450.538 1.755 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968158 CPBSHRHZWWGOEB-MCYZMOQXSA-N 463.490 1.279 0 40 JDAB biogenic COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=CC=NN1[C@H]2C(=O)c1ccc(OC(C)=O)cc1 18041866 HQPLKQQTDSVABX-MYGLTJDJSA-N 487.468 1.995 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1 20031765 CKXFOQPSGUYXJK-QGZVFWFLSA-N 451.570 1.360 0 40 JDAB O=C(NCC(=O)N(CCN1CCOCC1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 20142429 RTHRSEYHNPHYCZ-QHCPKHFHSA-N 499.637 1.834 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(Cl)cc3)CC2)c1 20676504 ISMOVTMDTOJVFV-JOCHJYFZSA-N 499.999 1.826 0 40 JDAB COc1cc2ncn(CC(=O)NCCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OC 20761920 NGYFTFDCDRBPMT-UHFFFAOYSA-N 450.495 1.505 0 40 JDAB biogenic C[C@H](NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)c1ccc2c(c1)OCCO2 21338259 IBPFYQANGMKIGC-XAPDGSRCSA-N 459.499 1.679 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4nccc(OC)n4)CC3)CC2)cc1 23114189 RMKQFFKPHOOXET-UHFFFAOYSA-N 489.598 1.633 0 40 JDAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 24676842 DZPPBELSJMDEJK-QGZVFWFLSA-N 461.581 1.157 0 40 JDAB Cc1noc(CCCn2c(=O)c3cc4c(cc3n(CC(=O)NCc3ccccc3)c2=O)OCO4)n1 62728293 MMZQZZPNCIOYHE-UHFFFAOYSA-N 477.477 1.533 0 40 JDAB CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC 67286463 WVPAOSYWHLITRK-LJQANCHMSA-N 491.541 1.722 0 40 JDAB CCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 106615322 RQISWKNEJFQDEQ-QRWLVFNGSA-N 461.515 1.847 0 40 JDAB COc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408626539 ZMEUCAHNCFYSFJ-UHFFFAOYSA-N 477.583 1.656 0 40 JDAB CCOc1cc(CNC[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCOCC1 585271440 FRJZORDNCZRBSM-RUZDIDTESA-N 471.602 1.626 0 40 JDAB CC(=O)N1CCN(C(=O)c2cccnc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912894 COGARCOXEGQPNI-DNVJHFABSA-N 465.591 1.336 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(Cc1ccc(CO)o1)C2 1549168728 YUWMKPOYABYEIY-HSZRJFAPSA-N 466.582 1.748 0 40 JDAB COCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)sc(C(N)=O)c1C 2643432 WNHBBZXUBARTIB-UHFFFAOYSA-N 466.516 1.152 0 40 JDAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(C(=O)OC)c1 3249058 VYDGQECCVFDJPQ-UHFFFAOYSA-N 480.470 1.672 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc4nc(C)cc(C)n4n3)CC2)c(C)c1 3307651 ITDPCEMUGQGESN-UHFFFAOYSA-N 486.554 1.048 0 40 JDAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12)NC[C@@H]1CCCO1 4100010 FONXWCCPBAKHQH-LPHOPBHVSA-N 495.561 1.973 0 40 JDAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 9051332 BIWVZGKYOFYWQR-NWDGAFQWSA-N 476.584 1.529 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 9596334 GADHISSBVVPUJY-UHFFFAOYSA-N 487.534 1.774 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 10220122 VFAIULBCBWPBQE-UHFFFAOYSA-N 450.605 1.534 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)CC1 11758462 YYSVYFRRJJVVRS-UHFFFAOYSA-N 459.507 1.802 0 40 JDAB CCOC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)C1 12779777 ZNEANNYYEDNGFL-MRXNPFEDSA-N 469.560 1.405 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCCCO4)CC2)cc1 14181172 XXBPRHDGAYMQSV-YCRREMRBSA-N 471.535 1.493 0 40 JDAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14237430 HYBARWZSHSTLHS-HXUWFJFHSA-N 477.608 1.110 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CC1 14239989 MUVPLOKKSSPPTD-FXAWDEMLSA-N 480.583 1.882 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013098 SRVZEVYTLGSSDP-XITLKHQFSA-N 470.888 1.584 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c(C)cccc4c3=O)CC2)c1 16235475 CZFMUTMFGAJUIK-UHFFFAOYSA-N 486.550 1.255 0 40 JDAB CC[C@@]1(C)NC(=O)N(NC(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)C1=O 19044637 KJPWPVZVWOSXGJ-LJQANCHMSA-N 451.842 1.882 0 40 JDAB Cc1cccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCOCC2)c1 19819052 ZDVRXWNHQYCCTB-NRFANRHFSA-N 493.607 1.413 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)CCNC(=O)CCC(=O)c1cccs1)[C@H]1CCS(=O)(=O)C1 21732133 STBUPWSVTAKGKW-GJZGRUSLSA-N 472.585 1.185 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc(C(=O)OC)c1 22610324 GEOMRQPEONWNLD-INIZCTEOSA-N 497.508 1.644 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 22851267 YTJIMWRBGSXBJP-OAQYLSRUSA-N 468.554 1.188 0 40 JDAB Cc1ccc(C)c(-n2nnnc2SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)c1 23936090 QESOKYBCLJXSGB-OAQYLSRUSA-N 451.512 1.870 0 40 JDAB CCN1CCN(C(=O)[C@H](C)Sc2nnc3ccc(S(=O)(=O)N(CC)CC)cn23)CC1 29579364 LSTIDTNBKPSTLS-HNNXBMFYSA-N 454.622 1.405 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 62625870 DMYXVIABOZNFHF-HNNXBMFYSA-N 473.530 1.073 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3cc(OC)ccc3n2C)CC1 100825334 MFQFAVNFRDQDEO-VZCXRCSSSA-N 466.585 1.710 0 40 JDAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224334310 YUIQHOJHUDLBEZ-UHFFFAOYSA-N 457.478 1.843 0 40 JDAB CCNC(=O)N1[C@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N[C@H]2CCCC[C@H]21 250341489 ZPIUZRAREVCWNS-RCCFBDPRSA-N 474.514 1.430 0 40 JDAB Cc1cc(Nc2cc([C@@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)nc(C)n2)[nH]n1 257263514 LQGQWSWYNOPHHJ-QGZVFWFLSA-N 461.592 1.938 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)c1 408659544 STLGMNMABSTISM-QAPCUYQASA-N 469.494 1.618 0 40 JDAB Cc1cc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)n[nH]1 643578023 LMCRBZQKVNIPLZ-XZOQPEGZSA-N 499.612 1.677 0 40 JDAB CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc(Cl)c1)O2 1399634 ALEYPOHUUFEQHN-SFHVURJKSA-N 472.972 1.977 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)CC1 8708500 JFMVADFSSLIORK-YLJYHZDGSA-N 480.583 1.963 0 40 JDAB Cc1cccn2c(=O)c3cc(C(=O)N[C@@H]4CCS(=O)(=O)C4)n(Cc4ccccc4)c3nc12 9003983 SMJFATHWYIMTLL-QGZVFWFLSA-N 450.520 1.923 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc12 9442675 LNAYRVAZFAGEJG-UHFFFAOYSA-N 474.491 1.912 0 40 JDAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9699415 UFTZGHYHNBVWKI-UHFFFAOYSA-N 465.539 1.918 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c1 9764262 CJJOSKIDBBXEJV-UHFFFAOYSA-N 462.455 1.641 0 40 JDAB Cc1ccc(OC[C@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10385042 REVQLJOUBIMWIX-GOSISDBHSA-N 481.557 1.189 0 40 JDAB COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1 10567150 XOUAKNNZFUQTTE-UHFFFAOYSA-N 484.552 1.688 0 40 JDAB O=c1n(CCN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccn12 12847642 MBNXQVBQQRTVIW-UHFFFAOYSA-N 471.461 1.401 0 40 JDAB O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12874810 XWUCQRPRIWJOAF-UHFFFAOYSA-N 491.367 1.692 0 40 JDAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)Nc1ccc(C(N)=O)cc1 12876572 NTQUTSGTRHRZAI-CQSZACIVSA-N 477.514 1.896 0 40 JDAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 12933892 WHRIDSUIKMNJCE-OAHLLOKOSA-N 466.560 1.583 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CC4(CCCCC4)C3=O)CC2)cc1 14020967 PBMGLBUSRLXBPG-UHFFFAOYSA-N 475.567 1.432 0 40 JDAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)C1=O 15858370 ABDXRLFXJSUQDN-ZDUSSCGKSA-N 465.915 1.844 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)c1cccc(N(C)C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 16013886 AKYIIAOUOSFBIN-UHFFFAOYSA-N 472.590 1.602 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 16794054 JTPONJWRKWAJPV-QRWLVFNGSA-N 459.524 1.907 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1 18206343 ZRAULUZZNOAJPW-UHFFFAOYSA-N 458.540 1.427 0 40 JDAB CCOc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cc1OCC 19626304 KFWUQCRRYHKJHA-UZLBHIALSA-N 464.496 1.399 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc2n1CCN1CCOCC1 22406707 DZLDUZCTFFPXJK-UHFFFAOYSA-N 470.961 1.800 0 40 JDAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 23866616 HWBONIRRGAXTDN-QFIPXVFZSA-N 473.595 1.906 0 40 JDAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)CC1 32907636 MQUNLQJYXOQMPM-GOSISDBHSA-N 477.674 1.325 0 40 JDAB CC(C)c1ccc(-n2cnnc2SCC(=O)N(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 32926417 FTLPFUSDTMGIDK-INIZCTEOSA-N 465.601 1.245 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(F)cc4)o3)[C@@H]2SC1 33514768 OWPCICTXXRENQR-UWJYYQICSA-N 490.465 1.913 0 40 JDAB O=C1NC(=O)[C@@H]([C@@H]2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)N1 40158532 DVZRHVFVCVZETQ-WIYYLYMNSA-N 476.599 1.631 0 40 JDAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN1CCN(CN2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)CC1 101164687 MQVRZXDPYJJZJZ-USTZCAOPSA-N 481.380 1.554 0 40 JDAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 101373148 OAVDSWFOENGEOD-OAQYLSRUSA-N 473.595 1.208 0 40 JDAB Nc1ncnc2c1ncn2[C@H]1CCN(C(=O)c2ccc(OCCN3CCCC3)cc2)CC[C@@H]1O 257322538 WGJSPDWQSGPYEM-PMACEKPBSA-N 465.558 1.721 0 40 JDAB CN1CCN(CC(=O)NCCCCCO)CCOc2ccccc2Oc2ncccc2C1=O 643575500 JQLFSBJAGFWAHC-UHFFFAOYSA-N 456.543 1.919 0 40 JDAB COc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 3228299 GYDRCJWLYNJJEM-UHFFFAOYSA-N 466.487 1.328 0 40 JDAB CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 5274039 BXFOFFBJRFZBQZ-WVBTUPBFSA-N 466.527 1.693 0 40 JDAB in-man CC[C@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O 6821398 OFABGOUYXWMBSP-KRQVXIAISA-N 462.591 1.384 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3F)c2=O)=C(C(=O)OC)[C@H]1c1ccccc1F 8448680 VGKBGCBLZFPELL-YTBHAWNYSA-N 484.480 1.438 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8763781 SQBVBQXRQDPFLU-WHZJULEDSA-N 478.454 1.171 0 40 JDAB O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 8790444 VIKKRIPDMMYURS-DJVOCCORSA-N 497.891 1.854 0 40 JDAB biogenic CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCN(C)C)c(=O)c2cc3c(cc21)OCO3 8879170 BVZOAGRUKKDNTI-KRWDZBQOSA-N 476.599 1.670 0 40 JDAB biogenic CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C[C@H](C(=O)N1CCOCC1)n1ccnc1 9467809 GWCNHWBSJDKTON-QGZVFWFLSA-N 483.447 1.669 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 9789573 HLMUOUBUUHAADW-OAHLLOKOSA-N 463.512 1.296 0 40 JDAB O=S(=O)(c1ccc(N2CCN(Cc3nnc(-c4ccco4)o3)CC2)nc1)N1CCOCC1 11240936 BKGPULZJVVEHJW-UHFFFAOYSA-N 460.516 1.068 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11904751 NKVDUBUGAMEMNF-UHFFFAOYSA-N 452.554 1.900 0 40 JDAB O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 12657656 BUAUQSRAMCNOPK-QNDFHXLGSA-N 479.279 1.401 0 40 JDAB biogenic CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCOCCO)c(=O)c2cc3c(cc21)OCO3 12893089 OKIWMPQUZOKKHD-KRWDZBQOSA-N 461.515 1.020 0 40 JDAB biogenic COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2cc(OC)c(OC)c(OC)c2)c(=O)[nH]c1=O 13063596 YHAPPBOQHYSVCF-UHFFFAOYSA-N 498.536 1.567 0 40 JDAB Cc1c(NC(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c(=O)n(-c2ccccc2)n1C 13148266 RLFNNLXISIFFRV-IAGOWNOFSA-N 466.494 1.996 0 40 JDAB CC(C)[C@H](C(=O)NCc1ccco1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13150920 HWLYDRZMWRREGN-DENIHFKCSA-N 477.583 1.907 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccccn2)CC1 13691303 KBLTZXJNQSWXHA-MRXNPFEDSA-N 464.569 1.213 0 40 JDAB O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16020372 QCWOALXBNDMMTD-QLBZUPSYSA-N 451.454 1.654 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 18234146 VOKWRQAMBXWACC-UHFFFAOYSA-N 470.573 1.079 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1 20030849 RNLRYRPHBWTUGQ-UHFFFAOYSA-N 467.613 1.799 0 40 JDAB Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccc(Br)cc1 20518124 SMKZNTWUHNSYBM-UHFFFAOYSA-N 487.358 1.542 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1CCCN1CCOCC1 20624051 AMKRTJYNFXSCIO-UHFFFAOYSA-N 450.543 1.537 0 40 JDAB COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1cccnc1 22107299 KIEMYFRSEBMHHB-UHFFFAOYSA-N 477.319 1.917 0 40 JDAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)CC3)c(=S)[nH]2)cc1 32809689 GBGGLMGMGJPLTK-IAGOWNOFSA-N 466.633 1.845 0 40 JDAB O=C1NC(=O)C2(CCN(C(=O)COc3ccc(Br)cc3Br)CC2)N1 69873271 HHLAAHIOXQFKLE-UHFFFAOYSA-N 461.110 1.791 0 40 JDAB CC(C)CCNC(=O)[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 95471225 JJVJPOKIQNICPX-CQSZACIVSA-N 467.617 1.759 0 40 JDAB Cc1nn(C)cc1[C@H]1C[C@@H](C(=O)Nc2cc(Br)ccc2O)N(C)S(=O)(=O)N1 208532027 XFRCIEHHQQFEBH-OCCSQVGLSA-N 458.338 1.415 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222853654 FDSMJENYOVAPMI-MRXNPFEDSA-N 491.566 1.396 0 40 JDAB CNC(=O)C12CCCCN(C(=O)Cn3cncn3)CCOc3ccccc3C(=O)N(CC1)CC2 643574125 CURMQJAFNDIMRV-UHFFFAOYSA-N 468.558 1.338 0 40 JDAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)NC)C1 2725190 GGBOTMXVGKYWIJ-UHFFFAOYSA-N 492.623 1.759 0 40 JDAB CCOC(=O)[C@](NNc1ccc(S(N)(=O)=O)cc1)(NC(=O)c1ccccc1)C(F)(F)F 3211230 GYULJJZHKCLXSV-QGZVFWFLSA-N 460.434 1.502 0 40 JDAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc12 3543010 YSSPXHCMWXKIQW-CYBMUJFWSA-N 451.501 1.995 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(=O)c2ccccc2o1 8611377 DYDADOPHNZWGNO-UHFFFAOYSA-N 459.499 1.814 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)C2=O 8705506 DFXLBQZTCCTPFN-ABTIHDLSSA-N 494.545 1.961 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1 8936293 AEPISCFOWRTJLY-GOSISDBHSA-N 455.540 1.770 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)c1ccc(Cl)cc1 9396655 ZFCUOCNBBHJJHF-PIGZYNQJSA-N 489.333 1.521 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9497051 VINYCNGOWZZECJ-UHFFFAOYSA-N 497.664 1.998 0 40 JDAB C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OCCO2 9551196 VLFPOGGTNZNVFI-CYBMUJFWSA-N 459.480 1.457 0 40 JDAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)cc1 9877532 QTZRVLWQDKWBQD-UHFFFAOYSA-N 452.510 1.908 0 40 JDAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 10265800 MJUMXQLIUAAGNU-UHFFFAOYSA-N 481.552 1.638 0 40 JDAB Cn1c(=O)c2c(nc(NCc3ccco3)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O 10385968 CGVBIZOCAREUSG-AWEZNQCLSA-N 459.890 1.732 0 40 JDAB Cc1cc(NC(=O)COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n(-c2ccc(F)cc2)n1 11555597 DDOBYZPDIRTPKY-UHFFFAOYSA-N 472.454 1.646 0 40 JDAB COc1ccc(NCC(=O)Nc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1 12523530 SVTNXUULGGWLJO-UHFFFAOYSA-N 477.539 1.928 0 40 JDAB CCCn1c(CCC(=O)Nc2ccc(N3CCN(C)CC3)nc2)nc2cc(S(N)(=O)=O)ccc21 12613725 VCPVJTASDXKVPE-UHFFFAOYSA-N 485.614 1.812 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 12933370 XJGGMNAJEQZZBL-SJPCQFCGSA-N 494.566 1.593 0 40 JDAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 13150959 ZWOVSHVVNGKJIC-MRXNPFEDSA-N 469.560 1.490 0 40 JDAB CCc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)s1 13956138 NLRMGQARCMJBHB-UHFFFAOYSA-N 461.573 1.941 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 14128673 BBZAWXSKYWQZTR-UHFFFAOYSA-N 494.570 1.299 0 40 JDAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@H]3CC[C@@]12C 17147377 NKDFYOWSKOHCCO-NDIIMYNGSA-N 480.642 1.854 0 40 JDAB O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 17200588 DHYBHIBZSBWMCY-UHFFFAOYSA-N 491.635 1.979 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C 20031405 CRVOKNJPUYVYBY-KRWDZBQOSA-N 495.623 1.771 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)CC2)cc1 20050616 XGRCTWFYALYKPX-UHFFFAOYSA-N 498.602 1.280 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCOCC1)OCCO3 20081199 BFUNTNQWVAIOPX-QFIPXVFZSA-N 478.484 1.895 0 40 JDAB COC(=O)[C@H]1SC[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)CC(=O)N21 20385596 GZUPUCRLNRXLLD-IINYFYTJSA-N 452.842 1.451 0 40 JDAB CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1 20803149 GQBRYTAXRQPYSS-NRFANRHFSA-N 479.585 1.078 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c3s2)CC1 21886478 HATAGMZVGYLGKS-UHFFFAOYSA-N 485.589 1.483 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 23028668 RLIVOLINYOVMQI-UHFFFAOYSA-N 461.540 1.805 0 40 JDAB C[C@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3Br)CC2)C1=O 23718704 QJJHMQXVKXIPJW-GOSISDBHSA-N 471.377 1.433 0 40 JDAB O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 31600141 DWFYIVAJBYKUTP-IBGZPJMESA-N 477.608 1.620 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 35363894 GOLGTBLFHKRDDP-RMIXQUSFSA-N 453.926 1.992 0 40 JDAB biogenic O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 36379459 YXCNZPDMKSKHLV-UHFFFAOYSA-N 483.472 1.820 0 40 JDAB NC(=O)CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(F)cc1 36386361 OTUHNEMRCSZNFL-UHFFFAOYSA-N 488.585 1.529 0 40 JDAB O=C(Nc1cccc(N2CCCS2(=O)=O)c1)C(=O)NC1CCN(Cc2ccccc2)CC1 44889977 BTJYJEVZSWOLSN-UHFFFAOYSA-N 456.568 1.946 0 40 JDAB Cc1cc([C@@]2(C)NC(=O)N(CCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)c(C)o1 68833190 FQTDNBZESNFGAD-JOCHJYFZSA-N 477.539 1.763 0 40 JDAB Cc1nc2n(c(=O)c1C)[C@H](CC(=O)NCCn1nc(-c3ccco3)n(C3CC3)c1=O)CS2 211075623 ZBAWFSWYDPCKNI-OAHLLOKOSA-N 456.528 1.667 0 40 JDAB Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 224207892 DKLBDINWEHCJFI-UHFFFAOYSA-N 469.585 1.207 0 40 JDAB Cc1ccc(CN(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 224268523 ZDVVNZYGJUWMIE-UHFFFAOYSA-N 483.612 1.202 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c(C)c2)CC1=O 408652628 GGHMWXPOLKSDSA-MRXNPFEDSA-N 469.494 1.996 0 40 JDAB CC(=O)N1CCN(Cc2cn(C)nc2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913242 MVDOZRVCFDJIKC-WXFUMESZSA-N 468.639 1.343 0 40 JDAB O=C(Nc1cccc(-n2cnnn2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9223379 WMKRSWWCBKAOGW-UHFFFAOYSA-N 484.538 1.863 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c2)CC1 9630741 PJIAIEOHOBNMDX-CBGDNZLLSA-N 479.599 1.637 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc2n1 9633596 RTILTILAHJHRTF-SFHVURJKSA-N 468.539 1.344 0 40 JDAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)OCCO2 9761640 BLAUUUFQRPWLFG-UHFFFAOYSA-N 458.448 1.948 0 40 JDAB COc1ccc(-c2nn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3[nH]c2=O)cc1 9808642 NDIUCZJIEDLSKK-UHFFFAOYSA-N 466.479 1.990 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 10109620 ZYKGWQBCRDUZQV-UHFFFAOYSA-N 465.539 1.998 0 40 JDAB O=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 10251321 MYQQCLHEFOYNRF-UHFFFAOYSA-N 464.507 1.751 0 40 JDAB O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)c1ccc2c(c1)OCCO2 11689611 QPCOCQFKGQKHKB-UHFFFAOYSA-N 460.464 1.270 0 40 JDAB Cc1cc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)n2)no1 12485018 UZOXVCKUBRQGNV-UHFFFAOYSA-N 497.493 1.847 0 40 JDAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 12703090 HNXMNKCGNLHGCU-QFIPXVFZSA-N 482.541 1.871 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)NC(=O)NC1 12919049 YEQRXDLRLCHTHU-UHFFFAOYSA-N 460.512 1.780 0 40 JDAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036828 VKDFHWVSCNIWOQ-UHFFFAOYSA-N 468.477 1.155 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1OC 13725747 RJVXMYUNZLVREV-LBPRGKRZSA-N 468.509 1.595 0 40 JDAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 14022832 NMIZXRJHBZGCNO-QGZVFWFLSA-N 485.653 1.715 0 40 JDAB CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)NCc1cccc(OC)c1OC 21713778 GHQCAVATHCQPAK-UHFFFAOYSA-N 477.521 1.762 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3Cc4ccccc4C(=O)O3)CC2)cc1 23123748 YVYKCAAHTDAWDV-FQEVSTJZSA-N 472.519 1.478 0 40 JDAB CCOC(=O)N1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(Br)cc2)CC1 39985360 NILCYXMAYIUFJL-UHFFFAOYSA-N 462.366 1.760 0 40 JDAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1 44791247 UPNWOKFXASDQMD-UHFFFAOYSA-N 481.596 1.729 0 40 JDAB CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2cc(C)ccn2)c(N)n(Cc2ccccc2)c1=O 58222946 HCIKEWRJTPBCJN-UHFFFAOYSA-N 464.526 1.117 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(CNC(=O)c3cnn(C)c3)CC2)C1 62606511 SFQHFNNTALHYRS-GOSISDBHSA-N 492.602 1.094 0 40 JDAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O 409243731 ZXVVKPSAVGBDCN-OQLLNIDSSA-N 455.423 1.699 0 40 JDAB CC(C)C(=O)N[C@H]1CCCN(C(=O)CSCC(=O)N2CCC[C@H](NC(=O)C(C)C)C2)C1 536015237 DHQMQNGRDXMNBE-ROUUACIJSA-N 454.637 1.246 0 40 JDAB CNCCOc1cccc(C(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cnc4c(N)ncnc42)CO3)c1 585284391 FHWXGWONIURSLB-NTKDMRAZSA-N 495.584 1.394 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(S(=O)(=O)C(C)C)CC2 1549168882 ZOVDDGBIZCNJGK-HXUWFJFHSA-N 463.600 1.722 0 40 JDAB COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)c(OC)cc1NC(C)=O 1372385 SFWBOUGYQIGTSH-UHFFFAOYSA-N 465.503 1.948 0 40 JDAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 4166609 VRDOJJLPYHFUNX-UHFFFAOYSA-N 466.537 1.914 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)ccc1Cl 8684416 RLTATMKHXNFCPX-SCLBCKFNSA-N 475.976 1.526 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1 8775060 NGFKOGWCPNEKNW-UHFFFAOYSA-N 459.934 1.915 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCCc1ccc(F)cc1 9439408 YBVGWQDNOBPNMU-UHFFFAOYSA-N 468.478 1.501 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)C1=O 9579080 TXKKFXVIGSHFKL-QFIPXVFZSA-N 494.537 1.443 0 40 JDAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccc(O)cc1 10273627 ILJJSQJZAZIKRB-LJQANCHMSA-N 462.480 1.664 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2cc(C)ccc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12406338 HLGSHDLKGYMREZ-ZSYZGHEHSA-N 451.472 1.338 0 40 JDAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2 12414973 PEWASBVWJZUIEG-NSHDSACASA-N 451.482 1.401 0 40 JDAB CN(c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1)S(C)(=O)=O 12913381 JMBOMLJVPQSQRM-QHCPKHFHSA-N 487.534 1.894 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1C 12993152 MGIQDMSXDDQLCT-RHSMWYFYSA-N 465.528 1.210 0 40 JDAB CN(C(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13127909 XEDRBOCTESCIHL-HXUWFJFHSA-N 469.563 1.408 0 40 JDAB O=C([C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCOCC1 14022840 NHFOMNQNVCZGPT-QHCPKHFHSA-N 487.578 1.364 0 40 JDAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14068737 BTNXHIDOAGYTSM-HXUWFJFHSA-N 451.552 1.879 0 40 JDAB O=C([C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 14750322 IFOVECMUMGIVEY-IAGOWNOFSA-N 491.591 1.656 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15969285 LBZLJRWYPPFZMI-GPNHVJLWSA-N 490.516 1.218 0 40 JDAB biogenic O=C(Nc1ccccc1N1CCCC1=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 16105920 HBEZJVVSGJXFSJ-MRXNPFEDSA-N 477.564 1.531 0 40 JDAB C[C@@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 18524156 NJBBIEIDTZPLPV-LJQANCHMSA-N 499.589 1.887 0 40 JDAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1 19856354 ARPXBYRQUUJGBS-UHFFFAOYSA-N 461.540 1.962 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1C 20802982 HTOLZHTUUVQUCH-OAQYLSRUSA-N 464.570 1.176 0 40 JDAB CC(C)(C)c1cc(NC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)n([C@@H]2CCS(=O)(=O)C2)n1 23073457 HDVXQXQKHKNLIO-NVXWUHKLSA-N 490.561 1.738 0 40 JDAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCOCC2)cc1 25778348 AYUDVBAEWQFEND-QHCPKHFHSA-N 489.594 1.519 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 31810446 MPXFMOKASLHYJL-LBPRGKRZSA-N 475.354 1.396 0 40 JDAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCN(CC(=O)N2CCCCC2)CC1 36038266 NXOVNEVLFBGSIL-UHFFFAOYSA-N 471.627 1.953 0 40 JDAB O=C(CN1CCN(C(=O)CSc2nnnn2Cc2cccs2)CC1)Nc1ccc(F)cc1 36383198 RAHCOXMAJSCJFP-UHFFFAOYSA-N 475.575 1.797 0 40 JDAB CCN(C(=O)CN1CCN(c2ccccc2OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 59722080 NXNZHGPIBPYSPS-UHFFFAOYSA-N 492.580 1.351 0 40 JDAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 138777858 VBWQWMHSULKJTE-KRWDZBQOSA-N 469.494 1.941 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@@H]3[C@@H]2C1=O 252346827 HQPLKQQTDSVABX-MLNNCEHLSA-N 487.468 1.995 0 40 JDAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccnn2C)CC(=O)N1 643559045 JPDWIHWJOWQUAP-INIZCTEOSA-N 475.977 1.942 0 40 JDAB CN1CC2(CCN(C(=O)c3cccnc3N)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574169 GVDWJGOCYILYID-VQTJNVASSA-N 468.554 1.092 0 40 JDAB CC(C)[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C 2037879837 SMKJDRYTKZBVDU-ZYUBPSHWSA-N 457.955 1.407 0 40 JDAB CC(=O)c1cc2c(cc1NCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)OCO2 3448246 OUARVPQWSZHOAZ-UHFFFAOYSA-N 473.530 1.807 0 40 JDAB COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 3875328 MIFGOLAMNLSLGH-URLQWDBASA-N 467.494 1.029 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)[C@H]2Cc3ccccc3C(=O)O2)c(=O)[nH]c1=O 9468231 ZAKUZKXPFMCTQX-QGZVFWFLSA-N 452.467 1.827 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 9712453 LGKSDRNZZTZIBY-IFXJQAMLSA-N 454.574 1.082 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10232168 XYULYXBQGFXUQU-MRXNPFEDSA-N 451.355 1.814 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)c1 11366084 RGBZNLKYDZCZLT-UHFFFAOYSA-N 495.623 1.702 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 12490800 GLJHWJRWSCKWEZ-QGZVFWFLSA-N 484.538 1.878 0 40 JDAB CCCn1c(CCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21 12547843 QPEIDTXVZZTTEV-UHFFFAOYSA-N 450.561 1.828 0 40 JDAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1nccs1 13629776 MLOPQFAEDLKHRZ-UHFFFAOYSA-N 480.597 1.694 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCCCOC(C)C 20761871 BXJDUTMIOPYZGM-ZHRRBRCNSA-N 476.574 1.876 0 40 JDAB biogenic Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc31)CCO2 21713928 ZOOXLVMOJVDNMW-UHFFFAOYSA-N 463.469 1.818 0 40 JDAB Cc1n[nH]c(=O)c2c(NC(=O)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)oc(C)c12 22016968 KHHZVAHJMQROFJ-UHFFFAOYSA-N 479.946 1.731 0 40 JDAB CC[C@@H](C)N(C(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 24820959 XIKYRBPULOBSIG-SJLPKXTDSA-N 467.588 1.532 0 40 JDAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32724283 KSCIXLAGFMDDPD-MRXNPFEDSA-N 461.569 1.715 0 40 JDAB O=C1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2ccccc2N1 36437856 DGMJMDWRLACOGI-UHFFFAOYSA-N 454.552 1.467 0 40 JDAB Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 40116143 VNGCDQDWHAOQDB-UHFFFAOYSA-N 489.504 1.494 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1C(N)=O 40149845 MSPNRZLFWSEJKW-UHFFFAOYSA-N 497.371 1.991 0 40 JDAB CCOC(=O)c1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC)CC4)sc3c2=O)c1 48989365 MBRONXCQZBGKAX-UHFFFAOYSA-N 498.565 1.631 0 40 JDAB COc1ccc(N2C[C@@H](NC(=O)NCCN3CCN(c4ccccc4)CC3)CC2=O)cc1OC 56946406 URPVSZLTZSFLJI-IBGZPJMESA-N 467.570 1.931 0 40 JDAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1 67189970 ZIDCOMZGSILYCS-KRWDZBQOSA-N 466.523 1.816 0 40 JDAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCC(C(N)=O)(N4CCCCC4)CC3)=C2C(=O)OC)cc1 67689667 ISNHGLOIJYDJGJ-QFIPXVFZSA-N 499.612 1.672 0 40 JDAB Cc1cnc(CNC(=O)c2ccc3c(c2)[C@@H](c2ncn(C(C)C)n2)CN3S(C)(=O)=O)cn1 96156458 GEHYDFHIMDQQOO-SFHVURJKSA-N 455.544 1.799 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)nc(OC)n1 102160660 ILLWYXGGGZFRGY-YDOWWZDFSA-N 456.480 1.606 0 40 JDAB Cc1c([C@H]2C[C@H](C(=O)Nc3cc(Br)ccc3O)N(C)S(=O)(=O)N2)cnn1C 208531284 IMLPXYIYCZEASV-TZMCWYRMSA-N 458.338 1.415 0 40 JDAB CCc1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC 224493701 KOHPPZUKCXDFBZ-UHFFFAOYSA-N 484.596 1.636 0 40 JDAB O=C(NCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408589502 FWTATCPGPWWNHL-CQSZACIVSA-N 450.388 1.843 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1OC 408661428 VUSFGFBKENEGFS-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 931267 QIUHYTVARGNZRQ-UHFFFAOYSA-N 455.558 1.457 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)C[C@H](C)O1 3167014 ACKCASRSYTZMTH-KBPBESRZSA-N 457.508 1.963 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C(C)C)n3N)CC2)c(C)c1 3278361 VGDGYZCYVQIWGB-UHFFFAOYSA-N 452.606 1.357 0 40 JDAB COc1ccc(NC(=O)c2cc(OC)c(OC)cc2OC)c(S(=O)(=O)N2CCOCC2)c1 4195403 YSDJMJFVKURMNQ-UHFFFAOYSA-N 466.512 1.994 0 40 JDAB CSCC[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8749151 YXECTRIZRTUJBS-ZDUSSCGKSA-N 468.523 1.328 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)c1ccc2c(c1)OCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9125175 CUUCNVUCUWSOLU-UHFFFAOYSA-N 473.530 1.265 0 40 JDAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9201575 LFUBJYKXFRMAJT-OLMNPRSZSA-N 477.539 1.148 0 40 JDAB COCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1cccc(C)c1 9416568 YMYYVPBMPYHDIN-UHFFFAOYSA-N 456.528 1.642 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)cc1 9576423 HMDGHXUBRRWHBU-FQEVSTJZSA-N 463.531 1.346 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)ccc1F 9577939 UPTBHXVZLGLBQY-FQEVSTJZSA-N 481.521 1.485 0 40 JDAB O=S(=O)(c1ccc(N2CCCC2)c(NC(=S)NC[C@H]2CCCO2)c1)N1CCOCC1 9631610 FWNNAZUHKNRFII-MRXNPFEDSA-N 454.618 1.773 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)cc1S(=O)(=O)N1CCOCC1 9633003 SYZWFDACKWFLIM-MRXNPFEDSA-N 474.535 1.851 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2Cc1ccccc1F 9714321 SOJFKCVMNREYIY-UHFFFAOYSA-N 462.529 1.975 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9807223 ODNMXUZEBGLLGF-LJQANCHMSA-N 459.568 1.898 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 10385799 SZSLMRYEVDZYSM-PMACEKPBSA-N 484.509 1.548 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3C(=O)N(C)C4=O)CC2)cc1 11132304 CURLIRZGXFJREF-UHFFFAOYSA-N 457.508 1.960 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccccc1)N1CCCC1 11997907 ZAAUFCDDOSKHJP-LJQANCHMSA-N 493.607 1.877 0 40 JDAB C[C@H](OC(=O)c1cccc2cn[nH]c12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12776905 QEZPJBAYDODHPR-AWEZNQCLSA-N 458.496 1.768 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 12882189 ZIAIJGKAYMWSLZ-APAGFOPOSA-N 484.594 1.293 0 40 JDAB biogenic COc1ccccc1N1C[C@@H](C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1=O 13149581 HBGZWKGQHVNOIF-AWEZNQCLSA-N 469.450 1.711 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 13692158 GVLLOWBTWFPCBY-UHFFFAOYSA-N 497.570 1.802 0 40 JDAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2 14197893 YOQSNHYWVYTGNP-HRCADAONSA-N 454.545 1.847 0 40 JDAB CCOC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n21 16682852 XSGMWGXPWPEELK-DUBROFONSA-N 493.541 1.745 0 40 JDAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 19353161 WCRAUSORTQJNIW-OAHLLOKOSA-N 471.605 1.844 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20031543 IHDSWBRLWQCCOB-CYBMUJFWSA-N 490.003 1.582 0 40 JDAB C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 20467214 JMVJKVAYILRPFN-PWPMMBIBSA-N 487.645 1.483 0 40 JDAB biogenic,in-vitro O=C1NC2(CCCC2)C(=O)N1CN1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 22804251 MZKDTGJYCFIHCZ-UHFFFAOYSA-N 470.599 1.803 0 40 JDAB NC(=O)CCc1nn(CN2CCC(NC(=O)c3ccccc3)CC2)c(=S)n1C[C@@H]1CCCO1 22961768 RURGBPMFBLLCPY-IBGZPJMESA-N 472.615 1.863 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)s1 22967816 FNRSJNDWPGQUHZ-UHFFFAOYSA-N 489.601 1.024 0 40 JDAB C[C@H](OC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)C(=O)N1CC(=O)Nc2ccccc21 32873906 YVJBQEPTIYDNIX-AWEZNQCLSA-N 451.483 1.314 0 40 JDAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)NCCN1CCN(S(C)(=O)=O)CC1 58018676 VJKJKHXNXBELQF-GFCCVEGCSA-N 468.801 1.563 0 40 JDAB COC(=O)[C@@H]1[C@@]2(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n3[C@@H]3c4ccccc4O[C@@]312 102438175 XUTCDQQYZSBUMS-USWUNLDSSA-N 464.499 1.368 0 40 JDAB CCCCN(C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 102852381 BRZFCYRSQAPDMA-HDICACEKSA-N 481.553 1.475 0 40 JDAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1cccnc1 225382504 REDLZKCKKBUNNS-MJGOQNOKSA-N 476.455 1.539 0 40 JDAB biogenic,in-vitro CN(C)CCOc1ccc(C(=O)N(C)[C@@H]2CCC[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)cc1 257249512 JIRYQYMPGUGMQI-QWFCFKBJSA-N 453.547 1.576 0 40 JDAB O=C(COc1ccccc1)N1CCC([C@@H]2CCCCN2C(=O)CCN2C(=O)COCC2=O)CC1 257333614 YCHFAIBPRQAXHI-NRFANRHFSA-N 471.554 1.461 0 40 JDAB Cc1noc(C)c1CC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585285307 QJSIQXPNBCBCFA-DEOSSOPVSA-N 475.517 1.899 0 40 JDAB CCn1nc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2c1=O 2640478 SCCFSOUAXBPCLX-UHFFFAOYSA-N 458.496 1.462 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)cc1N(C)S(=O)(=O)c1ccccc1 8754047 NBYGWFBUCPMLGQ-UHFFFAOYSA-N 481.596 1.811 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3cccc(OC)c3)CC2)cc1 9133933 PAWQTFLZGFXKPO-KRWDZBQOSA-N 489.594 1.926 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)ccc1F 9577922 BERZXDZWQJHQJU-IBGZPJMESA-N 483.949 1.957 0 40 JDAB Cc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1S(=O)(=O)N1CCOCC1 9730212 KASUWBSLOUXNDL-UHFFFAOYSA-N 466.589 1.848 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)NC)c2)c1 11293599 DRUPZSGZZHWXGE-UHFFFAOYSA-N 497.595 1.729 0 40 JDAB O=C(CCCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N[C@@H]1CCS(=O)(=O)C1 12408361 KQRXSQYSROPMEE-CQSZACIVSA-N 452.964 1.973 0 40 JDAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12932793 QHMCUNRSEFHYQN-QFIPXVFZSA-N 472.542 1.887 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13108028 PTRMKHYBJSOJBZ-IBGZPJMESA-N 487.578 1.598 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 15906527 WQQRTCNQCZRFNG-UHFFFAOYSA-N 481.596 1.990 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 15925185 RFUMSZSZSQZADS-UHFFFAOYSA-N 486.015 1.802 0 40 JDAB COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCO)CC(=O)N23)cc(OC)c1OC 16042223 VAFCLTDIPCEVOM-JPYJTQIMSA-N 465.506 1.871 0 40 JDAB biogenic Cc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 16752703 AGRIEOYSTIJTMB-AWEZNQCLSA-N 457.961 1.671 0 40 JDAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cccc(OC)c3O)c(=O)n12 20275403 DJUPRGIZJFQBAK-PDMBKCHASA-N 452.488 1.573 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCc1cccs1 20822374 RNXLCJUIPCZIQC-HWPZZCPQSA-N 481.379 1.942 0 40 JDAB COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc(OC)c1OC 22609919 ZZPVECWTNSNEQE-ZDUSSCGKSA-N 457.487 1.851 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1 22996855 NECWHFNXGDYHEP-UHFFFAOYSA-N 462.547 1.809 0 40 JDAB COc1cc(OC)cc([C@H](NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2nccn2C)c1 24977504 LUCBJZHJELFURM-NRFANRHFSA-N 452.467 1.802 0 40 JDAB CCOC(=O)N1CCC(NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2cccc(C)c2)CC1 25804263 RIEDQDHJSNODJQ-SFHVURJKSA-N 453.561 1.265 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)CC1 32768309 QTTNXOVXMFIXTF-KRWDZBQOSA-N 485.584 1.501 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCC(O)CC1)OCCO3 57595216 QZMRVDXMUKTWPS-IIBYNOLFSA-N 468.514 1.011 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689604 SITJXVMGCGQYRX-JOCHJYFZSA-N 499.612 1.672 0 40 JDAB C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccccc1F)S(C)(=O)=O 224253477 GTLWJLSMECIQEW-HNNXBMFYSA-N 487.575 1.426 0 40 JDAB CN1CCN(c2cc(C(=O)N3CCOC[C@@]4(C3)CN(c3cccc(F)c3)C(=O)O4)ccn2)CC1 257242566 IDDHCQQWVNYCGB-XMMPIXPASA-N 469.517 1.841 0 40 JDAB CC(C)(C)OC(=O)NCc1ccc(C(=O)NC[C@@H]2C[C@H](O)[C@H](O)[C@H]2n2cnc3c(N)ncnc32)cc1 257302852 SERYEWNUKPRAIQ-CAMMJAKZSA-N 497.556 1.146 0 40 JDAB O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4c[nH]nc4-c4ccccc4)CC3)cc2N1 518734835 DLJIOTRZKSSOGZ-UHFFFAOYSA-N 467.507 1.554 0 40 JDAB CCOC(=O)N1CCC(N2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)c(F)c3)C2)CC1 585281978 DLXKKAOMPGWAOC-QHCPKHFHSA-N 485.528 1.486 0 40 JDAB C[C@@]1(O)CC2(CCN(C(=O)c3cccc(CN)c3)CC2)OC[C@H]1n1cnc2c(N)ncnc21 585285410 JMZVJHGTLNTBPP-VGOFRKELSA-N 451.531 1.255 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N3CCOCC3)c1)CC2 2619455 ZVNCLJVBQWOEGU-UHFFFAOYSA-N 476.551 1.932 0 40 JDAB CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)CC4(CC(=O)O)CCCC4)CO[C@H]23)cc1 4147901 HMOIGDYYBFPWMS-MOXQZVSFSA-N 484.557 1.655 0 40 JDAB biogenic,in-vitro CSC(SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O 5063476 UABSRBUALLPLOK-YVSFHVDLSA-N 468.546 1.328 0 40 JDAB CN(C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@@H]1CCS(=O)(=O)C1 8861220 YLOLYAYAEXUZQL-QGZVFWFLSA-N 480.564 1.908 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccncc3)CC2)cc1 9411067 JEYFKWHFFCQPDI-UHFFFAOYSA-N 487.582 1.263 0 40 JDAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 9635326 HWHXGGOFKZPRPF-KRWDZBQOSA-N 496.563 1.346 0 40 JDAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 9666475 YOSSDSYSQFERBH-OFVILXPXSA-N 481.574 1.855 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(=O)[nH]c1=O 9779698 LUTSZFKZFUGRKM-UHFFFAOYSA-N 462.919 1.790 0 40 JDAB CCn1c(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 9882201 WTLKYGIGHNRADI-CYBMUJFWSA-N 499.640 1.959 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 10342298 RENOAIPKZPNOML-UHFFFAOYSA-N 475.552 1.893 0 40 JDAB CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 12485030 LTRTXUFSOHMEOE-UHFFFAOYSA-N 478.556 1.182 0 40 JDAB COc1ccc(CNC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1 12868168 PDZYFGNOSMRVJC-BEFAXECRSA-N 450.605 1.135 0 40 JDAB biogenic CSc1ccccc1NC(=O)[C@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12972490 XTBNVUSOIFHLPN-QWHCGFSZSA-N 453.542 1.444 0 40 JDAB CSCC[C@H](C(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O)N1C(=O)c2ccccc2C1=O 13114924 XQYLOIFNBWTUGR-HTONAGSSSA-N 458.540 1.936 0 40 JDAB CCC(C)(C)NC(=O)CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503027 ONDBLNJJZRWMBZ-UHFFFAOYSA-N 451.545 1.900 0 40 JDAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21 13591672 RWDBWHJLHHTLTG-UFUUVDDWSA-N 469.925 1.831 0 40 JDAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)C1 13729929 OMFBYMWACGDUHT-AWEZNQCLSA-N 488.584 1.362 0 40 JDAB Cc1nc(-[n+]2nc(-c3cccc(OCC(=O)O)c3)nn2-c2ccc(S(=O)(=O)O)cc2)sc1C 14983314 APRZHQXAAWPYHS-UHFFFAOYSA-O 488.527 1.994 0 40 JDAB O=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)N2C1)c1ccco1 15707874 HCCGYYPWYIOQGO-TYPHKJRUSA-N 465.554 1.080 0 40 JDAB biogenic,in-vitro O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20616808 ACNLQHBHNOMEMW-UHFFFAOYSA-N 464.522 1.933 0 40 JDAB Cc1cn2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc2n1CCN1CCOCC1 20815330 UCXLXMNWJRHKGL-UHFFFAOYSA-N 472.549 1.992 0 40 JDAB CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1 22066509 MJCQYTXKPKQECB-UHFFFAOYSA-N 456.524 1.986 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1 22377401 VCASOOINFADOAK-UHFFFAOYSA-N 473.555 1.013 0 40 JDAB Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O 23141052 YQEUZBXJTCCJMV-UHFFFAOYSA-N 461.466 1.378 0 40 JDAB COC(=O)[C@]1([C@@]2(C(=O)OC)NC(C)=C(c3ccccc3)C(=O)O2)NC(C)=C(c2ccccc2)C(=O)O1 31818378 BNXHIVRGNSKXQH-UIOOFZCWSA-N 492.484 1.880 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 38784349 SJNHXOMNXIZGSI-HSZRJFAPSA-N 495.555 1.506 0 40 JDAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cnc4ccccc4n3)c(=O)n12 102443251 XXGARWMOLHRDHZ-UAGKMLPZSA-N 458.499 1.802 0 40 JDAB CCN1C(=O)[C@H]2[C@@H](C1=O)N1[C@H](c3cccs3)[C@H]3C(=O)N(CC)C(=O)[C@H]3N1[C@H]2c1cccs1 169293240 SVAQKVSUTSVFQJ-ZXLDYLNASA-N 470.576 1.885 0 40 JDAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)O 214299235 ZTZJKKGUIDZKBK-MHWRWJLKSA-N 450.469 1.444 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222966234 TVNQORKPELFUBQ-QGZVFWFLSA-N 464.563 1.992 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1 226075935 OLYHIVOQTZSYHR-JOCHJYFZSA-N 471.579 1.811 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409140141 DXXOYGIMIUGWKY-UHFFFAOYSA-N 489.575 1.873 0 40 JDAB CCOc1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c(OCC)cc1-n1cnnn1 1325348 CEWMJELRMVUVSU-UHFFFAOYSA-N 477.543 1.998 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@@H]3SC2)s1 2808187 IYNQZPTYTYFUPZ-PBHICJAKSA-N 478.577 1.756 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F 6904996 VIDYONZCSOGPOW-GOSISDBHSA-N 487.513 1.820 0 40 JDAB CCOC(=O)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)o1 8815626 OHELZENLMXZRIQ-SFHVURJKSA-N 463.512 1.884 0 40 JDAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C1=CN2CCS(=O)(=O)N=C2C=C1 8862251 KELRYUQAVKMOJK-UHFFFAOYSA-N 477.502 1.011 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 9463902 AXTWLKKPOLXVNX-INIZCTEOSA-N 496.611 1.274 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 9577600 HIPAYUWRVCSMID-QGZVFWFLSA-N 451.570 1.350 0 40 JDAB CCN(C(=O)c1cn(CC)c2nc(C)ccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9614162 WIJYHCROJVWZDA-UHFFFAOYSA-N 474.521 1.872 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)NC(C)(C)C)CC2)cc1 9633835 RRHOSFPGNJTGPW-UHFFFAOYSA-N 497.570 1.432 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2ncccn2)CC1 9724347 KWBXWKYIDQICTP-FQEVSTJZSA-N 475.571 1.290 0 40 JDAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9835441 QFMCMLTYDWNKHN-AOMKIAJQSA-N 477.489 1.952 0 40 JDAB CC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 10385954 JXXUWLSPOFMVRZ-INIZCTEOSA-N 479.965 1.754 0 40 JDAB CNC(=O)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1 11294900 DOEMYOIBVJDZNN-UHFFFAOYSA-N 492.558 1.871 0 40 JDAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12786000 JAGAHUGNXBOCMZ-NVXWUHKLSA-N 492.554 1.959 0 40 JDAB CCOC(=O)C1=C(COC(=O)Cn2nc(-c3ccccc3)oc2=O)NC(=O)N[C@@H]1c1ccc(C)o1 12792694 MIZOSGFGLATGHS-LJQANCHMSA-N 482.449 1.819 0 40 JDAB Cc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1 12852358 FMQDPGDBMLOLBR-UHFFFAOYSA-N 456.524 1.824 0 40 JDAB CC(C)CN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12922643 WACJGROQMXLLRV-UHFFFAOYSA-N 490.630 1.283 0 40 JDAB O=C(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)o1 12953082 HOTODZOUJPWKPT-UHFFFAOYSA-N 450.289 1.845 0 40 JDAB CCn1cc(C(=O)N2CCN(CC(=O)NCc3ccco3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839122 YBHOMDDMXFQYFB-UHFFFAOYSA-N 488.548 1.826 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1 20030773 VSWGQKXADVNAIG-UHFFFAOYSA-N 465.597 1.549 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 20031731 XOIPTPXLIKFHBG-UHFFFAOYSA-N 495.623 1.663 0 40 JDAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)c1 22627814 AMLMSKRPUQXVDW-CQSZACIVSA-N 463.585 1.963 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccccc2)CC1 22917410 ZKBBGEXBYXHXEQ-FQEVSTJZSA-N 472.611 1.852 0 40 JDAB CCc1ccc(C(=O)N2CCN(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)CC2)cc1 23147956 YAVBEJSQFVUSRI-UHFFFAOYSA-N 488.610 1.904 0 40 JDAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)C2=O 23881807 IDAHQIWYPJIWOT-LFVRLGFBSA-N 476.505 1.560 0 40 JDAB O=C(CN1CCN(CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1)Nc1ccc(F)cc1 30281677 CELFRTOPTYABTL-UHFFFAOYSA-N 459.503 1.392 0 40 JDAB O=C([C@@H]1CSCN1C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N1CCOCC1 31651110 ANPVZJRESJMVTP-KRWDZBQOSA-N 489.566 1.126 0 40 JDAB O=C(CCCn1nnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 32102287 ZGOZVLYLHQEXEL-UHFFFAOYSA-N 459.503 1.244 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c1 32736035 UNWCWOBUXUOVIG-INIZCTEOSA-N 454.574 1.834 0 40 JDAB CCn1c(CCC(=O)Nn2cnc3ccccc3c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 32987962 GMQAUZLEZZCILX-UHFFFAOYSA-N 468.539 1.719 0 40 JDAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)CC1 36405659 MOHJNOPYWZREEL-UHFFFAOYSA-N 495.001 1.857 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(-n3ccnc3C)nc2)cc1 40156078 ZOYMIBHDXATOLW-UHFFFAOYSA-N 456.528 1.471 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)cc(=O)oc2c1C)C(=O)NC(C)C 43746710 ZKZIHEXWGKVZLR-PEBXRYMYSA-N 459.543 1.960 0 40 JDAB biogenic Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1 44791235 POBAHCCNMGFKHA-UHFFFAOYSA-N 481.596 1.729 0 40 JDAB C[C@@H](OC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(=O)Nc1cc(Cl)ccc1Cl 69533470 HWGCLLDPGJWRNL-MRVPVSSYSA-N 454.270 1.760 0 40 JDAB COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n12 100150580 WRPMUSKKLWYKDI-RMSSZBMVSA-N 466.515 1.876 0 40 JDAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222889686 LRRWMZSTWPCSKE-QGZVFWFLSA-N 477.583 1.676 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223988647 AGNKNBHWVFANLB-OAHLLOKOSA-N 459.524 1.393 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)C(C)C)cc(C(=O)OC)c1 226845035 YTTKBVQXEQZCFF-CEXWTWQISA-N 473.526 1.883 0 40 JDAB CC(=O)NCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1 257343916 ZUXUZIYGVNIWPW-UHFFFAOYSA-N 464.994 1.628 0 40 JDAB CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCO)S(C)(=O)=O 260722793 SVSHXQAUXBTHBR-HXUWFJFHSA-N 482.002 1.280 0 40 JDAB COc1ccc(-n2cnnc2SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1 3362906 HNFLNFWRRQWRCU-UHFFFAOYSA-N 478.534 1.742 0 40 JDAB Fc1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc5c(c4)OCO5)CO[C@H]23)cc1 4270594 JYUFVIKZVAJQHF-ILRDRHFLSA-N 470.486 1.902 0 40 JDAB biogenic,in-vitro CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)O)[C@H](O)c1ccccc1 6002487 AUSGNBBHNZCEMP-DJIMGWMZSA-N 452.504 1.915 0 40 JDAB O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 8765854 BUAUQSRAMCNOPK-MYGYKHERSA-N 479.279 1.401 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(F)cc2)cc1 8848928 DSAVLEFJULAZDT-UHFFFAOYSA-N 453.430 1.511 0 40 JDAB CC(C)CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCS(=O)(=O)C1 9120567 VXNZFSBMDZKXOZ-GOSISDBHSA-N 486.612 1.300 0 40 JDAB Cc1cccc(-c2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 9517501 KAFQTBCUGFIWCW-UHFFFAOYSA-N 490.545 1.832 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)cc1 9576603 KXAMQOUMUKMPMU-FQEVSTJZSA-N 461.540 1.173 0 40 JDAB COc1ccc(C(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 9613199 KPIVPEHEBDVDTF-UHFFFAOYSA-N 496.925 1.483 0 40 JDAB C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9711982 QPLZBRSMGLWFNI-ZDUSSCGKSA-N 451.574 1.833 0 40 JDAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1)C(N)=O 9953287 HTBVBXTXWZREIS-AWEZNQCLSA-N 477.568 1.573 0 40 JDAB COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1OC 11131438 ZCYBHIQXIGPWEF-HNNXBMFYSA-N 478.523 1.909 0 40 JDAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O 11904943 RCWKXBHGBRJFMW-HNNXBMFYSA-N 467.544 1.649 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1 12564638 PADHOCHTSBDCJI-UHFFFAOYSA-N 460.512 1.357 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1 13503086 YLYNIMCCOICYLP-LJQANCHMSA-N 463.531 1.428 0 40 JDAB COCCn1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(C(=O)c2ccco2)CC1 13504280 CGHQCAHIQFUALM-FQEVSTJZSA-N 456.503 1.477 0 40 JDAB C[C@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 14242549 CNTVVMXHBQTZBE-STQMWFEESA-N 481.596 1.373 0 40 JDAB Cc1cccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16021181 KLSMYDRATAATNY-BKJGLDIHSA-N 466.925 1.835 0 40 JDAB COc1cc2ncn(CC(=O)NCC(=O)NCCc3c[nH]c4ccccc34)c(=O)c2cc1OC 20761058 CGYPWRQMSOBVHL-UHFFFAOYSA-N 463.494 1.370 0 40 JDAB biogenic COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)c(=O)c2cc1OC 20761755 UZNSZUDKBLPTAK-HNNXBMFYSA-N 477.521 1.759 0 40 JDAB biogenic COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 22227611 UWCGDHPTGHMPEB-UHFFFAOYSA-N 456.542 1.203 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23408750 JRQOOFCTVZJKJR-UHFFFAOYSA-N 467.473 1.878 0 40 JDAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 23846546 BIMTYHBJKFPDAA-UHFFFAOYSA-N 486.638 1.484 0 40 JDAB O=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1)N1CCCC1 25197290 SFVBAJLJCWIVNP-VXLYETTFSA-N 474.627 1.466 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCOCCOCCOCCOCC2)cc1 39988403 MEBMHPCMDZMWBF-NRFANRHFSA-N 470.588 1.057 0 40 JDAB COCCn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952889 MYEMUBQBULXMSD-UHFFFAOYSA-N 467.357 1.699 0 40 JDAB CCCC[C@H](NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(=O)Nc1cccc(N2CCCC2)c1 68837210 DOEJODMAVQKDDE-SFHVURJKSA-N 495.584 1.796 0 40 JDAB CCCCN1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 72329752 KKTBBLFNFKXSNF-UHFFFAOYSA-N 468.514 1.736 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(S(N)(=O)=O)ccc21 100876617 PKAQMQMLLKTXFL-VZCXRCSSSA-N 465.509 1.282 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@H]3C2=O)c1 101408362 GPLSOXZLBIFSLX-NUJGCVRESA-N 454.460 1.887 0 40 JDAB C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 224291144 JNBZUVYUIUHOID-SFHVURJKSA-N 495.623 1.821 0 40 JDAB Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n1 257259384 KYDISHVXLWRTBD-GMAHTHKFSA-N 453.587 1.960 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccc2c(c1)OCO2 408706401 MMVVKNVVVQFVPY-UHFFFAOYSA-N 478.479 1.783 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1 617122820 NVDCLKRCNXHZEY-UHFFFAOYSA-N 472.567 1.932 0 40 JDAB CN1CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037946843 CNYWGBIKXAZZQO-LEWJYISDSA-N 496.560 1.843 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cn3c(=O)[nH]c4ccccc4c3=O)cc2)cc1 2952234 XLSODBAWUKIJPC-UHFFFAOYSA-N 478.530 1.358 0 40 JDAB CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N[C@H](CC(=O)O)c2ccc3c(c2)OCO3)CC1 6075199 LPRLZLOXKRBFHM-MRXNPFEDSA-N 477.514 1.907 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=O)Cc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 8775408 YIZZTCUOLBGLKC-UHFFFAOYSA-N 472.549 1.373 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NN1C(=O)N[C@](C)(CCc3ccccc3)C1=O)C2=O 9056336 VPOZOUVNZBQIMD-IEKZBVHVSA-N 455.515 1.462 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)c1 9440803 GFRHVNGOTVNNFE-OAHLLOKOSA-N 484.461 1.803 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C1CCN(C(=O)c2ccco2)CC1 9446487 DYXLRXZRIQBYMF-KRWDZBQOSA-N 495.579 1.236 0 40 JDAB COc1ccc(NCC(=O)N2NC(=C3C(=O)N(C)C(=O)N(C)C3=O)C[C@@H]2c2ccc(OC)cc2)cc1 9580973 ZAISRTLDXJZEPX-HXUWFJFHSA-N 493.520 1.898 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)cc1 9806623 HXSUJWMGWFQKJL-GOSISDBHSA-N 463.531 1.463 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O 10272089 BXCHVAJYPPWPRY-UHFFFAOYSA-N 458.522 1.643 0 40 JDAB Cn1c(=O)c2c(nc(NCc3ccco3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O 10385970 CGVBIZOCAREUSG-CQSZACIVSA-N 459.890 1.732 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1 12851831 WITFBQCHAPPHNW-RISOHXOYSA-N 469.585 1.698 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)NC(=O)N[C@H]1C 13069965 IUYJGXMWBPQBOS-LBPRGKRZSA-N 467.434 1.751 0 40 JDAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 16412460 WQRVBFZSOGYAJX-CJNGLKHVSA-N 477.505 1.894 0 40 JDAB COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(OC)cc2)cc1 16954098 YQKWYNSEKJNSKM-UHFFFAOYSA-N 494.533 1.983 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc(CN3C(=O)CNC3=O)cc1)CC2 19355123 OBJRXKYOHXUTBR-UHFFFAOYSA-N 467.478 1.497 0 40 JDAB COc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)/C=C/C(=O)O)C2=O)cc1 19848442 IKWUBHCKOPSDEL-KBOKABMXSA-N 452.419 1.725 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)c(C)c1 20032099 PDVDNLLLBAYSPX-LJQANCHMSA-N 479.624 1.976 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032346 XFWVDBYVJIHHFC-UHFFFAOYSA-N 469.585 1.319 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20032756 BHXYXQUMRCAROJ-UHFFFAOYSA-N 495.623 1.725 0 40 JDAB CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1 20503827 ZRIRXPXQNKLMGK-QNWVGRARSA-N 460.692 1.063 0 40 JDAB biogenic,in-vitro CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)s1 20604946 OJCSHQVJSXGHHI-UHFFFAOYSA-N 469.552 1.839 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1 20676629 JLNQGFRLCAGOAO-OAQYLSRUSA-N 471.508 1.443 0 40 JDAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1Cl 22610484 PWNPZGNCFKONOM-ZDUSSCGKSA-N 458.906 1.498 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1 22780941 OVNIHNQGUNUFQO-JOCHJYFZSA-N 490.670 1.818 0 40 JDAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)[C@H]1c1ccc(OC)cc1 23184511 CVZBIPJEAKIQFQ-FYYLOGMGSA-N 492.642 1.870 0 40 JDAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1nc(C)n(-c2nnc(C(F)(F)F)[nH]2)n1 24987948 LJTQNJFYHXPBBO-CYBMUJFWSA-N 462.392 1.708 0 40 JDAB CN(c1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1)S(C)(=O)=O 25050709 LHDICAIBJRFXJW-UHFFFAOYSA-N 494.595 1.221 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)CC2)c1C 35400147 WCWMPOQSNQFKSB-UHFFFAOYSA-N 489.576 1.458 0 40 JDAB C[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1 62734732 NRYDPRBSGSOEFW-IBGZPJMESA-N 488.610 1.833 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C)C(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2cc1OC 80358052 OGRRDRMAVXAAEQ-MRXNPFEDSA-N 497.527 1.406 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCN(CCc4ccncc4)CC3)C2=O)cc1 96223381 AYYIFSADPQRUGA-NRFANRHFSA-N 451.527 1.288 0 40 JDAB O=S(=O)(c1ccc2nc(O)nc(O)c2c1)N1CCN(C[C@@H](O)COC2CCCCC2)CC1 257336936 YQRILRDVASIURB-OAHLLOKOSA-N 466.560 1.058 0 40 JDAB CCOCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2366177 ACHPSLMZBQZZJK-UHFFFAOYSA-N 468.539 1.960 0 40 JDAB CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)s1 3407517 OVIRVKAPPYBXKZ-KRWDZBQOSA-N 481.600 1.515 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O 3448702 RMQBQTUIIRWTKR-QFIPXVFZSA-N 468.422 1.302 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCCN(C)C)cc2c1 6198510 IKNBQCXRTRJMAW-UHFFFAOYSA-N 475.659 1.887 0 40 JDAB CCN(C(=O)[C@@H](C)n1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C)[C@@H]1CCS(=O)(=O)C1 9949296 WVPOGCTVEJUCMY-IAGOWNOFSA-N 486.616 1.510 0 40 JDAB CCc1cccc(OC[C@@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 10385118 OILSVJPUANSQCQ-SFHVURJKSA-N 473.574 1.663 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 11858357 MEBUFIIGJZUERQ-UHFFFAOYSA-N 453.498 1.521 0 40 JDAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)c(=O)n(C)c1=O 13134468 PGZUXKCNXLMKEA-UHFFFAOYSA-N 458.544 1.801 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 13690448 DNNGDBHIVBYWDD-GOSISDBHSA-N 477.608 1.814 0 40 JDAB C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 14917104 GLICYAVOPIRRTO-UONOGXRCSA-N 498.454 1.334 0 40 JDAB O=C(NCCNC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(CN2CCOCC2)cc1 15220539 DPJZBIXAUCFGRO-UHFFFAOYSA-N 466.582 1.511 0 40 JDAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 16248060 HKDHJMMMIBNRER-UHFFFAOYSA-N 475.567 1.444 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)cc1C 17187454 UUTSYUKTBJDOQV-PMACEKPBSA-N 459.568 1.478 0 40 JDAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 19818680 NRHJGNFAZUZZGP-HSZRJFAPSA-N 479.581 1.563 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)NC2(CCCCCC2)C1=O 22025286 RDBLHCHXECPELY-KRWDZBQOSA-N 451.593 1.894 0 40 JDAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 23112911 UDIRFLRBFCTPOA-UHFFFAOYSA-N 468.901 1.575 0 40 JDAB Cc1ccc(Nc2nc(N)nc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)n2)cc1 23817825 DLBRKMHKWNGRSQ-FQEVSTJZSA-N 461.526 1.990 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)c12 32719583 DOXXAKKPZBAFNV-YWZLYKJASA-N 495.561 1.870 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4nc(C)cc4C)ncn3)CC2)c(OC)c1OC 35597306 VFAISPKUFKFKMA-UHFFFAOYSA-N 488.570 1.816 0 40 JDAB O=C1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2N1 36447687 BUJMPCWSLRJGQL-UHFFFAOYSA-N 468.579 1.857 0 40 JDAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 39984221 OGTHELWQBGNKHJ-UHFFFAOYSA-N 453.879 1.920 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCNC(=O)/C=C/c3ccco3)CC2)cc1 48272366 UYHAODHTVOJAMM-VMPITWQZSA-N 474.539 1.324 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@H]3C2=O)c1 90594571 KVEPHZKIDCJWCD-JZXOWHBKSA-N 466.471 1.960 0 40 JDAB O=C(NCCC1CC1)c1ccc(N2CCN(c3ccc(C(=O)NCCC4CC4)nn3)CC2)nn1 91302234 PEHCHHSXLZSHHQ-UHFFFAOYSA-N 464.574 1.653 0 40 JDAB CCOC(=O)/C=c1/s/c(=C\c2ccccc2OC(F)F)c(=O)n1CC(=O)N(CC)CC 96792896 DMSUYUOUWSVCOT-UBTMQFKDSA-N 454.495 1.552 0 40 JDAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n12 102813766 WRPMUSKKLWYKDI-VHROZSJRSA-N 466.515 1.876 0 40 JDAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c1C 103002248 HHWDMHFRSDRDSB-FVIURSGJSA-N 472.523 1.794 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 105351259 FTFKQTHVMIFSQO-PXLNBCAGSA-N 483.496 1.187 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCCC1=O 216494412 YPFHYQZOOGESCK-UHFFFAOYSA-N 479.580 1.517 0 40 JDAB O=c1/c(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)sc2n1CCCN=2 408842209 NUAYUTGONVOKTN-YBEGLDIGSA-N 482.381 1.596 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1 408995802 DWZKWQALIRWPQS-UHFFFAOYSA-N 479.002 1.387 0 40 JDAB CN1CC[C@H](C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)C1 585284660 HVUQXQDTSOEZDC-MBSDFSHPSA-N 465.978 1.517 0 40 JDAB CN1C(=O)[C@H]2C[C@@]3(O[C@H]1c1nc4ccccc4c(=O)n12)c1ccccc1N1C(=O)C2(CC2)N[C@H]13 1772591297 RTCAZLZSGMOEKY-UFFXRUGOSA-N 455.474 1.533 0 40 JDAB CN(C)C(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3 2037850062 MUYPTLBYWJHLLP-RBZQAINGSA-N 496.652 1.756 0 40 JDAB CCCc1cccc(OC[C@@H](N)C(C)C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 2037879729 MQBLMWKABXJQJE-FSSWDIPSSA-N 499.608 1.904 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(=O)OC)[C@@H]1c1cccs1 1833217 LBBHWOPBFYWEFD-QLKUMGTLSA-N 474.585 1.673 0 40 JDAB C[C@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3328944 CUUQKVHSYAAQQB-AWEZNQCLSA-N 456.480 1.123 0 40 JDAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4cccc(N(C)C)c4)CO[C@H]23)cc1 4147628 WAPGLTPXGHGXPS-UWHLTILDSA-N 466.498 1.677 0 40 JDAB biogenic,in-vitro CC[C@H](C)N(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 8626421 ZBLVURSOFQBMLE-DLBZAZTESA-N 459.586 1.516 0 40 JDAB NC(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)/c(=N/C(=O)c3ccc(Cl)cc3)s2)cc1 8770594 LHUNRDPFUNZWIG-GFMRDNFCSA-N 471.926 1.900 0 40 JDAB COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)nc(OC)n1 9183562 ILLWYXGGGZFRGY-CMKMFDCUSA-N 456.480 1.606 0 40 JDAB CCOC(=O)C1=NN(N=O)[C@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1 9462732 XOUXDHWTKUZDHT-HNNXBMFYSA-N 456.196 1.600 0 40 JDAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC[C@H]1CCCO1 9467695 RUNMAJCUBDIGAO-OAQYLSRUSA-N 473.533 1.752 0 40 JDAB CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9684526 YVWLHFALPXHYCX-QHCPKHFHSA-N 489.594 1.544 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2S1(=O)=O 10188078 RUCUIANBJQFPHX-ZDUSSCGKSA-N 487.519 1.449 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 12662654 ODGCJBNYHUTEBV-HOTGVXAUSA-N 457.593 1.947 0 40 JDAB biogenic CCCCn1c(N)c(N(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)C2CCCC2)c(=O)[nH]c1=O 12759460 OPKHLMFDWUITOM-RUZDIDTESA-N 496.568 1.662 0 40 JDAB O=C(Cn1nnc2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 13145526 NVKHAHSAWMSAQB-UHFFFAOYSA-N 463.903 1.105 0 40 JDAB Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CN4C(=O)c5ccccc5C4=O)nc3c12 13628347 HAVAICRSOCSBCF-UHFFFAOYSA-N 459.510 1.824 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 14014854 FJJHASFVENBIMG-UHFFFAOYSA-N 496.611 1.531 0 40 JDAB O=C(Cc1noc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 19198788 UWCUIBVVOSWCGW-UHFFFAOYSA-N 486.550 1.867 0 40 JDAB COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)N(C)C 20033221 GHXKMGQYEKRELC-UHFFFAOYSA-N 455.558 1.126 0 40 JDAB C[C@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1 27324923 OCRQHYWKVZGKOU-AWEZNQCLSA-N 483.568 1.041 0 40 JDAB CCn1c(=O)n(CCC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c2ccccc21 32848017 FDZJNYQYBLOIEP-QFIPXVFZSA-N 464.522 1.866 0 40 JDAB CC1(C)NC(=O)N(CC(=O)OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O 39210691 TWHFGVRPGUQQOM-UHFFFAOYSA-N 491.854 1.276 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN([C@H](C)C(=O)N3CCCCC3)CC2)cc1 78752121 IDNWJNZESLKGOW-IRLDBZIGSA-N 476.643 1.693 0 40 JDAB CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257290104 QBPVAJOQVNBZEZ-GPMSIDNRSA-N 453.465 1.227 0 40 JDAB Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 883799 YZOCAOMOHKFQMP-UHFFFAOYSA-N 451.574 1.218 0 40 JDAB O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2658596 WGPQDJBIXWQXLG-UHFFFAOYSA-N 450.538 1.787 0 40 JDAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 3336300 XRTIVWGVYANQMW-HNNXBMFYSA-N 460.508 1.548 0 40 JDAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 5957684 DPOMBQSFXWJVJW-WOJBJXKFSA-N 469.542 1.445 0 40 JDAB Cn1c(=O)c(C(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c(N)n(Cc2ccccc2)c1=O 9121324 GXAPZDCOGOZFPV-UHFFFAOYSA-N 497.577 1.257 0 40 JDAB O=C(c1cccs1)N1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 9590717 YRBCTBGCDAVHSO-UHFFFAOYSA-N 472.592 1.894 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC 9806174 ZWTTXOBZSFKOID-IBGZPJMESA-N 489.594 1.640 0 40 JDAB O=C(c1cccc(N2CCCS2(=O)=O)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 10259301 PIFLUTSHMBWKIU-UHFFFAOYSA-N 473.580 1.254 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386126 HZUGWIWCDSHKJB-GOSISDBHSA-N 484.601 1.057 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cnccn4)CC3)CC2)cc1 11543275 SJLWHBHFONRGNF-UHFFFAOYSA-N 487.582 1.403 0 40 JDAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12689586 OAAPMEBGYSYBIL-HNNXBMFYSA-N 452.562 1.367 0 40 JDAB O=C(Nc1ccc(I)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12820461 AFQQZDSYTILRCS-LBPRGKRZSA-N 461.281 1.395 0 40 JDAB Nc1c(N(C[C@@H]2CCCO2)C(=O)Cn2ccc(C(F)(F)F)n2)c(=O)[nH]c(=O)n1Cc1ccccc1 13037977 KAXTYUNUBKXJQZ-HNNXBMFYSA-N 492.458 1.595 0 40 JDAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13163505 KCFUFWDLUKUDAZ-INIZCTEOSA-N 466.589 1.758 0 40 JDAB CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCN(C)C 13625552 AHBVGTJBQRXJOM-BTYIYWSLSA-N 458.559 1.963 0 40 JDAB CCCCN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720913 TXYASJSUVVLCFN-HOTGVXAUSA-N 459.547 1.249 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)CC1 15718895 WQNANCXTKVJIEY-UHFFFAOYSA-N 496.611 1.532 0 40 JDAB CCOC(=O)CCCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N 15979755 IRSDEXANHIPBBT-UHFFFAOYSA-N 498.631 1.241 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16012635 OQMFCUJHSQGUCN-PBWVOLNLSA-N 456.861 1.275 0 40 JDAB O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16034015 FGCQQSFWAVNJSF-QYUDBREXSA-N 455.417 1.750 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cccc(Cl)c3)CC2)c1 20803192 YOHJVKDBLALZKJ-JOCHJYFZSA-N 499.999 1.826 0 40 JDAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)c2ccc(CCNS(C)(=O)=O)s2)C1=O 21762013 NPFKHVFNPYUJJG-LJQANCHMSA-N 471.507 1.768 0 40 JDAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N3CCC(C(=O)NC)CC3)c2)S1 23180702 WMYXZPIPIOQRSI-SFHVURJKSA-N 473.599 1.953 0 40 JDAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)NCCN2CCOCC2)c1 23866633 KJRTXLGUPMDNQV-UHFFFAOYSA-N 461.540 1.711 0 40 JDAB NC(=O)Cn1ncc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(Cl)c1=O 40158240 IHIGCZCHLADVJW-UHFFFAOYSA-N 461.931 1.046 0 40 JDAB NC(=O)c1ccccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 71772376 GZFGQSRNWJESFX-UHFFFAOYSA-N 462.422 1.529 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)NC(C)C)cc1N(C)S(=O)(=O)c1ccccc1 95117001 LSIIOUYOMAZJEW-UHFFFAOYSA-N 469.585 1.713 0 40 JDAB O=C(NCCCN1CCOCC1)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100787009 HUGRUTFDHAQGMM-DUOVIKOCSA-N 464.566 1.331 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222842728 GCKCYXIWFMLUPB-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223221931 COWREJOIZKJNRI-FQEVSTJZSA-N 464.563 1.992 0 40 JDAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224865139 MBUGYJMOZMBOCF-OAHLLOKOSA-N 461.515 1.914 0 40 JDAB CS(=O)(=O)c1ccc(CN2C[C@@H]3OCCS(=O)(=O)N(Cc4cccc(F)c4)[C@@H]3C2)cc1 1534645945 XDTINLGEHTZFNF-RTWAWAEBSA-N 468.572 1.644 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1cc(F)ccc1F 3336309 FSHBCLSEUCRHCM-UHFFFAOYSA-N 456.423 1.487 0 40 JDAB NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c1N 4356047 SHANSGUGXZSFFB-UHFFFAOYSA-N 459.528 1.644 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 6905098 CZVCOBYNCKPFQS-SFHVURJKSA-N 487.513 1.820 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O 8937032 ACMNSVSSASZYGO-AREMUKBSSA-N 490.564 1.941 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)CC1 9048307 FERYKIFEWJCJGC-NRFANRHFSA-N 474.583 1.699 0 40 JDAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1)S(=O)(=O)c1cccs1 9223109 QZYXLEFLOBIOLJ-UHFFFAOYSA-N 480.612 1.681 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 9282847 QMEPLNKGAMRPJE-ZDUSSCGKSA-N 479.580 1.740 0 40 JDAB CCOC(=O)C1=NN(N=O)[C@@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1 9462733 XOUXDHWTKUZDHT-OAHLLOKOSA-N 456.196 1.600 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1OC 9600391 NVISVDWCTHPWLL-IBGZPJMESA-N 497.957 1.137 0 40 JDAB Cc1ccccc1C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C 9633503 LGKYEYXSLSCHOE-HNAYVOBHSA-N 461.540 1.967 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccc2c(c1)OCCCO2 9713702 LGOJBAGRDWYQJD-UHFFFAOYSA-N 465.553 1.995 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2nc3nccc(C)n3n2)c1 12563725 YNXUDKWFGVGURQ-UHFFFAOYSA-N 486.602 1.467 0 40 JDAB COc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c(OC)c1 12581790 MONCSDNFCSJRBY-UHFFFAOYSA-N 456.484 1.213 0 40 JDAB Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1 12768429 FTFPJVFVUHNEOU-UHFFFAOYSA-N 458.584 1.944 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 12854867 WWMWLQAIMBLCBJ-CYBMUJFWSA-N 467.569 1.908 0 40 JDAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)n1c(=O)oc2ccccc21 14273919 QNSPARZSEZWONY-INIZCTEOSA-N 487.534 1.850 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3c(-c4ccccc4)cnn3c(=O)[nH]2)cc1 15084647 FRDIJPYJQSJSJS-UHFFFAOYSA-N 484.563 1.183 0 40 JDAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCCC1)CS2 15316217 HCPLTINMCMLTKG-KNQAVFIVSA-N 494.639 1.700 0 40 JDAB CCOC(=O)C1=C(CN2CCc3cc(S(=O)(=O)N(C)C)ccc32)NC(=O)N[C@H]1c1ccco1 15403080 BJZHQHUXONXBIE-FQEVSTJZSA-N 474.539 1.764 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)n(C)c1=O 15823532 DIZWEUAVIXBVCP-UHFFFAOYSA-N 474.565 1.712 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010202 BDRYVDPONKBAAI-XITLKHQFSA-N 470.888 1.584 0 40 JDAB Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cc4c(cc3Br)n(C)c(=O)n4C)ccc21 18199397 WUMXSKLZZDOYPA-UHFFFAOYSA-N 480.344 1.631 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1C 23732817 PWKIHWXBAHPELW-WBMJQRKESA-N 485.946 1.555 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3CC(C)C)CC2)cc1 24831912 XJPIQCPMGGQOEG-UHFFFAOYSA-N 466.589 1.157 0 40 JDAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)N(C)CC(=O)N1CCOCC1)CC2 35336590 PYHPVJHNLYIHIP-AREMUKBSSA-N 467.566 1.969 0 40 JDAB CNS(=O)(=O)c1cc(/C=C/C(=O)NCCN2CCN(c3cccc(C)c3)CC2)ccc1OC 40087030 DBHHAALFFWITMN-CSKARUKUSA-N 472.611 1.863 0 40 JDAB CCn1cc(C(=O)NC[C@H]2CCCO2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338610 UYUJMGAHYXUKEJ-LJQANCHMSA-N 475.615 1.940 0 40 JDAB CCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1 71771976 PTAWBVCMYGWZBO-UHFFFAOYSA-N 482.994 1.202 0 40 JDAB CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CCC(=O)N3CCOCC3)C(=O)[C@@H]21 101273329 MIZGDNXQSVWBDV-WMLLRYHISA-N 477.608 1.304 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222795519 JZWHRLKJEZPZTF-MRXNPFEDSA-N 493.582 1.642 0 40 JDAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1C 224288491 OQUQJHPCLCXKDO-UHFFFAOYSA-N 484.552 1.612 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COc2cccc(/C=c3\sc4ncnn4c3=O)c2)cc1 256055491 IMBIUBCAKSNNSE-WQRHYEAKSA-N 450.476 1.893 0 40 JDAB O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 524732181 CTKKHGSNPKVJOD-RNXXAXEJSA-N 459.616 1.109 0 40 JDAB biogenic N[C@@H]1C[C@H]2CN(C(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccccc3Cl)CCN2C1=O 594876038 AEKJOSRFHZYAOF-IOMROCGXSA-N 452.942 1.678 0 40 JDAB CS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2cc3c(cc2Br)CCCC(=O)N3)C1 1561505317 FBQGOPHWQDVDET-NSHDSACASA-N 451.364 1.532 0 40 JDAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O 2637264 DSBZUVBDWLNKMU-GOSISDBHSA-N 481.328 1.502 0 40 JDAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O 2655278 IIQYNOKLFGJSHG-MRXNPFEDSA-N 459.524 1.708 0 40 JDAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 3456344 BVZCIZKSBDEZIN-IBGZPJMESA-N 460.581 1.810 0 40 JDAB C[C@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 8682624 OZQVCHARCYRLTO-AWEZNQCLSA-N 467.559 1.428 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 9447922 BMKWBDXKAXZESK-UHFFFAOYSA-N 455.558 1.643 0 40 JDAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O 10059819 OLURATFAWXGBPL-UHFFFAOYSA-N 453.542 1.356 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 11906123 PWCXRQDWBLTWBF-UHFFFAOYSA-N 463.537 1.764 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O 12727550 LXKIZCLDCQUCMI-UHFFFAOYSA-N 455.437 1.496 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCC(F)(F)F 12789022 PSZXIFDPOBGRDX-AAEUAGOBSA-N 466.434 1.221 0 40 JDAB CCn1nc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O 12848254 CVJKWAPAPHSQPV-UHFFFAOYSA-N 460.487 1.829 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 12883793 LERNXAHDJSRORW-FKRWJQPVSA-N 491.500 1.818 0 40 JDAB biogenic CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)C1=O 13735907 UCMHJIHWHMSIIJ-UHFFFAOYSA-N 481.552 1.129 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 14252339 ZOAHXMCMWPGUGS-UHFFFAOYSA-N 498.627 1.859 0 40 JDAB CCN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1 20117012 XOPJYMUWBFSOMX-UHFFFAOYSA-N 463.582 1.690 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 20235215 QIZIDAHUHPZMAM-UHFFFAOYSA-N 476.556 1.939 0 40 JDAB NS(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)cc1 22711603 KDOKTYRVSKWESB-SCOAYWHSSA-N 475.504 1.338 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23157106 FSIJBARXAQXTCP-RUZDIDTESA-N 462.506 1.453 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)[C@@H]1COc2ccccc2O1 23845304 GSRCTNIXMFKTJC-NRFANRHFSA-N 461.540 1.466 0 40 JDAB Cc1cc(CN2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)no1 23866409 YBOSUEQFRQUUDX-UHFFFAOYSA-N 454.574 1.274 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2nnnn2-c2ccccc2)CC1 24774522 NEHNBVSTCCFTQW-UHFFFAOYSA-N 487.611 1.400 0 40 JDAB O=S(=O)(CCNS(=O)(=O)c1cc(Br)ccc1Br)NC1CC1 26841970 XOOLQZXDFDHQJW-UHFFFAOYSA-N 462.185 1.572 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 35414371 XGBPRGBQEMVIPU-NRFANRHFSA-N 482.493 1.090 0 40 JDAB Cc1ccc(NC(=O)c2ccc(N3NC(=O)CCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1 48302671 JXBVJJSBNIKZFK-UHFFFAOYSA-N 472.523 1.426 0 40 JDAB COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)N[C@H](C)c3ccccc3)CC2)cc1OC 55180302 DUUHSRHIYMEWCT-GOSISDBHSA-N 468.554 1.455 0 40 JDAB Cc1sc2ncn(CCC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2c1C 65594862 IZETWKKLRXTDAU-UHFFFAOYSA-N 467.595 1.926 0 40 JDAB O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 79493820 AZUUPOIRXYPGCV-OAQYLSRUSA-N 473.595 1.208 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223529246 AMPHRNLWRNNLJC-INIZCTEOSA-N 461.540 1.735 0 40 JDAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224267307 IENDBCVKMITPBX-INIZCTEOSA-N 499.611 1.295 0 40 JDAB CN(Cc1ccc(OCCn2cccn2)cc1)C[C@@]1(O)CCN(c2cc(N(C)C)ncn2)C1 585271133 RLVGAEZNUSEGOX-DEOSSOPVSA-N 451.575 1.891 0 40 JDAB Cc1noc(C)c1CC(=O)N1CCC2(CC=CC[C@H]3COCC[C@@H]3NC(=O)CNC2=O)CC1 1615525715 KPAKHRQFWVTUIM-ICSRJNTNSA-N 458.559 1.430 0 40 JDAB CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 936840 SXXIMLUBVCRJFK-HXUWFJFHSA-N 457.487 1.376 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Br)c(C(F)(F)F)nn3C)[C@@H]2SC1 2785566 GXHGACBSIKLFMM-QTTZVWFDSA-N 469.239 1.574 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)C2=O 3327797 ZHHXPOXDBBBKIB-QVKFZJNVSA-N 464.544 1.147 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)nc2n1 3356658 OYHZWJJBQVIAAL-UHFFFAOYSA-N 451.512 1.207 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4409374 LFLLYEPHQYHCNG-HTAPYJJXSA-N 455.515 1.844 0 40 JDAB Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(C)c1 8719029 AKHQLIUQIHSXPR-UHFFFAOYSA-N 477.550 1.745 0 40 JDAB COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 9373543 LFMUZOUUWOZLEC-UHFFFAOYSA-N 492.550 1.839 0 40 JDAB O=C(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 9490968 JMIJAURXHDWGGI-CYBMUJFWSA-N 482.975 1.854 0 40 JDAB NC(=O)c1ccsc1NC(=O)COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11052750 ZUXGAOJPVZQOQI-UHFFFAOYSA-N 497.459 1.702 0 40 JDAB O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 12310188 OLJNRTNJAXSDMO-UHFFFAOYSA-N 482.504 1.545 0 40 JDAB CCn1c(=O)c(C(=O)CN(C)Cc2ccc3c(c2)OCO3)c(N)n(Cc2ccccc2)c1=O 12582786 AGVUEHKVLOKGJM-UHFFFAOYSA-N 450.495 1.704 0 40 JDAB CCN(CC)Cc1ccc(CNC(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 12788125 QKUUMFXXUHQQAC-UHFFFAOYSA-N 460.600 1.548 0 40 JDAB O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 12882629 UNZNMYRTDVBSNM-RXYORGTDSA-N 497.891 1.854 0 40 JDAB biogenic O=C(CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)Nc1ccccc1N1CCOCC1 13040108 IWTQYFATDHJFRF-UHFFFAOYSA-N 480.537 1.746 0 40 JDAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 13120689 OAKFBHKXLNDKLH-UHFFFAOYSA-N 451.570 1.832 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCc4ccncc4)CC3)CC2)cc1 13733597 QYAONSXLIULUMT-UHFFFAOYSA-N 472.611 1.878 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)cc1 14094705 FILYAZURGDZMBF-HNNXBMFYSA-N 469.589 1.512 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCS(=O)(=O)C1 14231126 KNKYSGLCXRQGQX-WBVHZDCISA-N 472.585 1.052 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 14248321 FYGLNKCYLSAGBA-HUUCEWRRSA-N 487.534 1.928 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 15936295 KXFBYQQWLNTXBC-NRFANRHFSA-N 468.510 1.917 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 15958590 FKNYZLPNAVUPGM-BKJGLDIHSA-N 482.924 1.453 0 40 JDAB biogenic Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15969355 QRDNMMLBFGSOCA-CPVJYWEUSA-N 490.516 1.218 0 40 JDAB biogenic COC(=O)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 16052717 MIFGOLAMNLSLGH-GMBSWORKSA-N 467.494 1.029 0 40 JDAB in-vitro COc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1 21548630 IAYFRYNJSFYLEH-LJQANCHMSA-N 463.943 1.987 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 23053483 BTXGXOVEOPGUNW-UHFFFAOYSA-N 480.612 1.157 0 40 JDAB COc1cccc([C@@H](NS(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)c2nccn2C)c1 24709460 ZIZRVERXBFPDJA-HXUWFJFHSA-N 496.586 1.897 0 40 JDAB O=C(NCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 25285286 LIEDUYWMSIFSQM-UHFFFAOYSA-N 461.540 1.711 0 40 JDAB COc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(C)C2=O)c(OC)c1 43737347 IGAUSSOLVQWTTA-NWJQHBQLSA-N 494.548 1.222 0 40 JDAB biogenic CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCCCc4ccccc4)c(=O)c3s2)C1 67226323 PLALBSNHKCDWPY-SFHVURJKSA-N 482.610 1.955 0 40 JDAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)s1 222605077 NRUPKINAKCQEOU-UHFFFAOYSA-N 459.575 1.134 0 40 JDAB Cn1c(=O)sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 224350815 CGNZBRMDSTZARH-UHFFFAOYSA-N 497.620 1.742 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c(OC)c1 408653043 HIDYCJYOSWVVEV-INIZCTEOSA-N 455.467 1.687 0 40 JDAB CC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 1365423 WPVMHLNLTHVAEM-KRWDZBQOSA-N 454.512 1.904 0 40 JDAB CC(C)(C)OC(=O)C(I)(C(=O)OC(C)(C)C)c1ccc2nnnn2n1 2601368 DONIKTZSSINGSJ-UHFFFAOYSA-N 461.260 1.833 0 40 JDAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc1 3271785 BYUFOVOPWZOREK-UHFFFAOYSA-N 488.595 1.719 0 40 JDAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC 3450756 UUQYANVQVFOBMQ-UHFFFAOYSA-N 486.550 1.117 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cc(=O)c3ccccc3o2)CC1 8611571 JSJRNWPZPOOJTL-UHFFFAOYSA-N 471.535 1.683 0 40 JDAB COc1ccc([C@H](CC(=O)NCC(=O)O)NC(=O)COc2ccc3ccc(=O)oc3c2)cc1OC 8764240 FYJACFFLLHIYAH-KRWDZBQOSA-N 484.461 1.637 0 40 JDAB biogenic COCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1 9507325 YGFPBPIZKYKYPC-UHFFFAOYSA-N 478.962 1.590 0 40 JDAB COc1cc(CCC(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 9508491 RNGWMUDLCDREDI-KRWDZBQOSA-N 471.572 1.860 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 9546734 IXQNQXNXHNSPPO-XDHUDOTRSA-N 488.610 1.509 0 40 JDAB C[C@H](NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)O)c1cccc(Cl)c1 9690919 JLAWRNWTIKMSLQ-XEKQOVJPSA-N 472.922 1.927 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1 10274535 UNQIYIDIVUPDFI-UHFFFAOYSA-N 490.563 1.574 0 40 JDAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 10791987 XDDCPYXLWYUVNN-AWEZNQCLSA-N 483.568 1.371 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccccc1N1CCOCC1 11858116 SGFXBJJDKCXHGZ-UHFFFAOYSA-N 465.553 1.699 0 40 JDAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)n1C 12866228 UKRRTNPWAHZRSL-UHFFFAOYSA-N 469.589 1.662 0 40 JDAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 20803004 GLYFJRGQFHFYNN-QFIPXVFZSA-N 483.544 1.312 0 40 JDAB COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(NC(C)=O)c2)N2CCN(C)CC2)cc1 22795666 WRXNEXTVQUXSAC-QFIPXVFZSA-N 453.543 1.697 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)sc2c1CCCC2 35414333 ULSJBXPSMFCNPG-SFHVURJKSA-N 484.578 1.649 0 40 JDAB O=C1N[C@@H](CCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C(O)=Nc2ccccc21 44902826 YJURVKONPOIXBF-GHTZIAJQSA-N 478.505 1.678 0 40 JDAB Cc1ccn2c(CN3CCN(C(=O)c4ccc(S(=O)(=O)NC5CC5)o4)CC3)c(C)nc2c1 95350054 WFWRPRPSJZWYLN-UHFFFAOYSA-N 457.556 1.943 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)c1 102777483 VDNQUEOEMHWQGU-GBESFXJTSA-N 459.568 1.476 0 40 JDAB O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 103526634 OSDRGYHAAJZKRC-SJLPKXTDSA-N 450.838 1.413 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225028872 XGSMETDNYCEBSL-UHFFFAOYSA-N 487.575 1.921 0 40 JDAB CCOC(=O)[C@H]1[C@H](c2ccccc2O)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 245239564 KNYADTGOIGPKBV-RAZVHJQOSA-N 489.365 1.939 0 40 JDAB COc1ccccc1N1CCC(O)(CN2CC[C@@](O)(CN3CCC(NC(C)=O)CC3)C2)CC1 257214633 CMRQZDZARDKVLE-RUZDIDTESA-N 460.619 1.064 0 40 JDAB CC(=O)Nc1ccc(NC(=O)CN2[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]2c2ccccc2)cc1 257257082 KOAUZCKPODWNNP-FIXSFTCYSA-N 465.554 1.992 0 40 JDAB Cc1cn([C@H]2CN(C(=O)c3ccc4c(c3)ncn4C(C)C)C[C@H](O)C[C@]2(C)O)c(=O)nc1O 257322760 WHHUMOVWEJERCM-ICPLQIHGSA-N 455.515 1.387 0 40 JDAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1cc(C)nc(C2(C)CCN(C)CC2)n1 257328281 XEZLDIFMGUFSTB-JOCHJYFZSA-N 464.614 1.841 0 40 JDAB COc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 408619299 LNTCJJHNLGEUTE-UHFFFAOYSA-N 477.583 1.656 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)c1 408666359 HMTCKCFBOHFEHI-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)CC1 408713717 PQXSVDMVJWFJNV-HNNXBMFYSA-N 457.524 1.536 0 40 JDAB O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCC1 616581108 VJWYXHXDBBQCAP-UHFFFAOYSA-N 462.543 1.752 0 40 JDAB CCn1cc(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)c(C)n1 643913420 WVMAHUUNVMTNFS-UBFVSLLYSA-N 482.666 1.825 0 40 JDAB O=C(NC[C@@H](O)CO)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2 2037949468 BDQFMGXCQFBUKK-RUZDIDTESA-N 484.593 1.750 0 40 JDAB NC(=O)c1ccc(C(F)(F)F)n(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=O 9112691 LORJMBIZRWJMNC-MDWZMJQESA-N 498.483 1.111 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1F)c(=O)n2Cc1ccccc1 9129260 QYCMJOQWHQFJBX-UHFFFAOYSA-N 469.448 1.971 0 40 JDAB O=C(CCC(=O)N1CCOCC1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9689677 LZZPHEIDFFMUFI-UHFFFAOYSA-N 475.523 1.836 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3[C@@H](C)CC)C2)c(=O)n(C)c1=O 10219573 LIFISYRTVQEHEK-JKSUJKDBSA-N 484.553 1.832 0 40 JDAB CCc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1 11997629 JWHZTBLSUKXXHE-FQEVSTJZSA-N 465.597 1.897 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)cc1 12016149 XPBNGGGEXUUQAJ-UHFFFAOYSA-N 470.569 1.991 0 40 JDAB COc1cc(CNC(=O)[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)ccn1 12585992 JMDNZRTYWIRZAM-OAQYLSRUSA-N 490.582 1.182 0 40 JDAB CN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12685827 GHCKHYXNRJTOSL-UHFFFAOYSA-N 465.597 1.874 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 12757387 YCGDDGCQMHBSDP-QFBILLFUSA-N 465.572 1.898 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nnc4nc(C)cc(C)n34)CC2)cc1 12770857 CGIMPTILSLWXPA-UHFFFAOYSA-N 472.571 1.857 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NC1CCN(Cc2ccccc2)CC1 12774267 YXGSNCUXQWFWMC-RUZDIDTESA-N 478.593 1.751 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCC(F)(F)F 12789017 PSZXIFDPOBGRDX-YPMHNXCESA-N 466.434 1.221 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1 12919069 MXOYURIMYQCBQX-QGZVFWFLSA-N 472.567 1.886 0 40 JDAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NOCc1ccccc1 12982188 MVDUDGKNYRTXPI-NRFANRHFSA-N 475.567 1.710 0 40 JDAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13039340 XBMQISRIWXUZAD-UHFFFAOYSA-N 455.496 1.185 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13062912 BXWPONMQAIYYED-UHFFFAOYSA-N 451.570 1.829 0 40 JDAB O=C(NNC(=O)c1n[nH]c2c1CCCC2)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13230098 YPHFZXTWAXXABM-UHFFFAOYSA-N 450.476 1.741 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15957798 PPCQBNMKPYVVMJ-HMSHQKHKSA-N 482.924 1.535 0 40 JDAB biogenic NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022294 NDQQAFYXYIQWJA-FAODYONGSA-N 497.349 1.288 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)on2)c1 17025650 YASVCGIHFOXSCW-UHFFFAOYSA-N 469.483 1.271 0 40 JDAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1 18016693 QHDXYGROJVIEQO-SWLSCSKDSA-N 458.508 1.921 0 40 JDAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)c(Cl)c2)CC1 19820859 MNGDURQBHHMXRC-GOSISDBHSA-N 479.965 1.078 0 40 JDAB CCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 20080699 MSLDKMRCUAEXAL-JTSKRJEESA-N 483.573 1.438 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 20768969 GASYHRNQYHTHKA-UHFFFAOYSA-N 475.567 1.463 0 40 JDAB Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccccc3F)n2)c(C)c1Br 21455192 WSYMRVYYERGDBW-UHFFFAOYSA-N 465.283 1.993 0 40 JDAB COc1ccc([C@H](NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc2)cc1 22798971 GZCZBNYBJKHXDE-AREMUKBSSA-N 466.582 1.377 0 40 JDAB CC(=O)NCCCc1ccc(C(=O)COC(=O)c2sccc2S(=O)(=O)N2CCOCC2)cc1 22988849 UPORSPQPJBOTGB-UHFFFAOYSA-N 494.591 1.877 0 40 JDAB O=S1(=O)CC[C@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)C1 48286470 VPRYIURYIIFSTI-AWEZNQCLSA-N 488.525 1.745 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2Cc1ccccc1F 72260223 OMGFDYSGZPFADC-UHFFFAOYSA-N 462.485 1.573 0 40 JDAB COCCn1nc([C@H]2CCCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)C2)n(C2CC2)c1=O 77150737 XVPSAWDVGPQLMI-ROUUACIJSA-N 453.543 1.785 0 40 JDAB CC(C)C[C@H](C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102020916 FJJBEYMJYOMHMZ-XYJFISCASA-N 474.535 1.740 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](C(=O)NCc3ccccn3)C(C)C)c(=O)c2cc1OC 207894365 LTTFUMVLJSODEK-OAQYLSRUSA-N 453.499 1.266 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222810911 ZZAZRJAJKBMJLF-INIZCTEOSA-N 480.562 1.610 0 40 JDAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224537315 VSASXUMFQFYNKI-IBGZPJMESA-N 473.551 1.783 0 40 JDAB COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)cc1 408578326 KSYMMIHURKFAMT-LJQANCHMSA-N 496.564 1.514 0 40 JDAB Cc1cc(=NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)[nH]n1C 2037879237 HRPMJWYIAMEBKU-SANMLTNESA-N 494.596 1.056 0 40 JDAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1)C(=O)NC(N)=O 2618045 ALINGPGPTVXDGX-GFCCVEGCSA-N 492.558 1.999 0 40 JDAB O=C(COc1ccccc1Cl)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 4165718 IAEUUIIOQSRASQ-UHFFFAOYSA-N 452.916 1.795 0 40 JDAB CCOC(=S)S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4758375 GYORARISFGRNMU-UYJHQMFVSA-N 452.503 1.124 0 40 JDAB COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 6232631 HLPHYGWNSYKHTM-VBEQINLCSA-N 450.488 1.537 0 40 JDAB CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1 6531120 UPISRVMUGKJCIY-UHFFFAOYSA-N 471.612 1.588 0 40 JDAB COC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 8665466 PQBACKCLKSQGSD-ZDUSSCGKSA-N 473.567 1.574 0 40 JDAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(C[C@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)ccc21 9313867 GYOUSNHMCOOWIW-IAGOWNOFSA-N 489.571 1.872 0 40 JDAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(C(=O)c2cccs2)CC1 9385884 BOPGCYCOUUGBNS-UHFFFAOYSA-N 494.614 1.568 0 40 JDAB COc1ccc(CCNC(=O)CN2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)cc1OC 9419659 SXKHFYUAIROHHP-UHFFFAOYSA-N 480.565 1.949 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9544951 UJVHFENFEGGSNN-KRWDZBQOSA-N 457.961 1.457 0 40 JDAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N[C@@H]1CCS(=O)(=O)C1 9579194 JVMFKQSVSJBGGJ-CYBMUJFWSA-N 473.598 1.398 0 40 JDAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 9870176 SUCOECVFEYGMIL-FPTDNZKUSA-N 469.523 1.088 0 40 JDAB NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1N 12474123 HEFPVZSUQRNDRE-KXBFYZLASA-N 499.549 1.802 0 40 JDAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 12802633 OHEIVBFGMVNMHL-XMMPIXPASA-N 485.508 1.871 0 40 JDAB NC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13031337 QBKUJBZOVTUICR-UHFFFAOYSA-N 458.565 1.945 0 40 JDAB O=C(Cn1c(=O)cnc2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13120484 GZYQGHGRWAPFBW-UHFFFAOYSA-N 453.458 1.923 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 17051752 SSMXWJKHPIZHIK-UHFFFAOYSA-N 491.635 1.929 0 40 JDAB CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 19818683 VNDIRRYXVCGWBV-QHCPKHFHSA-N 497.571 1.702 0 40 JDAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(OC)c2)CC1 19961839 NGIPQHKAWRMMAH-XMMPIXPASA-N 493.608 1.735 0 40 JDAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N(C)CC(=O)N4CCN(C)CC4)c12)OC(C)(C)CC3 20759677 IIDFUMJOOQHVRZ-UHFFFAOYSA-N 471.554 1.816 0 40 JDAB biogenic O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)cc21 22990191 AJHTZADAWXKMJP-UHFFFAOYSA-N 487.412 1.590 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23731973 NDKMPFDRZMOQRM-UHFFFAOYSA-N 473.580 1.254 0 40 JDAB CCOc1ccc(OCCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 32910349 RHOPPGWPBHWVFJ-UHFFFAOYSA-N 450.513 1.404 0 40 JDAB CCOC(=O)c1c(C)oc2nc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)[nH]c(=O)c12 39972159 XARBLCSBFUETHM-UHFFFAOYSA-N 474.539 1.649 0 40 JDAB O=C(NCCCCN1CCOCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 40154771 BREHBUUHLWSRRD-UHFFFAOYSA-N 455.485 1.588 0 40 JDAB CCOP(=O)(OCC)[C@H]1OC[C@@H](O)[C@@H]([C@@H]2O[C@H](P(=O)(OCC)OCC)OC[C@H]2O)O1 104211891 FTEWMJLNVMEBBK-FWXGHANASA-N 478.368 1.638 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(C)ccc2C)CC1=O 139010097 ZEPPXEAMZBBKLK-INIZCTEOSA-N 469.494 1.996 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222795115 NTXIBRCNMKDXRS-INIZCTEOSA-N 463.556 1.633 0 40 JDAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 222895650 ARVODMHTNXZFTJ-OAHLLOKOSA-N 479.530 1.479 0 40 JDAB COC(=O)CSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)s1 225495170 XCUGALCBFHAOQU-UHFFFAOYSA-N 472.570 1.218 0 40 JDAB O=C1CSC(=S)[C@H]1[C@@H](CSSC[C@H](C(=O)O)N1C(=O)CSC1=S)C(=O)O 245229190 PZGFMVDBEHRHRC-KCRUCZTKSA-N 471.650 1.642 0 40 JDAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCN(C)C1=O 643564372 HLBIWOMMARILBC-RXVVDRJESA-N 480.565 1.280 0 40 JDAB CN1CCC2(CCCCN(C(=O)c3ccc4nc[nH]c4c3)CC[C@H](O)[C@H](O)COC2=O)CC1 643580374 FCSDTHNRMJYKNR-LEWJYISDSA-N 458.559 1.556 0 40 JDAB CC(=O)N1CCN(Cc2cccnc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913461 YWMFOSACDPMBCY-WXFUMESZSA-N 451.608 1.696 0 40 JDAB CC1=c2c(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)ncnc2=C(O)C1 1560410691 FNTAKPBWCPDTLZ-LJQANCHMSA-N 455.990 1.801 0 40 JDAB COc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(Br)c1)CN=3)C(=O)N2 2327684 VJLBLSCSVCPGBI-MSUUIHNZSA-N 471.336 1.887 0 40 JDAB C[C@@H](OC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1 3342996 XOALPWPRBHICKE-DYVFJYSZSA-N 485.356 1.336 0 40 JDAB COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C(=O)O)[C@@](O)(CO)[C@H]2O 4720830 XUCBEPRXAGBDCB-SQVLJLFZSA-N 464.467 1.333 0 40 JDAB biogenic CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1 8915208 MRHGLOOMRAACAM-ZDUSSCGKSA-N 461.924 1.502 0 40 JDAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)CC(=O)Nc1cccc(F)c1 9125968 RJHFYKSAEXVRHW-UHFFFAOYSA-N 464.519 1.356 0 40 JDAB Cc1csc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)n1 9382049 QDUCGGFIRHNTFT-UHFFFAOYSA-N 473.515 1.870 0 40 JDAB CCn1c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc21 9411819 TUKWMUVXVIMZIJ-UHFFFAOYSA-N 474.539 1.491 0 40 JDAB COc1ccc(CNC(=O)C[C@H]2C(=O)Nc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)cc1OC 9442516 WYISRJMNIVUPAM-QGZVFWFLSA-N 478.505 1.355 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)C1=O 12819730 BWZYTSNVSJUYQG-RNODOKPDSA-N 493.567 1.027 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 14142115 HVJBABODPFZOKE-INIZCTEOSA-N 451.574 1.429 0 40 JDAB O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=N1 14607010 HPSXOWQFROVTNG-GOSISDBHSA-N 493.520 1.187 0 40 JDAB CCN(C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)[C@H]1CCS(=O)(=O)C1 14922093 AQJZKSHJQOOUOI-RXVVDRJESA-N 497.683 1.296 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2cc(Cl)ccc2OC)c1=O 15554106 QRSOMROXMKDRPU-UHFFFAOYSA-N 451.911 1.140 0 40 JDAB CN1C(=O)N(C)C(=O)C(Cc2ccc3c(c2)OCO3)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 19702945 WQFNWYOGGGSASB-MSOLQXFVSA-N 492.532 1.276 0 40 JDAB biogenic COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1 19856493 BRNRBKUYXUEUSC-MRXNPFEDSA-N 461.540 1.961 0 40 JDAB C[C@H](OC(=O)CN1CSCC1=O)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 21464700 HIQYWLZWXYQVTL-ZDUSSCGKSA-N 490.003 1.918 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 22804855 GPAZOWLRRRJJRN-XMMPIXPASA-N 483.634 1.955 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C(=O)N2CCN(C)CC2)cc1 22996629 MOKMNIZCUWRTSU-UHFFFAOYSA-N 499.637 1.702 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)ccc1OC 23111727 FBQWGKQXVGOWCL-UHFFFAOYSA-N 455.558 1.220 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1(N2CCOCC2)CCCCC1 23718096 RPIUOQLNYNUOTI-UHFFFAOYSA-N 479.643 1.791 0 40 JDAB O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23995527 ZPTFIQBNSGMPFO-ZDUSSCGKSA-N 496.438 1.379 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(=O)[nH]c1=O 24991495 HLRQAZTXHLISOI-HNNXBMFYSA-N 495.577 1.512 0 40 JDAB O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 25033529 CUQSHWOVKOUTFV-HTAPYJJXSA-N 465.535 1.934 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O 32838793 MFHWTDQARIOBFM-UHFFFAOYSA-N 459.480 1.023 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 36384680 NEIDVCVBRBKDOI-OAQYLSRUSA-N 483.656 1.092 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(C)CC(=O)Nc3cc(C)on3)CC2=O)cc1 48261096 JNVAMVDORJRWKU-INIZCTEOSA-N 491.570 1.464 0 40 JDAB O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21)NCCS(=O)(=O)c1ccc(F)cc1 72325419 QBZXSLDBDIRSAO-IBGZPJMESA-N 459.499 1.367 0 40 JDAB biogenic Cc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)c1 100230329 BPWSRYVGIDEEAK-FQEVSTJZSA-N 459.384 1.428 0 40 JDAB CC(=O)N1CCc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc21 224264940 KHZGNAWDUSELAS-UHFFFAOYSA-N 467.569 1.203 0 40 JDAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)C1 593821701 RRJOXNZOFLAFKX-FQEVSTJZSA-N 499.579 1.735 0 40 JDAB Cc1ccsc1S(=O)(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(S(C)(=O)=O)C[C@@H]21 2055795913 SVKPMXYSOAZPLX-OXJNMPFZSA-N 489.685 1.587 0 40 JDAB CC(=O)O[C@@H]1C[C@@]2(O)[C@@H](C)C(=O)[C@@]3([C@@H]1[C@@]1(C)[C@@H](C[C@H]3O)C(C)(C)CC[C@H]1OC(C)=O)[C@H]2O 4268194 VBDLQDDQOOVLBG-ZXBBKWLQSA-N 452.544 1.374 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)CC1 9412257 KTVYSKOHXXXGGR-FPTDNZKUSA-N 495.602 1.261 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2ccnc2)cc1 9468548 DKAKZGVWQHLJHV-KRWDZBQOSA-N 476.580 1.933 0 40 JDAB O=C(COC(=O)CNC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9509719 XXPZYOSXQNHMGU-UHFFFAOYSA-N 463.487 1.522 0 40 JDAB CNC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 9609712 MYDWRRNGTUEXMZ-OAHLLOKOSA-N 491.595 1.834 0 40 JDAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 9988720 TYHSKUMHCKJFJQ-GOSISDBHSA-N 467.931 1.924 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 12140290 MAAJHKCNYITNBE-HNNXBMFYSA-N 457.961 1.571 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NC1CCC(O)CC1 13011620 RAVGPJPHOTUVHF-XCVCLJGOSA-N 453.586 1.015 0 40 JDAB COc1ccc(C(=O)NCCNC(=O)c2nc(Cn3cc(Br)cn3)no2)cc1OC 15082679 SHUSRIARPGDPEG-UHFFFAOYSA-N 479.291 1.254 0 40 JDAB C[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 17989920 CHQUOOJVBHFZJU-GFCCVEGCSA-N 479.411 1.906 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(CCNS(C)(=O)=O)s2)CC1 18127912 GGAWYOVVYUMNMG-UHFFFAOYSA-N 478.640 1.853 0 40 JDAB O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 23152752 NRDIXMNCNSIIOS-UHFFFAOYSA-N 497.581 1.465 0 40 JDAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 32865613 PRKLAIFAZQFURW-MRXNPFEDSA-N 473.459 1.798 0 40 JDAB Cc1ccc(N2C(=O)N(CC(=O)N3CCN(c4nn5c(C)cc(=O)nc5s4)CC3)C(=O)[C@@H]2C)cc1 32909772 SKUMYCCWDIIOLY-INIZCTEOSA-N 495.565 1.274 0 40 JDAB COc1ccc(CN2CCN(S(=O)(=O)c3ccc(CC(=O)O)s3)CC2)c(OC)c1OC 49592564 GXNABAHDMHRAIR-UHFFFAOYSA-N 470.569 1.908 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(CC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57607113 AQIANUAAJINVOT-IBGZPJMESA-N 454.531 1.821 0 40 JDAB Nc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncc1S(=O)(=O)c1ccccc1 71771857 LNHXFARWJSLNPB-UHFFFAOYSA-N 453.524 1.943 0 40 JDAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cnccn4)CC3)O2)c1 96036661 VEHOXXUIJOSLSI-HXUWFJFHSA-N 462.510 1.528 0 40 JDAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)C4CCOCC4)CC3)O2)c1 96036679 XPNFHVTYZUFYGW-OAQYLSRUSA-N 468.554 1.851 0 40 JDAB Cc1nccn1[C@@H]1CCC[C@@H](NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[C@H]1O 257210717 BVVKQHUXQZJJCP-NJDAHSKKSA-N 461.588 1.012 0 40 JDAB CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)N3CCN(c4ccncc4)CC3)c3ccccn23)C1 306143545 YFFKTYAEQSOTNF-SFHVURJKSA-N 468.583 1.831 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O 408651713 DMXBQHQWCIJWTK-INIZCTEOSA-N 483.477 1.582 0 40 JDAB COc1ccccc1[C@]1(C)NC(=O)N(CC(=O)Nc2cncc(OCC(F)(F)F)n2)C1=O 1130935373 UDSRSUFCQJNWFM-SFHVURJKSA-N 453.377 1.832 0 40 JDAB Ic1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 842758 ICZRXNXNSRDOKG-UHFFFAOYSA-N 468.299 1.893 0 40 JDAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c(=O)n(C)c1=O 2630278 IMZHEMHIAFARNY-UHFFFAOYSA-N 468.466 1.670 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 8768678 TWAOCURHIRYSIB-UHFFFAOYSA-N 485.534 1.651 0 40 JDAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(S(N)(=O)=O)cc1 9441427 XZWKMFSEZGHHSN-CQSZACIVSA-N 469.560 1.751 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2ncccn2)CC1 9724349 KWBXWKYIDQICTP-HXUWFJFHSA-N 475.571 1.290 0 40 JDAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 9743165 KUUWWQIMDCMUDO-SFHVURJKSA-N 473.551 1.781 0 40 JDAB CCn1c(SCn2nnc3ccccc3c2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9969024 SEBFUIKVHSUJGI-UHFFFAOYSA-N 486.579 1.932 0 40 JDAB C[C@H]1CCCCN1CCCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C 12556667 VUICGMKPSIHIEH-IBGZPJMESA-N 491.658 1.908 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1 13120720 WBCYLLUYBHAFSN-UHFFFAOYSA-N 491.592 1.943 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2cccs2)n1N 13134292 GYGLIUHYCWPREJ-UHFFFAOYSA-N 468.586 1.710 0 40 JDAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NC[C@H]1CCCO1 13501961 RMPQWTZFWQWWHS-MRXNPFEDSA-N 474.539 1.961 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)Nc1ccccc1 15962295 IXACVZXYYMSNMY-PVAQLMIFSA-N 466.515 1.508 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16021363 PGTOZFXSRUKCPY-FAODYONGSA-N 470.888 1.665 0 40 JDAB O=C(NCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccccc1 19831110 FLNLWEIWBUYXFH-UHFFFAOYSA-N 464.975 1.079 0 40 JDAB CCn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1cccc(OC)c1 21713696 AOTQWQHOMVLYOZ-UHFFFAOYSA-N 465.485 1.892 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)[C@@H]1CCS(=O)(=O)C1 22419198 PGGKBAAMNDAAPT-SMDDNHRTSA-N 493.611 1.208 0 40 JDAB O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 22799893 YSEOGZIMJLHBRV-UHFFFAOYSA-N 471.489 1.501 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@@H](C)O[C@H](C)C1 24988170 FKVJFKLEZVESKB-CBZIJGRNSA-N 482.555 1.178 0 40 JDAB O=C(CN1CCN(CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1)Nc1cccc(F)c1 30282800 AHYDQHHIDDWNOT-UHFFFAOYSA-N 459.503 1.392 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C1 31772835 RBFXZCKBBPRJML-FQEVSTJZSA-N 484.621 1.158 0 40 JDAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 36386777 TTZJKZZLESSTFG-MDWZMJQESA-N 472.523 1.682 0 40 JDAB C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 39978321 AHYUNHWFWJNKIH-OLZOCXBDSA-N 452.460 1.469 0 40 JDAB O=C(CN1CCC(CCN2CCOCC2)CC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 62592070 OLQJLVQUYRZVHC-UHFFFAOYSA-N 499.077 1.607 0 40 JDAB COc1ccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(CN4CCOCC4)on3)CC[C@@H]2O)cc1 77263444 JWYPGIFKWWVNEH-ILWGZMRPSA-N 460.531 1.788 0 40 JDAB biogenic,in-vitro COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(S(=O)(=O)C4CC4)CC3)O2)c1 96036677 CBFATHBSVYQBJT-LJQANCHMSA-N 460.556 1.390 0 40 JDAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nc(-c3ccc4c(c3)CC(=O)N4)cs2)n(C)c1=O 96304939 UHVFJMXAAKVEOB-UHFFFAOYSA-N 479.522 1.471 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 223043309 FEVPYRCNEPAXFO-GOTSBHOMSA-N 487.622 1.813 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1N1C(=O)CCC1=O 224956444 BMQKARVHHRBVGV-UHFFFAOYSA-N 493.563 1.934 0 40 JDAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)cc1N1C(=O)CCC1=O 225852688 WILDTXFNIVTOTQ-UHFFFAOYSA-N 471.535 1.950 0 40 JDAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1 408625017 WLWROLWODZQWQT-UHFFFAOYSA-N 451.976 1.979 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)[C@H]2COc3ccccc3O2)c(=O)[nH]c1=O 3324276 HHIHTTBQDOCSSH-QGZVFWFLSA-N 474.514 1.291 0 40 JDAB COc1cc(C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@H](O[C@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O 4972872 BTDVYOKUHWMJJD-DINBMMLPSA-N 497.500 1.907 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2N)cc1OC 9507955 GNVHTDBDKAACOD-UHFFFAOYSA-N 492.583 1.657 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(-n2cnnn2)c1 9995879 XMLVOMRRXVRQNF-UHFFFAOYSA-N 488.526 1.099 0 40 JDAB CCc1ccccc1NC(=O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 10224555 VYIAUOKMPFIPNK-UHFFFAOYSA-N 486.594 1.617 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(OC)cc2OC)n2nnnc2N1 10232248 SDFGTWJFXXMVCS-SFHVURJKSA-N 466.410 1.923 0 40 JDAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2cnccn2)CC1 11544955 SIKFCXYCYSXYOF-UHFFFAOYSA-N 458.316 1.964 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1 11904817 XPHNSKJUEGCKIH-UHFFFAOYSA-N 492.623 1.923 0 40 JDAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 12140191 SZBHYRCSZONFCX-GOSISDBHSA-N 453.467 1.135 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1 12567714 IOHRYGYNQPXEND-PJSUUKDQSA-N 453.586 1.646 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2c1ccc(OC)c2OC 12662603 LGZPVZJBDYTOBN-QQMNAOGKSA-N 482.489 1.764 0 40 JDAB biogenic CCCCN(C(=O)CNc1ccc(-n2cnnn2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12762582 QMTSCTZVKZRIBO-UHFFFAOYSA-N 489.540 1.388 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O 13126006 PJPYXYMZBFSVEN-UHFFFAOYSA-N 498.561 1.026 0 40 JDAB CCCn1c(N)c(C(=O)CSc2nnc(-c3cccc(C)c3)n2CCOC)c(=O)[nH]c1=O 13150595 SKMCRCMSIKKFHG-UHFFFAOYSA-N 458.544 1.717 0 40 JDAB COCCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 14241005 WCIOVLFUSKTDQH-QGZVFWFLSA-N 450.586 1.899 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)[C@@H]1CCS(=O)(=O)C1 14249433 WEYQMFOFZWAZHO-GOEBONIOSA-N 488.518 1.657 0 40 JDAB CCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)ccc2OC)CC1 19821061 VQJQGJHUHOYHOQ-LPHOPBHVSA-N 459.586 1.218 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1CCN1CCOCC1 22406713 VFRVVIMOKPOQJE-UHFFFAOYSA-N 470.961 1.800 0 40 JDAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)N2CCN(C)CC2)cc1 22996735 UXHCBGPDBUTTFC-UHFFFAOYSA-N 488.566 1.398 0 40 JDAB CN(Cc1nnc2n1CCCCC2)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 32865922 IZOQRICOEXUWAZ-UHFFFAOYSA-N 473.603 1.733 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc12 36357221 LUEXQILLUDSFOP-LSOMNZGLSA-N 454.483 1.849 0 40 JDAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NC(=O)NC1CCCC1 36384154 AWQHLQAUIPNFGZ-UHFFFAOYSA-N 458.950 1.776 0 40 JDAB CC(=O)c1ccc(N2CCN(CC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)c(F)c1 36386279 HEJSAMZIVGOBKT-UHFFFAOYSA-N 459.522 1.682 0 40 JDAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 57296672 WJGDPXLJEHHMEK-UHFFFAOYSA-N 486.594 1.671 0 40 JDAB CCOC(=O)N1CCC(NC(=O)Cn2c(-c3cccc(F)c3)nc(C)c(CCO)c2=O)CC1 67316919 WHBPJRDIYBWGBB-UHFFFAOYSA-N 460.506 1.630 0 40 JDAB CN(CC(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)Cc1nc2ccccc2c(=O)[nH]1 96786405 NTUANVIBUWZGIX-WOJGMQOQSA-N 478.534 1.603 0 40 JDAB COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@H]12 101412827 ZNLYGRBFYCVFNC-CPUCHLNUSA-N 452.444 1.871 0 40 JDAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 222863677 YWVOCBFFJVVXTA-UHFFFAOYSA-N 454.555 1.903 0 40 JDAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223114060 GZSCTJGZNJQDRD-IBGZPJMESA-N 451.976 1.917 0 40 JDAB O=C(c1cc2ccccc2[nH]1)N1CCN(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)CC1 505651103 WSLKUCWMPUVHNK-UHFFFAOYSA-N 459.514 1.202 0 40 JDAB COc1cc(CN2CC[C@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCC(C)CC1 585272440 KZXWGWLPYLEKGX-MHZLTWQESA-N 488.673 1.907 0 40 JDAB Cn1cc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)nn1 585285664 LYIMDHDGRWPULQ-NRFANRHFSA-N 463.922 1.008 0 40 JDAB C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)N1 618017741 XUSCHXSJQDMHAR-AYOQOUSVSA-N 453.495 1.274 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(C3CCCCC3)C[C@H]21 1534613124 POMUZKZRJLUMMS-ZDXQCDESSA-N 493.670 1.930 0 40 JDAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(C(=O)CNS(C)(=O)=O)CC2 2037949735 WWVHHEYHTCYSFX-UHFFFAOYSA-N 451.589 1.408 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4c(Cl)cnn4C)[C@H]3SC2)s1 2807910 ICNVDZSUZUOYKK-LKFCYVNXSA-N 486.988 1.378 0 40 JDAB CN(CC(N)=O)C(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CC(C)(C)C 3839109 OCLPULSGFYTMNO-YJBOKZPZSA-N 453.490 1.436 0 40 JDAB biogenic,in-vitro CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4257536 ZNSJKSGSZMLRQF-VFDWWEJVSA-N 486.473 1.238 0 40 JDAB COC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)N(CC(=O)OCc1ccccc1)c1ccccc12 9075977 XDEONPNMJZSZNZ-SANMLTNESA-N 492.484 1.835 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2)c(C)c1 9576941 DDEZSACZRUPDPC-HXUWFJFHSA-N 459.568 1.782 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 9838191 IUXQNCQJNKPWBP-CQSZACIVSA-N 468.553 1.961 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)CC1 10384423 NIHPSPWPLMZQIW-UHFFFAOYSA-N 451.480 1.532 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1 12714510 CNGWGENKCRGCAP-GOSISDBHSA-N 465.597 1.402 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc3cc(S(=O)(=O)N(C)C)ccc3o1)C2=O 12741152 ZICYAYFODYSXMG-UHFFFAOYSA-N 495.583 1.702 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccccc2SCC(N)=O)C1=O 12780788 YSGCQLLTPMVLAX-QHCPKHFHSA-N 484.534 1.831 0 40 JDAB C[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12803925 LAOMKRNSXPFNIZ-OAHLLOKOSA-N 475.523 1.623 0 40 JDAB O=C(Cn1cnc2cc(Cl)ccc2c1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12863683 FHHLXTJCGYQCFE-FQEVSTJZSA-N 468.897 1.561 0 40 JDAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 12864124 GUJFBGSEBMCTNQ-PTNGSMBKSA-N 460.487 1.843 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c(=O)[nH]c1=O 12870555 WXISJORPWNLQCG-LJQANCHMSA-N 469.586 1.999 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C[C@@H](O)COCc2ccccc2F)CC1 13000864 ZAXFEYZGWYABDR-GOSISDBHSA-N 466.531 1.481 0 40 JDAB Cc1cc(=O)n(CCC[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)C(=O)O)c(N)n1 13606815 CVMIXYFDWRRAQM-OALUTQOASA-N 499.568 1.846 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1OC 13693523 HMRDTCPANUHMSK-AWEZNQCLSA-N 498.579 1.546 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nnnn2C)cc1 17306573 SETBPIZPHCITTF-UHFFFAOYSA-N 458.500 1.488 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1 21582254 PXTCJTKLNMMMCZ-NZQKXSOJSA-N 499.589 1.191 0 40 JDAB Cc1ccc(C)c(OCCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 21981539 DQPNXHXZYFGLNP-UHFFFAOYSA-N 480.521 1.759 0 40 JDAB COc1ccc(OCCN2CCN(C(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)CC2)cc1 22231440 LGLFZJCUGXBIHY-UHFFFAOYSA-N 485.585 1.079 0 40 JDAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCOCC2)cc1 24529368 MZEMUJIAKDDAGE-YADHBBJMSA-N 498.605 1.798 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)cc3C)[C@H]2SC1 33771930 VIOHAEUPVFQPIE-JIYNIHLBSA-N 476.433 1.073 0 40 JDAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 36356928 MNPJRIQRWFNRQC-JXFKEZNVSA-N 462.572 1.693 0 40 JDAB COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)N3CCSCC3)co2)CC1 36365768 OSYQDXAFGRPFPN-UHFFFAOYSA-N 459.568 1.925 0 40 JDAB O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1 39982334 TVVNYZNATVDNCD-UHFFFAOYSA-N 456.480 1.503 0 40 JDAB COc1ccc(N2C(=O)CN(CCc3ccc(OC)c(OC)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55408605 LWBNHHPAQTYXTP-VQTJNVASSA-N 460.552 1.769 0 40 JDAB COc1ccc(N(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@H]2CCS(=O)(=O)C2)cc1 62613553 IYMNBXYTKPMOLK-IBGZPJMESA-N 494.591 1.550 0 40 JDAB CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)Cc1nc2ccccc2c(=O)[nH]1 62667497 MCFFBKIUNGXISB-UHFFFAOYSA-N 499.593 1.713 0 40 JDAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)NCc1ccc(F)cc1 65101361 XFYKTAXQZJYDQT-UHFFFAOYSA-N 484.557 1.804 0 40 JDAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCC(=O)CC2)CC1 67336935 JQCHXWCJWYLWLQ-UHFFFAOYSA-N 475.571 1.135 0 40 JDAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1ccccc1 96307675 QKUZWMZHUNBKSR-OAQYLSRUSA-N 493.608 1.593 0 40 JDAB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC 96345797 AJIZTSNNFQCQTN-VXKWHMMOSA-N 460.538 1.963 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)CC1 225759668 KZRIBBYFNKJFLJ-UHFFFAOYSA-N 459.524 1.868 0 40 JDAB C[C@H]1CN(C(C)(C)CNC(=O)CSCC(=O)NCC(C)(C)N2C[C@H](C)O[C@H](C)C2)C[C@@H](C)O1 534522575 QUZLZDNRMQYAGH-FGYAAKKASA-N 486.723 1.728 0 40 JDAB CC1(C)OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]34CO[C@@]5(C)C(=O)[C@@]6(C)C[C@@H]([C@@]2(C)O[C@]63C5=O)[C@@]14C 1772591640 JDJLIUXBNCFCCB-IIAPDXMSSA-N 454.475 1.601 0 40 JDAB CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 936839 SXXIMLUBVCRJFK-FQEVSTJZSA-N 457.487 1.376 0 40 JDAB COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1cccc(OC)c1)c1nc2ccc(Cl)cc2[nH]c1=O 1631871 FEZPSJAQNLDLSN-OAHLLOKOSA-N 457.826 1.619 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O)[C@@H]1CCS(=O)(=O)C1 2662181 QBXYZBMOLGFNHT-KZULUSFZSA-N 462.355 1.796 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nc2n1 3356760 PYQPGZZSWVMFOS-UHFFFAOYSA-N 474.591 1.611 0 40 JDAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 9129061 RQLCIAHHHCHABM-CWZMJNCASA-N 492.532 1.555 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(OC(F)F)cc1 9283730 QZGOOYJBIOUELJ-UHFFFAOYSA-N 454.451 1.978 0 40 JDAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9951042 ALWQVOKXCPVWKP-UHFFFAOYSA-N 462.901 1.824 0 40 JDAB COc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1OC 10153078 HVZKVJHOXIBKQR-FQEVSTJZSA-N 466.538 1.383 0 40 JDAB O=C(COc1ccc(Cl)cc1S(=O)(=O)NCCOCC(F)(F)F)N1CCOCC1 12428510 AQLMSFIAFWYBKS-UHFFFAOYSA-N 460.858 1.435 0 40 JDAB COc1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1S(=O)(=O)N(C)C 12688637 YLHIFAIVOJQCKE-UHFFFAOYSA-N 472.523 1.834 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)[C@H]1CCS(=O)(=O)C1 12745228 ZWYDPNCONZWBQM-OLZOCXBDSA-N 480.992 1.171 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3nnn(C[C@H]4CCCO4)c3=S)CC2)cc1 12853083 IFALJDLKMNHHAF-QGZVFWFLSA-N 496.615 1.129 0 40 JDAB Cn1c(C2CC2)nn(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1=S 12979342 DRPFNKJXGNZANE-UHFFFAOYSA-N 465.601 1.954 0 40 JDAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 14246848 NKADTFIJQNDLSX-UHFFFAOYSA-N 460.516 1.039 0 40 JDAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCN(C)CC2)cc1 20080101 SQZWRQHLSPLFDI-QHCPKHFHSA-N 475.553 1.917 0 40 JDAB Cc1ccc(C)c(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 20518480 JKSDPXTUYMTMCA-UHFFFAOYSA-N 490.564 1.650 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc1 22224828 UKKOXHUBBTWBIF-UHFFFAOYSA-N 458.587 1.313 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)C1=O 23865257 GRWLXCKCWYMBLV-LOSJGSFVSA-N 475.505 1.354 0 40 JDAB NC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 23881590 ZAEKZOLPWGVDNI-HNNXBMFYSA-N 487.401 1.753 0 40 JDAB O=C(CN1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1)N1CCOCC1 35334216 HDYBVJGMESVSHN-UHFFFAOYSA-N 452.540 1.370 0 40 JDAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@H]([C@@H]4NC(=O)NC4=O)C3)cc2)cc1 40158544 JJIVQQBMXCNLTH-JXFKEZNVSA-N 486.550 1.946 0 40 JDAB COC(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(N3CCC(C(N)=O)CC3)nc2c1 49006461 JEXSSAHQVRQVBA-UHFFFAOYSA-N 466.494 1.891 0 40 JDAB NC(=O)C1(N2CCCCC2)CCN(c2ncc(C(=O)NCc3ccccc3F)c(N)n2)CC1 67336653 RAMIDHGDTDJNTB-UHFFFAOYSA-N 455.538 1.438 0 40 JDAB CCOC(=O)CNC(=O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 96316344 BZFQPXQZBYDBBG-FEWBMDKSSA-N 468.550 1.595 0 40 JDAB biogenic,in-vitro CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222889827 XKWHMEOKLLLLJC-QGZVFWFLSA-N 477.583 1.676 0 40 JDAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(C3Cc4ccccc4C3)C2)C(=O)N1Cc1cccc(Cl)c1 225389458 KIPHJRMTMINHAH-YADHBBJMSA-N 451.954 1.866 0 40 JDAB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245228912 ITXRUQLLGKIPMF-IYWGDAJJSA-N 485.873 1.153 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 247886387 RWDBWHJLHHTLTG-MAEPKYQWSA-N 469.925 1.831 0 40 JDAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)OC[C@]1(C)O 257238265 HKEXKUSENQQSAO-RXVVDRJESA-N 476.965 1.373 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 6904990 CZVCOBYNCKPFQS-GOSISDBHSA-N 487.513 1.820 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O 9580706 QYDVWLMVGBHLNY-UHFFFAOYSA-N 477.326 1.218 0 40 JDAB CCc1cccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nnc2N2CCOCC2)c1 9798074 AGUAZFGDBZBVLP-UHFFFAOYSA-N 494.625 1.897 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 11906405 PODZKQDBMRSIGO-UHFFFAOYSA-N 486.524 1.588 0 40 JDAB CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)c(OC)c1)SCC2 12140685 HGWACIPCBDBHEP-UHFFFAOYSA-N 465.553 1.669 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)[C@@H]1CCS(=O)(=O)C1 12599289 LTPSSEHODMNODE-VLIAUNLRSA-N 453.586 1.647 0 40 JDAB Cn1c(CCC(=O)OCc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12627679 WWXITYBJEAXCAN-UHFFFAOYSA-N 487.534 1.999 0 40 JDAB COC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 12853558 RZLDJGNBVFIEKS-KRWDZBQOSA-N 468.959 1.873 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1 13150974 ROUSQTKWSOPLQI-FQEVSTJZSA-N 477.558 1.471 0 40 JDAB CCOc1ccc(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCCC1 14129397 QTCSRZYENCBMDF-INIZCTEOSA-N 496.615 1.766 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)ccc21 14136576 KVZNUJTZWKCLKE-UHFFFAOYSA-N 462.616 1.559 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccc(CC)cc2)c(=O)[nH]c1=O 18287198 UCQRSQFQJUSXDI-UHFFFAOYSA-N 476.530 1.083 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1ccco1 18348828 CBTGFWAHVJGSMH-KPZWWZAWSA-N 467.434 1.679 0 40 JDAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 20486610 LBFIJXIAOONPEU-UHFFFAOYSA-N 473.960 1.985 0 40 JDAB CCCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(S(N)(=O)=O)ccc21 23044245 YGVRKQNYDDVRRK-GFCCVEGCSA-N 497.624 1.860 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2F)n(C)c1=O 57099757 UWDWFPJCNDJCLV-UHFFFAOYSA-N 462.529 1.943 0 40 JDAB CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)N1[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H](c3ccccc3)N21 169296595 KDGIJHBFUTXCFV-RMCTWAPLSA-N 458.518 1.762 0 40 JDAB CCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1OC 226055646 KZDSEWGEIJLSFC-IBGZPJMESA-N 462.524 1.981 0 40 JDAB CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O 255968548 DBODJJZRZFZBBD-MTOZNWJHSA-N 451.604 1.156 0 40 JDAB biogenic Cc1nc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)ccc2n1C 257221936 DRFHPPXTNIBDKF-AUSIDOKSSA-N 466.542 1.408 0 40 JDAB Cc1nc2cc(CCC(=O)N(C)[C@H]3CC[C@@](O)(Cn4cnc5c(N)ncnc54)[C@H](O)C3)ccc2[nH]1 257326220 WWIBRFCBOSGNEU-LSRZYVKLSA-N 478.557 1.329 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)c(C)c2)cc1 408675110 RWXVHRZGIXSLBF-UHFFFAOYSA-N 463.556 1.632 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@@H](CO)Cc3ccccc3)C2=O)cc1OC 504789452 JJOAUEGJUWRFAL-MOPGFXCFSA-N 455.511 1.624 0 40 JDAB biogenic CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCCCN3CCCC3=O)cc2)[C@H](O)C1 585271389 XKNWTAQELWWBFU-CEMLEFRQSA-N 477.602 1.899 0 40 JDAB CN1CC2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574381 UCTFDXFIGVYNAQ-FCHUYYIVSA-N 492.576 1.991 0 40 JDAB CN(C[C@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037880205 QJIPEIDHUKTHPF-RPWUZVMVSA-N 487.507 1.665 0 40 JDAB CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)c1cccc3cccnc13)OC[C@H]2n1ccc(O)nc1=O 2037977847 PBJWUWYEPZETDG-YAJHFMINSA-N 452.467 1.387 0 40 JDAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nc2c1c(=O)n(C)c(=O)n2C 678173 QVSRBLZXKXXREG-UHFFFAOYSA-N 452.334 1.947 0 40 JDAB COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C 4994441 NCICVWCTKWEGSS-WSTZPKSXSA-N 492.573 1.002 0 40 JDAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccncc1 9049475 JWNIBXJNAFYLRI-UHFFFAOYSA-N 474.568 1.629 0 40 JDAB COc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1 9252632 RYTGMNTWLBCQHT-HXUWFJFHSA-N 463.494 1.257 0 40 JDAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9459914 WWBHSFQLFRDMSQ-CQSZACIVSA-N 496.592 1.835 0 40 JDAB CCOc1ccc(CCNC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1OCC 9464157 LWEYXMPLHHPSNW-UHFFFAOYSA-N 454.479 1.982 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9549457 SGUMYKXNECTKKY-INIZCTEOSA-N 499.636 1.808 0 40 JDAB COc1ccc(CC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC 9689878 ADPYOFUVYRMPGF-UHFFFAOYSA-N 450.513 1.987 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C 11858156 SFDHOXFFPKWVOI-UHFFFAOYSA-N 452.510 1.957 0 40 JDAB O=C(NCCC(=O)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 12391315 SMZMKOZOWMGRRF-CQSZACIVSA-N 451.574 1.221 0 40 JDAB CCCCCn1c(-c2ccc(C)cc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 12898922 LSWLCCRXZBVDSY-DRJBRKBZSA-N 464.588 1.696 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1 13095780 JVLGSGOTBRTJHZ-UHFFFAOYSA-N 451.570 1.990 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 15941507 CUDQDMCWUWDVDI-GOSISDBHSA-N 491.013 1.961 0 40 JDAB COc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2cc1OC 16944158 UVUKAWQZKWDPQW-UHFFFAOYSA-N 467.526 1.621 0 40 JDAB NC(=O)CCN(C(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)c1ccccc1 21760819 YYYCFUJIJPEWBS-SFHVURJKSA-N 477.514 1.431 0 40 JDAB COc1ccc(Cl)cc1NC(=O)CCN1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 28893590 VPENELXXJCDLSK-UHFFFAOYSA-N 483.978 1.121 0 40 JDAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)Oc2ccccc21 30942415 MNBFGGGTQLHNFI-YWZLYKJASA-N 459.524 1.761 0 40 JDAB CNC(=O)[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2ccccc2O1 32764727 XGYSBTAXOVUAEC-MRXNPFEDSA-N 499.014 1.248 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-n2cnnn2)c(C)c1 32935244 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COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404581 DXUKQUUECSYLLD-KRWDZBQOSA-N 465.510 1.714 0 40 JDAB biogenic Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cn(C)nc4C)[C@H]3SC2)s1 2782648 OKZBUYHYBIHDNS-XHDPSFHLSA-N 466.570 1.033 0 40 JDAB CCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC 4984372 ABSMYRQJATYHGU-HOLAOCEGSA-N 453.492 1.490 0 40 JDAB C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NCc1ccc2c(c1)OCO2 8708615 WQLYDQJVSNKEDN-WBVHZDCISA-N 499.545 1.824 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c(N)n(Cc2ccccc2)c1=O 9254886 FYLUOFHGHOLQIO-FQEVSTJZSA-N 498.319 1.123 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9439230 GQJAYABZLQUBDW-UHFFFAOYSA-N 492.550 1.839 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600458 GHPGIDCMPRYOJH-KRWDZBQOSA-N 473.885 1.398 0 40 JDAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O 9641026 UXJVXYAIZHSSQB-IBGZPJMESA-N 488.488 1.259 0 40 JDAB NC(=O)c1c(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)sc2c1CCC2 9782774 ORANHYJYPRZFGS-UHFFFAOYSA-N 482.609 1.482 0 40 JDAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9953553 PCPVMTDODJZKHO-NRFANRHFSA-N 477.558 1.917 0 40 JDAB O=C(CNC(=O)c1ccc2c(c1)OCO2)OCC(=O)N1c2ccccc2NC(=O)C12CCCC2 12722340 ZJAVKIZULVVTNJ-UHFFFAOYSA-N 465.462 1.986 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc2c(c1)OCO2 13129637 OOJIXNVLCCSILI-INIZCTEOSA-N 480.564 1.903 0 40 JDAB O=C(CSc1nnc(C2CC2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14114664 RDLIPIPYHDNGMP-UHFFFAOYSA-N 480.568 1.734 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@@H]1CCS(=O)(=O)C1 14245024 SVCFEJXSACHBNA-UONOGXRCSA-N 495.623 1.763 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 15718122 DYRMMQVZXWVVTO-UHFFFAOYSA-N 483.637 1.988 0 40 JDAB O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16034016 FGCQQSFWAVNJSF-YQYRJILISA-N 455.417 1.750 0 40 JDAB CCC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1CN(c3ccccc3F)CCN21 18083094 YQGZSMVCGPGYAZ-IBGZPJMESA-N 465.485 1.778 0 40 JDAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 22930110 KZJOIRBDDBINLR-QZTJIDSGSA-N 462.641 1.807 0 40 JDAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 23486669 FDKGFZYRTXUECM-UHFFFAOYSA-N 451.589 1.472 0 40 JDAB CC(C)C(=O)NCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 25172282 RNOZCOXCBWTRGF-LLVKDONJSA-N 452.396 1.552 0 40 JDAB CN(C)CCN/C=C1/C(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)c2ccccc21 25561409 OJAVEBIBBJALSD-OQKWZONESA-N 484.578 1.387 0 40 JDAB COCCn1c(CSc2nnc(C(C)(C)C)n2N)nc2c1c(=O)[nH]c(=O)n2CC(C)C 32934988 VGKWFAAYIXERCN-UHFFFAOYSA-N 450.569 1.084 0 40 JDAB Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 36653514 LZHSGQZTLNSYTD-INIZCTEOSA-N 495.540 1.499 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3-n3cnnn3)cc2)C[C@H](C)O1 40135369 ISYOKYBJNRAABF-HOTGVXAUSA-N 471.543 1.511 0 40 JDAB CCc1nc(-c2ccc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CC3)nc2)no1 44094659 AADHFTJCXXPSOV-UHFFFAOYSA-N 470.555 1.907 0 40 JDAB CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2[S@]1=O 101119222 YAAZDVWYKQUGLX-GHEODSQTSA-N 481.785 1.705 0 40 JDAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223854853 IVFWANJQTAKBKL-HUUCEWRRSA-N 482.580 1.893 0 40 JDAB Cc1cc(C)cc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224208123 CKHFWHJMFIZQMT-UHFFFAOYSA-N 483.612 1.515 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239425643 UXRGMYFQEBYUQU-DXVXXHEXSA-N 505.476 1.136 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1ccccc1 257283872 PAFVJBDTXIAHHS-SSPYTLHUSA-N 468.529 1.879 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)CCCCCNC(=O)c3cccnc3)C[C@]2(C)O)c(O)nc1=O 257291032 QFHLOTFUUWVMEX-MBSDFSHPSA-N 457.531 1.167 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1 408558498 JKHWSRVQYXLZJD-QGZVFWFLSA-N 468.572 1.906 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 408597708 WANLUJSZMLBHQM-CYBMUJFWSA-N 464.496 1.964 0 40 JDAB Cc1cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)no1 408667204 SAPGEKSBHCMTME-CFPPRVJZSA-N 451.479 2.107 0 40 JDAB O=C(O)c1cccc(CN2CC3(C2)CN(C(=O)c2cccc(C(=O)O)c2)C[C@H]2C[C@@H](O)CN23)c1 514290209 VCWYSELZKCDMND-NHCUHLMSSA-N 465.506 1.229 0 40 JDAB biogenic,in-vitro COCCN1CCN(C(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)CC1 643575920 SBUMCXQOFXOXSG-UHFFFAOYSA-N 497.596 1.431 0 40 JDAB NS(=O)(=O)N1CCN(Cc2nnc(-c3ccc4cc(Br)ccc4c3)o2)CC1 1648169609 XPTHXIPBTIAGNP-UHFFFAOYSA-N 452.334 1.973 0 40 JDAB CN(Cc1ccc(OCCN2CCOCC2)cc1)C[C@]1(O)CCN(c2cc(N(C)C)ncn2)C1 2037924034 KBICSGZPFPFLOO-RUZDIDTESA-N 470.618 1.327 0 40 JDAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc(OC)c1 1365332 GLJMGKYZUNLULD-OAHLLOKOSA-N 472.527 1.719 0 40 JDAB O=C(C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 3418250 DHFPSYLSPJAMMM-MSOLQXFVSA-N 472.519 1.589 0 40 JDAB 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)CCC(=O)O 3881479 APGDTXUMTIZLCJ-ODCPPJKJSA-N 460.523 1.973 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6905087 FGFHMHLJWINIOG-KRWDZBQOSA-N 489.579 1.738 0 40 JDAB CCOc1ccc(Br)cc1S(=O)(=O)N(CC)CC(=O)N[C@@H]1CCS(=O)(=O)C1 8939016 KMKMYYSEFNKADH-CYBMUJFWSA-N 483.406 1.162 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)n(C)c1=O 9165122 SYLHLVPCPCCUGP-UHFFFAOYSA-N 486.485 1.012 0 40 JDAB NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 9508077 IBXUXLFQZIFHBS-UHFFFAOYSA-N 477.543 1.672 0 40 JDAB Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccccc1F 9518095 UDCAELMTQJCJMG-UHFFFAOYSA-N 471.470 1.881 0 40 JDAB COc1cc(Br)c(CCNC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1OC 12996676 RXXIKXJARBGVTF-KBPBESRZSA-N 489.388 1.161 0 40 JDAB CN(C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)[C@@H]1CCS(=O)(=O)C1 13016083 SQWAOTJMAVMUHB-OAHLLOKOSA-N 493.538 1.727 0 40 JDAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13127528 ZZNKXXWKXIBEOP-UHFFFAOYSA-N 499.593 1.626 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1 14016073 MZWAHWBMEFXUIT-UHFFFAOYSA-N 453.571 1.921 0 40 JDAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCCC[C@H]3C(N)=O)C2=O)cc1 14075684 JYNHCJCOXWJKFP-FQEVSTJZSA-N 452.511 1.797 0 40 JDAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14237434 HYBARWZSHSTLHS-FQEVSTJZSA-N 477.608 1.110 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)NCc3ccc(F)cc3)CC2)cc1 14344176 LEUPKNKFPCLZDI-UHFFFAOYSA-N 464.519 1.167 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022314 GEKOQHMRFTZDPZ-HSGJQSDISA-N 462.481 1.917 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 16022316 ZFYXWHSOPFTCDA-AXKBOEGJSA-N 453.470 1.826 0 40 JDAB CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(Cl)ccc1OC)c(=O)n2C 19625624 LHPHEJDISFPKDU-UHFFFAOYSA-N 460.874 1.881 0 40 JDAB Cc1cc(C)n2c(SCC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(F)cc3)nnc2n1 19819746 NLGASFIIWONYLK-MRXNPFEDSA-N 471.518 1.328 0 40 JDAB O=C(NCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1 19831525 LMMXYJCFZXHLRN-UHFFFAOYSA-N 450.948 1.401 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20245382 JGMRHMWFICRKDN-UHFFFAOYSA-N 466.535 1.844 0 40 JDAB CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 20676843 MTGPZLIUWYCTSR-HSZRJFAPSA-N 481.572 1.866 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 21763209 VHNDUELKQXMSRW-UHFFFAOYSA-N 499.564 1.772 0 40 JDAB C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCN(CC(=O)NC2CC2)CC1 22931287 DGXOKGNOXAARCZ-CYBMUJFWSA-N 453.465 1.275 0 40 JDAB Cc1cc(=O)c(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)nn1-c1ccccc1 23703293 VFNUOGWOXVFMSL-UHFFFAOYSA-N 462.535 1.568 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2CCc1ccccc1 72260228 GHXQOKVUQKBJEP-UHFFFAOYSA-N 458.522 1.628 0 40 JDAB COC(=O)[C@H]1[C@@]2(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n3[C@@H]3c4ccccc4O[C@]132 102438167 XUTCDQQYZSBUMS-COLMPSAKSA-N 464.499 1.368 0 40 JDAB COc1ccc([C@@H](c2c(O)n3c(nc2=O)SCC3)c2c(O)nc3n(c2=O)CCS3)cc1 102973641 ONJICNSLARSMIK-GFCCVEGCSA-N 458.521 1.611 0 40 JDAB CCN1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@H]3C(=O)N(CC)C(=O)[C@@H]3N1[C@H]2c1ccccc1 169296597 KDGIJHBFUTXCFV-RKYRPXKFSA-N 458.518 1.762 0 40 JDAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCSc1ncn[nH]1 222635063 NGSFBQVZEGDIJJ-UHFFFAOYSA-N 461.569 1.613 0 40 JDAB Cc1ccc(CN(CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)S(C)(=O)=O)cc1 223274514 JOIUGPXTPQCARQ-UHFFFAOYSA-N 465.597 1.596 0 40 JDAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2c(c1)OCCO2 224378538 OZXXUYRYDDSDJS-UHFFFAOYSA-N 482.580 1.990 0 40 JDAB O=S(=O)(Cc1cccc(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224463833 KVXZBYFZDUHWRL-UHFFFAOYSA-N 474.988 1.859 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 225713600 WQJNKPXEHQEVHI-MRXNPFEDSA-N 497.595 1.509 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cc(-c4cccc(F)c4)no3)CC2)C[C@@H]1NS(C)(=O)=O 257230906 GELQBVSAVRMXPA-ICSRJNTNSA-N 467.519 1.545 0 40 JDAB CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1 257242733 IDWOYJCRAFHLQL-GOHWNWGWSA-N 468.598 1.775 0 40 JDAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O 260714524 CQHVVEVIOQREGA-OAQYLSRUSA-N 479.574 1.156 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)Cc1ccccc1 408636150 LYTLKNLMYUGBCG-UHFFFAOYSA-N 482.002 1.988 0 40 JDAB COc1ccc(N([C@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 409146154 JXKXGXRZVBULEL-CQSZACIVSA-N 455.558 1.884 0 40 JDAB O=C1O[C@](c2ccc(O)cc2)(c2ccc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21 584578380 FXJYOZKDDSONLX-BJDQZLKVSA-N 494.452 1.126 0 40 JDAB biogenic N[C@@H]1C[C@@H]2CN(C(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccccc3Cl)CCN2C1=O 594876037 AEKJOSRFHZYAOF-DUXKGJEZSA-N 452.942 1.678 0 40 JDAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Cl 3377785 RWKWNLAQYRCNBW-UHFFFAOYSA-N 453.904 1.620 0 40 JDAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)OCC)CC3)ccc12 6529858 DMIMJLSBGBBFPJ-INIZCTEOSA-N 459.499 1.633 0 40 JDAB CCN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)[C@@H]1CCS(=O)(=O)C1 8686390 SLEOYLVTYYNMOG-QGZVFWFLSA-N 459.597 1.864 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=S)NCc4ccco4)CC3)n2Cc2ccccc2)n(C)c1=O 8775360 AWKFCBIZVUHLNH-UHFFFAOYSA-N 493.593 1.272 0 40 JDAB COCCNC(=O)Cc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9120688 RBNJKFGPHZBDSD-UHFFFAOYSA-N 499.593 1.765 0 40 JDAB COc1cccc(N2CCN(C(=O)[C@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)c1 9157305 YDFOZFDJYIVEHE-HXUWFJFHSA-N 454.552 1.957 0 40 JDAB O=C(CSc1nc2ccccc2c(=O)n1CCO)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9318451 GUPPWSMUKQCFTQ-UHFFFAOYSA-N 489.575 1.385 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1 9806085 AGXABQKHKKOGTR-SFHVURJKSA-N 454.552 1.796 0 40 JDAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 12805004 AXNULQHEHNRBHN-CABCVRRESA-N 476.580 1.974 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13041315 IVJOFDDTLYRPFG-PXARDIRTSA-N 451.545 1.276 0 40 JDAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565703 XCFCZOKVCLXDLL-NRFANRHFSA-N 465.533 1.585 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1ccc(-n2cncn2)cc1 14168187 XHKNZTYMTPEKGR-UHFFFAOYSA-N 470.555 1.520 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c(=O)[nH]c1=O 14656616 NQCBRSRFRMSKNG-UHFFFAOYSA-N 451.549 1.226 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16020733 ORTHFBWSMDZEKQ-GHCZAOPSSA-N 466.469 1.020 0 40 JDAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CC(=O)Nc2ccccc21 18524828 CAFPWPJROHHQFK-OAHLLOKOSA-N 475.596 1.484 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1Cl 19820878 VVZGOAQRJBOKCI-HXUWFJFHSA-N 484.988 1.521 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3C)CC2)c1 20638934 OQHCXFBTXXLZSS-HSZRJFAPSA-N 479.581 1.481 0 40 JDAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 20803033 AYUFTEGBZKWTIG-QFIPXVFZSA-N 499.999 1.826 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(Cl)cc12 22505803 ZKFKYDYVSZTZPM-AWEZNQCLSA-N 454.932 1.465 0 40 JDAB Cc1c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c(=O)n1C 22610844 NYAJPHZEEQSFQX-UHFFFAOYSA-N 468.579 1.488 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 22917830 PQOLZORKTPMFAU-UHFFFAOYSA-N 472.611 1.772 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@H]2C(=O)N2CCN(C(=O)c3ccccc3)CC2)CC1 32912163 SDWBRDCBHWYGNV-DHIUTWEWSA-N 474.561 1.592 0 40 JDAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC[C@@H](NS(C)(=O)=O)C3)nc12 32916166 YTFLCGBNPORCPX-OAHLLOKOSA-N 480.616 1.188 0 40 JDAB CC(C)NC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 35306297 SDSZKJSUNFMTPU-UHFFFAOYSA-N 490.670 1.635 0 40 JDAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 57945613 SBAWMPFFNSZYOS-UHFFFAOYSA-N 460.556 1.174 0 40 JDAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 103035829 JFIMWWWEPQSNKA-CALCHBBNSA-N 457.512 1.781 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 224507403 NTZQGNBSKVWWJI-LJQANCHMSA-N 469.585 1.953 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2 225203089 LQMOYHCUYCUURN-KRWDZBQOSA-N 475.567 1.777 0 40 JDAB Cc1cc(C)c(OC[C@@H](N)CC(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c1 2037879888 VWRPXCMJMGALNV-PMVMPFDFSA-N 499.608 1.958 0 40 JDAB COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 989373 YAMKVBLBJAAXFT-VWLOTQADSA-N 478.457 1.811 0 40 JDAB biogenic COc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(C(=O)c5ccco5)CC4)cnc32)cc1 1330838 PPVBLJCQLXAUFL-UHFFFAOYSA-N 462.466 1.168 0 40 JDAB Cn1c(=O)c2c(nc(SCC(=O)NC[C@@H]3CCCO3)n2Cc2ccc(F)cc2)n(C)c1=O 1340246 NBTNNSDMHMNUIE-HNNXBMFYSA-N 461.519 1.008 0 40 JDAB CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccc(OC)c(OC)c1 1900391 JIELBRXCMFWPTG-OAQYLSRUSA-N 498.458 1.813 0 40 JDAB COC(=O)CN1C(=S)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 9172443 ZPZHBBAXJPYVCR-QGZVFWFLSA-N 455.492 1.977 0 40 JDAB CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@@H]1CCS(=O)(=O)C1 9351171 PBANPFOIOZSFHA-OAHLLOKOSA-N 454.570 1.203 0 40 JDAB O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)N1CCOCC1 9562512 CWMHRJVKKXXKEL-UHFFFAOYSA-N 451.467 1.683 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9576904 FGJIBVPDUNATMC-FQEVSTJZSA-N 479.530 1.047 0 40 JDAB O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 9584938 ZEGAHIGJQOGYTP-SFHVURJKSA-N 460.508 1.818 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 9634996 RZNSCLLDXFEEAL-OAQYLSRUSA-N 493.516 1.738 0 40 JDAB Cc1cccc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3cccc(C)c3O)CC2)c1O 11711487 XBNQEQHJYLRRPW-UHFFFAOYSA-N 470.478 1.399 0 40 JDAB O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 12377430 HCZLOYHDOHRKAF-UHFFFAOYSA-N 473.576 1.669 0 40 JDAB biogenic,in-vitro CCn1cnc2c1c(=O)n(CC(=O)N1CCN(c3ccccn3)CC1)c(=O)n2Cc1ccccc1 12556668 XQONJTUQANXNEF-UHFFFAOYSA-N 473.537 1.172 0 40 JDAB O=C(CSCCc1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 14253198 YCKJGWUZAFYWRP-UHFFFAOYSA-N 490.651 1.727 0 40 JDAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16020625 YGEMHOQQZJCGIN-QYUDBREXSA-N 454.433 1.151 0 40 JDAB COc1cc(CN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)C2CC2)ccc1OC(F)F 16424162 SCUGEQKUTFRLQT-ZDUSSCGKSA-N 461.487 1.274 0 40 JDAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1 18016692 QHDXYGROJVIEQO-IUODEOHRSA-N 458.508 1.921 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S[C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc1 18457427 ZNSBAQYCGALSEN-ZDUSSCGKSA-N 472.614 1.879 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1 20111654 DAIYWYAIYRGIRM-KRWDZBQOSA-N 472.633 1.708 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c1 24703405 KZUCRQVAGZAEIV-UHFFFAOYSA-N 475.571 1.151 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 31773022 HEOWIEJSHPZRTK-OAHLLOKOSA-N 473.550 1.235 0 40 JDAB COc1ccc(CCCN(C)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1OC 32820813 GIFOLJASBGIPGP-MRXNPFEDSA-N 451.545 1.260 0 40 JDAB CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C 32850939 VCBPNYFMFDUVDC-HNNXBMFYSA-N 460.556 1.581 0 40 JDAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccccc1Cl 35052879 ITXRUQLLGKIPMF-KWLWEVDOSA-N 485.873 1.153 0 40 JDAB O=C(CN1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)CC1)N1CCOCC1 35334228 MOGVLWFMUVZTAE-UHFFFAOYSA-N 487.607 1.190 0 40 JDAB Cc1cc(C)nc(N2CCN(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)CC2)n1 58219039 DVFGVDIFALWYSE-UHFFFAOYSA-N 466.995 1.758 0 40 JDAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc(OC)c3c(c2)OCCO3)o1 96222192 LZELDZPHDUMWDL-MRXNPFEDSA-N 461.467 1.652 0 40 JDAB biogenic COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@@H]32)cc1OC 101169962 JXGSUDBNKZZBPJ-WOJBJXKFSA-N 469.454 1.653 0 40 JDAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)c1C 104455323 HHWDMHFRSDRDSB-GAMBYUGMSA-N 472.523 1.794 0 40 JDAB C[C@@]1(O)CC2(CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)OC[C@H]1n1cc(F)c(O)nc1=O 257257990 KRXUKMCVANEBFH-DYESRHJHSA-N 457.462 1.352 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(OC)c(OC)c2)C1 408653067 HOHAZDJDYIJWOF-INIZCTEOSA-N 485.493 1.778 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408657357 JPCNEBLLUAMZMV-TYIJSKFUSA-N 454.479 1.787 0 40 JDAB O=C1NC(=O)/C(=C\c2cc(I)cc(I)c2O)N1 408723007 YXKHDXXOYWZBMX-FARCUNLSSA-N 455.977 1.782 0 40 JDAB CS(=O)(=O)CCC(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555753 GTKUSRCMXZRJMF-REWPJTCUSA-N 457.552 1.240 0 40 JDAB CC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOCCO[C@@H]2CCCCO2)C[C@H]1CO 1857524049 ZKEBNPQGNDNRDY-PWRODBHTSA-N 477.595 1.966 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1 800024 ZJPAKRNFLQOWEG-HNNXBMFYSA-N 472.527 1.719 0 40 JDAB Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@@H]2CC(=O)NCc1cccc(Cl)c1 2633116 DAUBZOOJQHNQKK-QGZVFWFLSA-N 452.898 1.991 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2ccc(-c3ccc(F)cc3)o2)c(=O)n1CC(=O)N1CCOCC1 2647383 XPDFJVRPJWJNLC-JPOLKSPQSA-N 486.521 1.340 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(=O)N3)cc1 3624309 DGBDBWXARNJPEK-NRFANRHFSA-N 490.394 1.683 0 40 JDAB CCCCn1c(CCC(=O)O[C@H]2CCOC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8708576 GKGSJFJVUYOJTP-IBGZPJMESA-N 479.555 1.649 0 40 JDAB CCC1(CC)NC(=O)N(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)C1=O 8752439 UFCOYXROXCDGBL-UHFFFAOYSA-N 451.277 1.611 0 40 JDAB CCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12 9431402 CYOQUDVSBOJVRA-UHFFFAOYSA-N 488.595 1.455 0 40 JDAB CCOC(=O)N1CCN(C(=O)Cn2cnc3c(nnn3-c3ccc(C)c(Cl)c3)c2=O)CC1 9517830 VZSFIWWAANALKO-UHFFFAOYSA-N 459.894 1.240 0 40 JDAB O=C(C(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CC1)N1CCOCC1 9883209 XPSODEXXGXKXOL-UHFFFAOYSA-N 491.523 1.822 0 40 JDAB CCCCN(C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)[C@@H]1CCS(=O)(=O)C1 10641555 KGDOUOZJRFLMOH-QGZVFWFLSA-N 467.613 1.663 0 40 JDAB CC(=O)N[C@@H]1[C@@H](Oc2cc(C)ccc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12406332 HLGSHDLKGYMREZ-ITBHCLRTSA-N 451.472 1.338 0 40 JDAB COc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 12539144 ITDSLLRJRVRCKK-UHFFFAOYSA-N 492.550 1.506 0 40 JDAB CCOc1ccc(NC(=O)CN2C[C@@H](C(N)=O)Oc3ccccc32)cc1S(=O)(=O)N1CCCC1 12565323 BLSQIXNRKHIFMR-FQEVSTJZSA-N 488.566 1.561 0 40 JDAB O=C1CN(C(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c2ccccc2N1 12783125 MRADNFFDQLQNJH-UHFFFAOYSA-N 499.593 1.705 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)cc1 13097704 KDZSGGZGVNDGAY-JOCHJYFZSA-N 458.540 1.426 0 40 JDAB CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13503319 ZKWUHNRMXDBFIR-NNMXDRDESA-N 481.615 1.292 0 40 JDAB CCOc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 22229183 RNHLLMXIUGTIGI-UHFFFAOYSA-N 461.540 1.404 0 40 JDAB COc1ccc(CC(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1 23131335 YSBXGXZLNADLAJ-HXUWFJFHSA-N 487.578 1.888 0 40 JDAB CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)[C@@H]1CCS(=O)(=O)C1 32780651 VDVRMYCWHVHPPX-HXUWFJFHSA-N 477.608 1.457 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC[C@H]2CCCC[C@H]2C1 35392943 HVTNNPSKCGBUPV-MOPGFXCFSA-N 463.600 1.803 0 40 JDAB COc1cccc(N2CCN(C(=O)C[C@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)c1 36593797 KAHPRTLLSJQCBI-LJQANCHMSA-N 466.494 1.788 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3-n3cnnn3)cc2)C[C@@H](C)O1 40135368 ISYOKYBJNRAABF-IYBDPMFKSA-N 471.543 1.511 0 40 JDAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@H]3C(=O)N(N)C(=O)[C@H]23)ccc1O 40205453 ZBGVOWQPHBZBJO-IHDGZJERSA-N 459.549 1.888 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cccc(C(=O)N3CCC[C@@H](O)C3)c1)n2CC 65566356 IXVWNAPMMNIEGC-GOSISDBHSA-N 468.558 1.915 0 40 JDAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@@H]3C2=O)cc1OC 101271695 HASVHLYDZQGOTM-OALUTQOASA-N 478.421 1.976 0 40 JDAB COc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)C1=O 103292980 BFDVBJBUBBTZSQ-FQEVSTJZSA-N 457.552 1.950 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(CN)cc3)CC2)C[C@@H]1n1c(O)nc(=O)c2ccccc21 257254142 KBVNLELYHGWQRJ-OFVILXPXSA-N 478.549 1.948 0 40 JDAB C[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704511 OTJXXNYSEXBYCN-AWEZNQCLSA-N 483.568 1.647 0 40 JDAB CS(=O)(=O)c1ccc(CN2CC3(C2)CN(C(=O)Cc2ccccc2)C[C@@H]2C[C@@H](O)CN23)cc1 514289164 IYQMXQZGVMDPQJ-FCHUYYIVSA-N 469.607 1.165 0 40 JDAB biogenic,in-vitro O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 575424150 SHNYLTMZJGVQCR-HDICACEKSA-N 484.596 1.120 0 40 JDAB Cc1cc(O)nc(NC(=O)CN2CC[C@H]3NC(=O)COc4ccccc4CC=CC[C@H]3C2)n1 2037818655 FRXFTBRUGYOMLE-RBUKOAKNSA-N 451.527 1.817 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1 2618782 WSZRVZUHUQAIKB-FQEVSTJZSA-N 453.520 1.853 0 40 JDAB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(C)C)C(=O)O 9033613 ZZHGKGQIPZGFLE-WLFYEHKMSA-N 486.562 1.139 0 40 JDAB biogenic CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 9120470 SRPUXWCXQNUGOI-UHFFFAOYSA-N 450.517 1.462 0 40 JDAB CCOc1cc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC 9410247 ZCAROODTEAOWTJ-UHFFFAOYSA-N 485.585 1.999 0 40 JDAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(C(=O)c2cccs2)CC1 9449958 YNYISFCLNAWYSA-KRWDZBQOSA-N 463.581 1.804 0 40 JDAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1S(=O)(=O)N1CCOCC1 9494195 JNCMXNROEGLWAP-UHFFFAOYSA-N 488.595 1.937 0 40 JDAB CCOC(=O)C1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1 9510155 LQILMYFLKIFSPT-UHFFFAOYSA-N 451.568 1.039 0 40 JDAB C[C@@H](NC(=O)COC(=O)CNC1=NS(=O)(=O)c2ccccc21)C12CC3CC(CC(C3)C1)C2 9661827 MFTHYJUJWKDFNU-KWJFTMPMSA-N 459.568 1.989 0 40 JDAB CCCCn1c(=O)c(CCC(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2ccccc21 9670734 KEWWRPURDRIFSL-QGZVFWFLSA-N 477.583 1.708 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1 9806617 URCZUZJGKDVIPV-SFHVURJKSA-N 479.986 1.977 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C 12847689 VAGZDEBAGDFJSN-UHFFFAOYSA-N 486.015 1.768 0 40 JDAB Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 12883799 LERNXAHDJSRORW-CPVJYWEUSA-N 491.500 1.818 0 40 JDAB biogenic CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O 13038982 MKTMZESCPSPCGL-QGZVFWFLSA-N 489.960 1.865 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)C[C@@H](C)O1 13130262 QLHKTHAKNMTLCX-IYBDPMFKSA-N 481.596 1.104 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 13858319 BOYQBBDJLQVUHX-UHFFFAOYSA-N 490.534 1.905 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 14095842 JWMIKAXZLMFZDB-UHFFFAOYSA-N 467.910 1.594 0 40 JDAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCO2 14164204 BJRRKJWAGCVXIH-XMHCIUCPSA-N 463.454 1.035 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)C1=O 14231198 VAVDJGBXAYXYGT-DQEYMECFSA-N 477.521 1.818 0 40 JDAB CC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)CC1 17245817 QDDMWXJAOKDESG-UHFFFAOYSA-N 458.519 1.724 0 40 JDAB NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1 20462388 FSUSYDKZOQLVPN-UHFFFAOYSA-N 472.405 1.715 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)c1 23873307 JFKAOULZRJLTTD-UHFFFAOYSA-N 476.580 1.620 0 40 JDAB Cn1cnc2c1c(=O)n(CC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)c(=O)n2C 23936748 PICZTKQGEHQHNT-UHFFFAOYSA-N 472.549 1.368 0 40 JDAB COc1cccc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)c1 25107896 IZZYWZKFZALMTO-LJQANCHMSA-N 457.600 1.933 0 40 JDAB biogenic O=C(NCCc1ccc2c(c1)OCCO2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 32843786 AXQOVSMCRCITKX-UHFFFAOYSA-N 455.540 1.597 0 40 JDAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O 32854927 TVLUNRFTWHWYFX-SFHLNBCPSA-N 463.604 1.093 0 40 JDAB Cc1csc(CC(=O)N2CCN(CC(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)n1 37178566 FCIFSNHDZNDTMN-DEOSSOPVSA-N 498.609 1.113 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)Nc1ccc(OC)c(N2CCCCS2(=O)=O)c1 40286858 PFMGJKMSKZBOSJ-UHFFFAOYSA-N 461.540 1.931 0 40 JDAB C[C@@H](NC(=O)[C@H](N)c1ccccc1)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773732 HNJDRKYMABUISG-WZONZLPQSA-N 462.554 1.302 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccccc2CN2CCC[C@@H]2C(N)=O)cc1 58310240 XUUJNJOEDYANFC-OAQYLSRUSA-N 474.583 1.842 0 40 JDAB CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)CC1 67207267 YMXVQJFLZWOUCF-UHFFFAOYSA-N 499.545 1.803 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@@H]1c1ccco1 107567328 UIWFIOMCYHCNDT-PJIJBLCYSA-N 471.466 1.335 0 40 JDAB O=C(O)CC1(CC(=O)N(Cc2ccccc2)C[C@@H]2C[C@@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O)CCCC1 257278185 OBFAUGGSNIMAGP-PLXZFBFJSA-N 499.564 1.686 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(=O)c2c(C)cc(C)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 257347150 VXVBBGGBDYMQJH-PFRJGVIDSA-N 494.493 1.852 0 40 JDAB O=C(CN(c1ccccc1)[C@H]1CCS(=O)(=O)C1)CN(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 575421952 JNXPAHRCGRXYOE-SZPZYZBQSA-N 476.620 1.943 0 40 JDAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O 3373730 VVONWOKEBXBMKU-LJQANCHMSA-N 468.438 1.341 0 40 JDAB Cc1nn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1S(=O)(=O)N1CCC(C)CC1 9217950 PHQGGLPUGMIZKI-UHFFFAOYSA-N 477.587 1.498 0 40 JDAB COc1ccc(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 9516968 HPINHTVYJMPHIH-UHFFFAOYSA-N 499.593 1.972 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 9764215 RUBVBSIECQWIDD-QHCPKHFHSA-N 487.578 1.614 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1 9984713 HGTRZHNFDCMGCP-UHFFFAOYSA-N 474.564 1.869 0 40 JDAB O=C1c2ccccc2S(=O)(=O)N1CCSc1ccc(S(=O)(=O)N2CCCC2)cn1 12635437 QLMIYHQHOSZOOW-UHFFFAOYSA-N 453.567 1.803 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N1c3ccccc3NC(=O)C1(C)C)C2=O 12638965 HOCXGOBTOIEXIU-FATZIPQQSA-N 456.499 1.794 0 40 JDAB Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 12881133 FDOBKSORXORXLO-INIZCTEOSA-N 457.508 1.620 0 40 JDAB C[C@@]1(C(=O)OCC(=O)NCCNC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 12933891 YHJGJKQLZVLOAH-OKILXGFUSA-N 478.156 1.473 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1 12973986 FBCTZNXQDDDDHB-UHFFFAOYSA-N 481.600 1.276 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)c(C)n1CCc1cccs1 14129400 BDAGVQBJOXDXDI-QGZVFWFLSA-N 451.570 1.947 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 15956692 RTLALERPMMDQFG-DOGKRZLPSA-N 482.924 1.453 0 40 JDAB biogenic CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)NC)c2)NC(=O)N[C@@H]1c1ccco1 18274571 RSYZAUWAELVTBV-QGZVFWFLSA-N 463.468 1.216 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 18358738 AWXODTHSERSMKB-JSGCOSHPSA-N 462.480 1.855 0 40 JDAB O=C(NCC(=O)N(CCN1CCOCC1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 20142426 RTHRSEYHNPHYCZ-HSZRJFAPSA-N 499.637 1.834 0 40 JDAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCN(C)CC3)c(=O)[nH]c12 22928275 VLZDJSJLEWUPOK-QHCPKHFHSA-N 473.537 1.937 0 40 JDAB CCOC(=O)c1cnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc1N 23641597 AXQJEVGRYMXIHK-UHFFFAOYSA-N 453.546 1.525 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cnccn3)CC2)CC1 25342675 AEKZAHSPRIDOGB-UHFFFAOYSA-N 473.555 1.013 0 40 JDAB Cn1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)cc(=O)n(C)c1=O 27937491 BDLQYHOMKHSUHZ-UHFFFAOYSA-N 450.215 1.578 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 35380267 CCRPARVZSZINTB-AWEZNQCLSA-N 450.517 1.031 0 40 JDAB CN(Cc1ccccc1F)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 35400065 QEDUANQJMUCQRJ-UHFFFAOYSA-N 477.558 1.952 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(c3ccccc3OC)CC2)c(N)n(Cc2ccccc2)c1=O 36408753 YCEKCFOOSNBUOB-UHFFFAOYSA-N 477.565 1.674 0 40 JDAB C=CCN1/C(=N\C=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@H]21 36597450 OFLMKAIZSDCAEC-XZXVLUSTSA-N 490.607 1.526 0 40 JDAB Cc1ccc([C@H](CN2CCOCC2)NCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 49611707 XSGVZLXBNQCGHO-GMAHTHKFSA-N 475.611 1.767 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)cc1OC 89464736 ARMXAMSAXWLXPG-OAHLLOKOSA-N 463.560 1.316 0 40 JDAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 100474520 HDLIOUPJPJCWQH-QCWJHFFHSA-N 478.549 1.845 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(S(N)(=O)=O)ccc21 101041720 GPIAAGUZOUHOAD-VZCXRCSSSA-N 497.576 1.058 0 40 JDAB COc1ccc(C(N)=O)cc1N1C(=O)[C@@H]2SC(N)=C3C(=O)Oc4ccccc4[C@@H]3[C@@H]2C1=O 107427173 UYUCFVCBNUSUOY-HLLBOEOZSA-N 451.460 1.272 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCO2 224555871 QAYZKAGIHIJBMV-UHFFFAOYSA-N 461.540 1.330 0 40 JDAB O=C(NCCSc1ncn[nH]1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 226073265 NXMCRYCQSRQRCZ-UHFFFAOYSA-N 474.406 1.876 0 40 JDAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408656204 IOXICPMMLQZCOH-LVNJIZSUSA-N 454.479 1.788 0 40 JDAB CC(C)C(=O)N[C@H]1CCCN(C(=O)CSCC(=O)N2CCC[C@@H](NC(=O)C(C)C)C2)C1 536015235 DHQMQNGRDXMNBE-HDICACEKSA-N 454.637 1.246 0 40 JDAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 575425147 YJOLXSAKHQZBIV-GOSISDBHSA-N 465.553 1.040 0 40 JDAB NN(C(=S)SCC(=O)N[C@H](O)C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1 1870069 KGKZIBPAQASKCI-SECBINFHSA-N 452.794 1.374 0 40 JDAB COc1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCOCC1 3407180 JEFUZCYHOAOLEZ-VQHVLOKHSA-N 457.508 1.715 0 40 JDAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 4163916 KEFFCQGFHVVOSI-MHECFPHRSA-N 483.546 1.432 0 40 JDAB O=C(O)C1=NO[C@@H]2[C@H]3C[C@H]([C@@H]4C(=O)N(CCNc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@H]43)[C@@H]12 8873396 VHWWMGQZRGACBA-FWUUJELTSA-N 472.807 1.872 0 40 JDAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)c1 9016190 NQXFELJNMAIONH-UHFFFAOYSA-N 494.577 1.630 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccc(Cl)s2)c(=O)[nH]c1=O 9050815 UKFYYGFELQSPKJ-UHFFFAOYSA-N 458.924 1.470 0 40 JDAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 9255982 FHJIDSSLTDKSLN-HTAPYJJXSA-N 463.556 1.116 0 40 JDAB CCn1c(COC(=O)CN2C(=O)NC(CC)(CC)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9467292 HSHUQEYAWDPACO-UHFFFAOYSA-N 479.559 1.460 0 40 JDAB COc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1OC 9631358 YZXPASQUQHEEHO-HXUWFJFHSA-N 487.578 1.380 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)c(C)c1N(C)S(C)(=O)=O 10272073 PEWQKKOIVGXSPD-UHFFFAOYSA-N 453.586 1.684 0 40 JDAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nnn(-c2cccs2)c1=O 10511798 VNZGIEYCNHVDAN-UHFFFAOYSA-N 474.543 1.763 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c4nonc34)CC2)cc1 12389724 KOCMZMKPBNREMS-UHFFFAOYSA-N 472.932 1.580 0 40 JDAB CNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 12858596 YJDSJAHQUPOTHW-UHFFFAOYSA-N 479.624 1.975 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3nnc4ccccn34)CC2)cc1 12982948 DARWNCZHHABJOU-MRXNPFEDSA-N 458.544 1.905 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 13573772 GEKOQHMRFTZDPZ-NAZDKBRTSA-N 462.481 1.917 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCS(=O)(=O)c4ccc(F)cc43)C2=O)cc1 14163901 BSOAMILVXQJGNN-JOCHJYFZSA-N 488.497 1.091 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O)[C@@H]1CCS(=O)(=O)C1 14361540 WKFQCNSXNCXPNY-XIKOKIGWSA-N 472.361 1.252 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 15958715 GDAJVUCTUJRBDJ-OQJFVQCTSA-N 476.533 1.444 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCC(=O)N3[C@H]3OC(=O)c4ccccc43)CC2)cc1 16039357 KGKMHVXMAYUBAX-OFNKIYASSA-N 499.545 1.388 0 40 JDAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)c1 17135558 KXUYOSKIINVIRH-UHFFFAOYSA-N 454.556 1.894 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1Cl 20031430 FSTJQPLCADKNGY-ZDUSSCGKSA-N 490.003 1.582 0 40 JDAB COc1cc2ncn(CC(=O)NCC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)c2cc1OC 20734994 OBJYUZCVWUYYSV-UHFFFAOYSA-N 481.484 1.509 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)C2CC2)cc(C(=O)OC)c1 21267129 AZWCIWVNONXVBP-GBESFXJTSA-N 471.510 1.637 0 40 JDAB C[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22372971 FOBIFNFPRXQPDY-CQSZACIVSA-N 468.553 1.505 0 40 JDAB C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1[C@H]1COc2ccccc2O1 23873403 RWSQFKPPYIFXIW-MRXNPFEDSA-N 482.522 1.719 0 40 JDAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC(=O)NCc1cccs1 24509532 ZBMFNJFJRCRAKW-UHFFFAOYSA-N 483.543 1.857 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@H](C(N)=O)c3ccccc3)c12 32876571 QVKFEIRLRZAKIL-JXFKEZNVSA-N 467.551 1.933 0 40 JDAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 36356926 MNPJRIQRWFNRQC-UZLBHIALSA-N 462.572 1.693 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)cc1 48303324 FHBWFUROZVWLIL-LBPRGKRZSA-N 458.949 1.422 0 40 JDAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@H]4CCCO4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245230319 PDUZQRJSVCSRKJ-KPLXIJCESA-N 472.542 1.556 0 40 JDAB CCn1c(CCCC(=O)N2CC[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)CC2)nc2ccccc21 257231514 GHBSOHLWGRICAM-GOTSBHOMSA-N 455.603 1.895 0 40 JDAB COCCn1cnc2cc(C(=O)N3CCC[C@@]4(CC3)Cc3c(n(C)c(=O)n(C)c3=O)O4)ccc21 257233369 GOZKOBQWIFKWLK-XMMPIXPASA-N 467.526 1.080 0 40 JDAB O=C1NCCNC(=O)[C@]2(C/C=C/COc3ccccc31)CCCN(C(=O)Cn1cccn1)C2 257313025 UQRSPGJCAKGSPL-TYVCVZFDSA-N 451.527 1.377 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@@H]21 604419376 GFKUWXDAFHPWSB-JLCFBVMHSA-N 499.545 1.512 0 40 JDAB CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)Cc4ccccc4)CO[C@H]23)nn1 5399546 WYNZSGKGZSMFSH-CJRSTVEYSA-N 483.594 1.737 0 40 JDAB biogenic,in-vitro COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9577770 YPQMPRBFIDBRTJ-NRFANRHFSA-N 475.567 1.482 0 40 JDAB O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9658211 LMIPPHWTOGIYEK-CQSZACIVSA-N 478.577 1.923 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1 9708339 GDHFSBVGFSXSHH-NRFANRHFSA-N 498.630 1.974 0 40 JDAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9789129 NHNWEIFSGQXEMZ-UHFFFAOYSA-N 466.563 1.878 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10232230 SXJJTSBYPZTJKP-MRXNPFEDSA-N 451.355 1.814 0 40 JDAB CCOC(=O)C1=C(CSc2nnnn2C[C@@H]2CCCO2)NC(=O)N[C@@H]1c1cccs1 10421999 FTBAROAODIUJNR-XHDPSFHLSA-N 450.546 1.877 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 12555593 GNUQDWCWTWROFL-UHFFFAOYSA-N 488.591 1.432 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 13058832 PLSSSOIGAFTDEV-KSFYIVLOSA-N 462.572 1.654 0 40 JDAB CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1cc(-c2ccccc2)on1 14017684 IFWISONMENYEDL-UHFFFAOYSA-N 474.521 1.917 0 40 JDAB COc1cc(CNC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC 16029397 YHRKPNJHVKKMIB-ZWKOTPCHSA-N 469.538 1.916 0 40 JDAB CCn1c(SCCN2CCOCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 19524210 GEUMZIVVAOCMBZ-UHFFFAOYSA-N 467.617 1.410 0 40 JDAB CCOc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCC(N)=O 22109263 YMCCLMDDSXYLKP-UHFFFAOYSA-N 459.370 1.507 0 40 JDAB O=C(COC(=O)c1ccccc1CN1C(=O)CNC1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 22313417 AQFZWYIGTGCLKO-UHFFFAOYSA-N 485.518 1.563 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 22797472 BFTAKFBGJHTZGN-IBGZPJMESA-N 491.635 1.810 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)cc1 27490735 JLQHEKJZOQLTAG-UHFFFAOYSA-N 492.598 1.628 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 31606273 VGMQOVXOTLNMPU-SFHVURJKSA-N 465.597 1.490 0 40 JDAB COc1cc(C(=O)N[C@@H](C(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)C(C)C)cc(OC)c1OC 32721333 UODWOLJFENAMHE-OAQYLSRUSA-N 492.617 1.526 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1 32947390 IALHFQPFUVHEMW-CQSZACIVSA-N 452.510 1.050 0 40 JDAB CNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4cccc(OC)c4)c(=O)c3s2)C1 33141143 XRIQPDMUJNCSNM-OAHLLOKOSA-N 470.555 1.140 0 40 JDAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 43746975 IYFLSQKRTNUGJH-SQNIBIBYSA-N 478.505 1.424 0 40 JDAB biogenic CC(=O)c1ccc(N2CCN(CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)CC2)cc1 59932257 RXZKYGCWHVEOQV-UHFFFAOYSA-N 498.628 1.789 0 40 JDAB NS(=O)(=O)NC[C@@H]1CCCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C1 60371316 NHZOIIWRZUOJQD-JTQLQIEISA-N 466.873 1.309 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 100772647 LIGPOFQPSUGLLW-UFYUIRFASA-N 471.595 1.799 0 40 JDAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)on1 108995237 QYXUFYUWHZKCOF-SOUVJXGZSA-N 451.501 1.965 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3ncn[nH]3)C2)cc1Cl 222534916 QYLMHOSKMGKXRU-GFCCVEGCSA-N 459.981 1.776 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 226037260 QOHONSYBYKYSFS-UHFFFAOYSA-N 471.557 1.180 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](NC(=O)OC2CCCCC2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254757592 ARWUCSPNSYGWNY-OMZCGLGVSA-N 473.475 1.128 0 40 JDAB biogenic,in-vitro COc1cc(Br)cc(C(=O)N2CC[C@H](n3cnc4c(N)ncnc43)[C@@](C)(O)C2)c1O 257314838 UYRHGKUPCVBMDG-DJJJIMSYSA-N 477.319 1.723 0 40 JDAB Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(O)nc3=O)CO4)cc2[nH]1 257343824 ZUOPKAJGFQWEHG-XMSQKQJNSA-N 471.489 1.660 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)C2CCCCC2)cc1OC 408616835 ACRVHNUIPCKPCY-UHFFFAOYSA-N 483.631 1.866 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)c1ccc2c(c1)OCCO2 408703842 ZHAKAKSHCPKAGS-UHFFFAOYSA-N 492.506 1.826 0 40 JDAB CC(=O)Nc1cc(OCC(=O)O)ccc1S(=O)(=O)c1ccc(OCC(=O)O)cc1NC(C)=O 1688979 LHTWYLPKDGCDKI-UHFFFAOYSA-N 480.451 1.363 0 40 JDAB Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 8939456 ZZIOUVTYNYUYAZ-UHFFFAOYSA-N 456.528 1.895 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9495720 SRQPGBLOTQBDAQ-FQEVSTJZSA-N 477.514 1.005 0 40 JDAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9633953 RPRBSQCXTIVZOL-RDTXWAMCSA-N 479.580 1.756 0 40 JDAB O=C([C@@H]1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9782830 BSVCPWYXSVYIFL-QFIPXVFZSA-N 491.635 1.904 0 40 JDAB Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12 10193261 IJURHBRQJVGSBG-UHFFFAOYSA-N 469.523 1.933 0 40 JDAB COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1 12420460 PVGNDPBTWWLNIV-IKVZYYAVSA-N 489.488 1.636 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)c1 12677806 BTILSARMKZCDTK-UHFFFAOYSA-N 451.545 1.287 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)C1 13096091 BOFKKVBLZXPIGI-SFHVURJKSA-N 467.588 1.193 0 40 JDAB Nc1c(N(CCO)CCOc2ccc(Br)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 14236347 MJQSYVPLQMHOPN-UHFFFAOYSA-N 475.343 1.807 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)c(=O)n2C 15733665 CVGWXVYZUBNCDY-UHFFFAOYSA-N 494.957 1.537 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010103 LFVQUYLHZNMUQF-XVIHEJCXSA-N 464.497 1.629 0 40 JDAB O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 16401381 CZGJWZOWBWTXGQ-VXKWHMMOSA-N 492.484 1.949 0 40 JDAB Cn1cc(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17149086 KWAAHJISFLQVCK-UHFFFAOYSA-N 484.560 1.750 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1 17207728 AZFGMWIOAHZMAH-UHFFFAOYSA-N 495.627 1.997 0 40 JDAB CCCN(CC1CC1)C(=O)COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1 20822454 IHOGLLPWEOXOAO-UYAOXDASSA-N 452.573 1.619 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc2c(c1)OCCO2 21911143 CDOLJZBHAISVLT-NRFANRHFSA-N 462.524 1.848 0 40 JDAB Cc1ccc2nc(COC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)cc(=O)n2c1 22115363 LZUZJCZIGASNRM-SFHVURJKSA-N 457.508 1.817 0 40 JDAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CSc1ccc(Cl)cc1 24843621 PYQKFAVEXNKHSI-UHFFFAOYSA-N 457.961 1.748 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1 25747817 AGZOPDBKRZEQPU-UHFFFAOYSA-N 496.611 1.394 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@H](C)Cn3nc(C)cc3C)cc2)CC1 40142484 IRIXHSIMBJWVIS-INIZCTEOSA-N 461.588 1.419 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(NC(C)=O)c4)c(=O)c3s2)C1 67226359 MEIZVASQUSPXFC-OAHLLOKOSA-N 497.581 1.803 0 40 JDAB CC(=O)Nc1ccc(N(C[C@@H](O)CNCCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1 95117143 NQMSTEWWBIRFAX-FQEVSTJZSA-N 463.556 1.964 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)s1 95946681 VEALLXUQRRIZCH-NSHDSACASA-N 475.574 1.590 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O 101851926 XJGGMNAJEQZZBL-HOTGVXAUSA-N 494.566 1.593 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(COc2ccc(Cl)cc2)n(C2CC2)c1=S 104195425 SZVBIROHPYNPTI-DBDQLMEASA-N 484.962 1.098 0 40 JDAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C1=O 106750709 OBKFYROQFAWPSE-YBEGLDIGSA-N 450.469 1.142 0 40 JDAB CS(=O)(=O)c1ccc(OC[C@]2(CNS(=O)(=O)c3ccc(F)cc3)C[C@H](O)[C@H](O)C2)cc1 107430564 VUXNNCYGLBQYNM-PMOLBWCYSA-N 473.544 1.089 0 40 JDAB biogenic,in-vitro Cc1cc2nc(C)n(CC(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)c2cc1C 257292924 QNMHGZAUBWUWIU-OFVILXPXSA-N 495.580 1.998 0 40 JDAB CCn1nc(C)c(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOc3cccc2c3)c1C 2037972655 RTULZFUINCLKAZ-MOUTVQLLSA-N 463.575 1.159 0 40 JDAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 2109935 RPCOITVKNIIBGJ-PUAOIOHZSA-N 454.523 1.930 0 40 JDAB biogenic CC[C@H](C)n1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 2665154 HNMALRLLDYUYHB-UONOGXRCSA-N 496.615 1.613 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc(SCC(N)=O)n1-c1ccccc1 3421500 WGTKSDQGGHMUSH-UHFFFAOYSA-N 473.580 1.841 0 40 JDAB CN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 4162859 PGWVDPTZCODQTF-SFHVURJKSA-N 454.508 1.737 0 40 JDAB Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc(-n5cncn5)cc4)CO[C@H]23)cc1 4259849 KCDVLCYKRJNIPC-UWHLTILDSA-N 474.481 1.492 0 40 JDAB biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 10385794 SZSLMRYEVDZYSM-VQTJNVASSA-N 484.509 1.548 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12752664 CQHGJAGUWUKHTR-LJQANCHMSA-N 470.526 1.142 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)n(C)c4ccccc43)CC2)cc1 12918414 CGOZRWNKABONMA-UHFFFAOYSA-N 456.568 1.997 0 40 JDAB O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 12983973 JRCCMKTURZYTDC-GIJQJNRQSA-N 491.635 1.826 0 40 JDAB CCOc1ccccc1C(=O)N[C@@H](C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C(C)C 13101951 VJRMYWKVWSKDDA-HXUWFJFHSA-N 493.564 1.983 0 40 JDAB O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 13593437 LPILRUYBYOKXEU-OAQYLSRUSA-N 450.447 1.683 0 40 JDAB biogenic O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cc(F)ccc1F 14361495 GUNZSHBTNAFDNR-DYVFJYSZSA-N 498.460 1.042 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc2c(c1)OCCO2 14399036 FFWFCTSJFUTAIB-UHFFFAOYSA-N 483.568 1.648 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 15312690 XPSCPGJXSRTIIU-UHFFFAOYSA-N 495.623 1.838 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022172 GZJBIYXWGMQONE-QOIOWGMHSA-N 482.400 1.959 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1 20031852 MWUOZLKCPNZDBZ-UHFFFAOYSA-N 481.596 1.368 0 40 JDAB CCN1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 20080703 MSLDKMRCUAEXAL-VGOFRKELSA-N 483.573 1.438 0 40 JDAB C[C@H](C(=O)Nc1ccc(Br)cc1F)N1CCN(CC(=O)N2CCOCC2)CC1 22804610 DXHQOUOVKIKEHS-CQSZACIVSA-N 457.344 1.392 0 40 JDAB O=C(Nc1cccc(-c2nnco2)c1)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 23146726 RCSJGRMNWDHJDF-MRXNPFEDSA-N 462.509 1.454 0 40 JDAB Cn1cnc2c1c(=O)n(CCCSc1nc3ccccc3c(=O)n1C[C@H]1CCCO1)c(=O)n2C 24718808 BIKKEPPCJPLLOW-OAHLLOKOSA-N 482.566 1.505 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 25376975 BKROVYGWSRNGEM-UTKZUKDTSA-N 481.596 1.150 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)OCC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O 32752761 IUDHTMCTOVRDRD-HSZRJFAPSA-N 475.929 1.998 0 40 JDAB CCN1CCN(CC(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)C1=O 32928393 OFIWAEAAMGAJPD-UHFFFAOYSA-N 478.502 1.264 0 40 JDAB O=C(NCc1ccc(Cn2cncn2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 32937333 ORTJUTCDDZNSIR-UHFFFAOYSA-N 468.539 1.366 0 40 JDAB Cc1cccc(-n2c(SCC(=O)N[C@]3(C)CCS(=O)(=O)C3)nc3ccccc3c2=O)n1 32954501 PELUREHMMJRRLC-OAQYLSRUSA-N 458.565 1.875 0 40 JDAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)N1CCCC1 36579972 YMLRFUCZBRALKP-ZIAGYGMSSA-N 451.574 1.219 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4N=C3O)CC2)cc1 95474782 OMYOFQGBMFDZDE-IBGZPJMESA-N 472.523 1.318 0 40 JDAB COC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]1[C@@H]1[C@@H](CCC16OCCO6)[C@@H]5[C@]2(C(=O)OC)[C@H]4[C@@H]1[C@@H]3CCC12OCCO2 104293492 UGZMQGGKOONFSC-NGCIQZQFSA-N 472.534 1.609 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222795435 WFJGLJLQDOPEKV-INIZCTEOSA-N 493.582 1.642 0 40 JDAB C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@@]4(O)[C@H]5C[C@H](O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5C[C@H]34)[C@]2(C)O)C1 248332056 IDFMBIWPULRZOJ-FYDFAKOCSA-N 463.659 1.764 0 40 JDAB biogenic,in-vitro CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc(COc4ccc(F)cc4)on3)CC[C@@H]2O)CC1 257254326 KCPFTBDXARUMFC-VXKWHMMOSA-N 460.506 1.522 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(C(N)=O)CC2)cc1 409006125 MIRFHJRNOXPRTE-UHFFFAOYSA-N 459.568 1.653 0 40 JDAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(N)=O)c12 409129809 SQFPSSOKZCJKHD-YVLHZVERSA-N 456.524 1.584 0 40 JDAB COc1ccc(Br)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1 409275661 LBZOWHJPSAARHA-AXHMDWHKSA-N 480.267 1.723 0 40 JDAB CN(C)C(=O)CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3 1615126697 MUYPTLBYWJHLLP-SGNDLWITSA-N 496.652 1.756 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)c(C(F)(F)F)c3Br)[C@H]2SC1 2783439 OSLSAIUPWGXNMX-JMCQJSRRSA-N 469.239 1.574 0 40 JDAB COCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O 4100301 VNRAGNKWAFBPTQ-UHFFFAOYSA-N 470.570 1.713 0 40 JDAB O=C(CSc1nnc2[nH]c3ccccc3n12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 8710473 XMTNHFBRSYKCRH-UHFFFAOYSA-N 486.579 1.640 0 40 JDAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 8825921 NKJUJVIJESNYNM-NSHDSACASA-N 487.456 1.654 0 40 JDAB Cc1ccc(-n2c(CCC(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 9126440 ZZZSCCVZVAWHTF-QGZVFWFLSA-N 483.546 1.473 0 40 JDAB O=C(NCCc1ccco1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9576303 SYQDCMIZJGVOEK-QGZVFWFLSA-N 455.920 1.145 0 40 JDAB C[C@H](NC(=O)COC(=O)CNC1=NS(=O)(=O)c2ccccc21)C12CC3CC(CC(C3)C1)C2 9661826 MFTHYJUJWKDFNU-NSDYXAQKSA-N 459.568 1.989 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)C1=O 9962935 UEQXAGJQXWKXFC-VWLOTQADSA-N 473.485 1.964 0 40 JDAB Cn1c(=O)c2c(nc(Cl)n2Cc2nnc(-c3ccccc3Br)o2)n(C)c1=O 10021257 TZNYUQRPCXPEBS-UHFFFAOYSA-N 451.668 1.948 0 40 JDAB 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COc1cc(NC(=O)[C@@H]2C[C@@H](c3cnn(C)c3C)NS(=O)(=O)N2C)c(OC)cc1Cl 208531553 CSQXROAENRVYGP-ZFWWWQNUSA-N 457.940 1.617 0 40 JDAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCCO)c1ccccc1)S(C)(=O)=O 260722684 RKUGXERLUXUCDC-NRFANRHFSA-N 465.547 1.286 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408605722 NIIULRIIVAXSDG-VMPITWQZSA-N 473.595 1.848 0 40 JDAB CN1C(=O)C([C@@H]2c3cc(Cl)cc(Cl)c3Oc3c2c(=O)n(C)c(=O)n3C)C(=O)N(C)C1=O 2322817 LKVPLARICXRWIO-JTQLQIEISA-N 467.265 1.295 0 40 JDAB COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C)c1=O 3958633 ULBHSMPREBHZOP-UHFFFAOYSA-N 452.511 1.653 0 40 JDAB Nc1nc(SCc2ccc(Cl)cc2Cl)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4801931 BRTBORDKPOJAEA-MZXFEWSRSA-N 458.327 1.619 0 40 JDAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6905129 PERLVSQZJWTZCF-IBGZPJMESA-N 483.550 1.984 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)c(=O)[nH]c1=O 9960437 NPIITUCRTSRKPB-UHFFFAOYSA-N 499.574 1.922 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1 10232166 ILJZGNBBHOIBAM-MRXNPFEDSA-N 451.355 1.814 0 40 JDAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1 11997590 GITWVKMQNKJQMA-LJQANCHMSA-N 467.569 1.343 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1S(=O)(=O)N1CCOCC1 12567444 YCNIXFUWYLOWHK-NRFANRHFSA-N 476.511 1.015 0 40 JDAB Cc1ccccc1SCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12901328 BJSWTIHAVUWPIW-UHFFFAOYSA-N 468.535 1.774 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1S(=O)(=O)N(CC)CC 13101521 WWWOCTJBSCUCMH-NRFANRHFSA-N 466.560 1.775 0 40 JDAB CCOc1c(Br)cc(C(=O)OCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1OC 13145758 RULYWFCKOADRLB-UHFFFAOYSA-N 494.298 1.850 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)CC1 14083708 MYPINTLNSVQCCK-QGZVFWFLSA-N 480.974 1.826 0 40 JDAB O=C1CCc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ccc2N1 18707162 BNAVEGZEJUTZLA-UHFFFAOYSA-N 451.526 1.393 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 20031054 CMNKTHGCIQIPMO-UHFFFAOYSA-N 474.004 1.668 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)NCCc3cccs3)cc2)cc1 23114289 GFKISGCNTWCQRG-UHFFFAOYSA-N 493.632 1.889 0 40 JDAB NC(=O)CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1C1CC1 23365485 QHTBEAWOJXWLDR-INIZCTEOSA-N 463.585 1.343 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CSc2nnnn2CC(C)C)c(=O)[nH]c1=O 24831290 WHPCYAKMUVCBIA-UHFFFAOYSA-N 486.602 1.887 0 40 JDAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1nc(C)n(-c2nnc(C(F)(F)F)[nH]2)n1 24987951 LJTQNJFYHXPBBO-ZDUSSCGKSA-N 462.392 1.708 0 40 JDAB CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2ONC3(C(=O)CC(C)(C)CC3=O)[C@H]2C1=O 100913189 FOPPSMAMRPSTSJ-OLZOCXBDSA-N 474.823 1.690 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@H]4[C@H]3C2=O)cc1 101372496 REXNQECAGLTLRP-DAYGRLMNSA-N 465.487 1.533 0 40 JDAB CCN1C(=O)[C@H](NC(=O)C(=O)NC[C@H](O)c2ccc(O)cc2)c2cc(Br)ccc21 101492680 PTBJSAPOQBJMGE-DLBZAZTESA-N 462.300 1.528 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(F)c(F)c1 224724441 MTEVQHCAOVYCJM-UHFFFAOYSA-N 453.511 1.879 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCN1CCCCC1 225789206 PEKHLHISEZJEPA-UHFFFAOYSA-N 453.605 1.641 0 40 JDAB CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NC(C)C)CC(=O)N[C@@H](Cc2ccccc2)C1=O 643582539 IGZYEPCCMJWUAL-VXKWHMMOSA-N 494.592 1.668 0 40 JDAB CN1CCN2[C@H](C1)C(=O)N(CC1CC1)C21CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1772595761 LJRKJKXUUVCDQW-LJQANCHMSA-N 453.008 1.689 0 40 JDAB COCCOC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2321177 WLDHQIBYZMHYNF-UHFFFAOYSA-N 469.523 1.860 0 40 JDAB CC(=O)Nc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 3336610 RKFUMWKTYHKOFM-UHFFFAOYSA-N 473.530 1.579 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1 4411435 UTFUZWYACOSFML-QFIPXVFZSA-N 477.569 1.454 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6905091 XDWIYMXNVGCWOL-SFHVURJKSA-N 487.513 1.820 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 8687821 DTTAPIWREMGQRB-IERDGZPVSA-N 495.985 1.260 0 40 JDAB CN(C(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)C1(C(=O)NC2CCCCC2)CCCCC1 8876637 DXFCKHCUUUHMCM-QZTJIDSGSA-N 453.605 1.731 0 40 JDAB biogenic COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9127817 VVKXSKGQAZWHTP-NBGIEHNGSA-N 499.589 1.764 0 40 JDAB CCn1c(COC(=O)CNS(=O)(=O)c2ccccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21 9467314 ULIFYTQOALJDCJ-UHFFFAOYSA-N 498.558 1.467 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9510093 KRRDZJHKXIGFFD-LJQANCHMSA-N 451.570 1.652 0 40 JDAB COc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)N1CCCCC1 9612957 UQXGLQRXPOHZLR-UHFFFAOYSA-N 472.527 1.863 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)cc1OC 13085484 ZNFSNYNMAYDHOX-FQEVSTJZSA-N 454.527 1.567 0 40 JDAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCO2 14164209 BJRRKJWAGCVXIH-MCMMXHMISA-N 463.454 1.035 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)ccc1OC 14226899 AJFRGNGVUJYSOE-SFHVURJKSA-N 451.520 1.546 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@H](O)COc1ccc(F)cc1 17440334 PKOKAERYVONVSL-HNNXBMFYSA-N 454.414 1.222 0 40 JDAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948627 LAORLXKYECOOPA-UHFFFAOYSA-N 462.462 1.937 0 40 JDAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCCCn1c(=O)[nH]c2ccccc21 19420201 BDIFSEWARHKJAX-VWLOTQADSA-N 478.505 1.888 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1 20111652 DAIYWYAIYRGIRM-QGZVFWFLSA-N 472.633 1.708 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)CC1 22610430 VYVUMRVJSUVPRO-ZDUSSCGKSA-N 494.430 1.435 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1 31807586 GYFXJXJFPLFVTJ-GOSISDBHSA-N 498.561 1.990 0 40 JDAB CCOc1cc(C=O)ccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34277605 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COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409005228 SNYVYQFITVQFLY-UHFFFAOYSA-N 463.556 1.682 0 40 JDAB O=C(NC[C@]1(O)CN(Cc2cccc(OCCN3CCCCC3)c2)C[C@H]1O)c1ccccn1 585273044 OVIFLPJDFKYWRH-NOZRDPDXSA-N 454.571 1.284 0 40 JDAB CCOc1cc(CN(C)C[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585274543 YFABBNBQMJHQJP-RUZDIDTESA-N 471.602 1.660 0 40 JDAB Cn1nccc1C(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643577934 ISMUQPREGSQSAG-BJKOFHAPSA-N 498.624 1.984 0 40 JDAB CCc1ccc(OC[C@@H](O)Cn2c(OC(=O)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 678565 CVJKYAWFXMHVOQ-KRWDZBQOSA-N 464.478 1.645 0 40 JDAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)ccc1Cl 8684419 RLTATMKHXNFCPX-ACJLOTCBSA-N 475.976 1.526 0 40 JDAB COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1S(=O)(=O)N(C)C 8703902 JZSXMEHMUGJKAT-HNNXBMFYSA-N 486.572 1.342 0 40 JDAB CCc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2ccncc2)cc1 9208778 YMZQIJNZXWRTOV-UHFFFAOYSA-N 477.550 1.846 0 40 JDAB Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O 9245026 WJWWLNPWAIRVEZ-UHFFFAOYSA-N 475.552 1.991 0 40 JDAB Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9257669 HFDDRBHPESSZFB-UHFFFAOYSA-N 458.569 1.596 0 40 JDAB O=C(CN(CCO)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9539748 VGIBBMUSSVTIPM-UHFFFAOYSA-N 453.948 1.798 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1 9713791 JWAFLFBSLYUJBO-SFHVURJKSA-N 463.581 1.894 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 9764220 HJGPEYTWFSYYDX-JOCHJYFZSA-N 491.541 1.445 0 40 JDAB C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9883706 JVVFOQRRQUTUHY-QWRGUYRKSA-N 450.546 1.081 0 40 JDAB CCOCCCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 10785666 MUQVNBAUQQHFQY-OAHLLOKOSA-N 453.586 1.561 0 40 JDAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1 12749780 DIACPKLXXMYSHW-UHFFFAOYSA-N 485.614 1.316 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)NCc1ccc(F)cc1 12769617 DDQIWQUEHADLIV-UHFFFAOYSA-N 452.483 1.297 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(C(=O)N2CCCCC2)CC1 12775666 GKQPMUGFWUSFCB-UHFFFAOYSA-N 466.579 1.977 0 40 JDAB CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(OC)cc1OC 13126980 OONRFAPDKNLTGD-GOSISDBHSA-N 462.480 1.814 0 40 JDAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2c(c1)OCO2 13146314 WYTCHEHHQMSTLA-ZDUSSCGKSA-N 480.470 1.759 0 40 JDAB CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 13591461 ZYLAIOQXVSYWNG-LJRKYQKZSA-N 472.542 1.228 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O 14166688 WXSUZPXYYGZZBV-NNALFKCQSA-N 498.561 1.758 0 40 JDAB Cc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)NCc1ccccc1 14198234 WFIPQUMYNQXJKZ-OAQYLSRUSA-N 491.635 1.418 0 40 JDAB C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 14917102 GLICYAVOPIRRTO-ZIAGYGMSSA-N 498.454 1.334 0 40 JDAB COCCN(C(=O)CN1CCC(Cc2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 15350203 YJIVFKSHTVBWJT-UHFFFAOYSA-N 471.602 1.709 0 40 JDAB CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 19818693 JZJRZFVMEQNIRA-DEOSSOPVSA-N 493.608 1.559 0 40 JDAB CCOC(=O)C1=C(CN(C)Cc2ccnn2C)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 20045937 ZZIBRMJZRSBHOJ-NRFANRHFSA-N 457.531 1.878 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3cccs3)CC2)C1=O 22804944 AMHZIWZSORCQAT-QHCPKHFHSA-N 455.584 1.840 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 24528726 VATGUKDUXFLGQX-UHFFFAOYSA-N 458.433 1.971 0 40 JDAB c1ccc2c(c1)n1c[n+]2CCOCCOCCn2c[n+](c3ccccc32)CCOCCOCC1 24842136 RRPPDDTXFJAQRH-UHFFFAOYSA-N 466.582 1.951 0 40 JDAB Cn1c(=O)c2c(ncn2CCOC(=O)c2ccc(NC(=O)c3cccs3)cc2)n(C)c1=O 24934014 IFKJIUMXLZZQLF-UHFFFAOYSA-N 453.480 1.605 0 40 JDAB CC[C@]12CCCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 31495516 ZMQCYQNIMQXFOW-ACSXSLCXSA-N 458.555 1.865 0 40 JDAB NS(=O)(=O)c1ccc(OCCOC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)cc1 32745455 INDPDSZVGJBBRI-UHFFFAOYSA-N 457.508 1.934 0 40 JDAB CC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC 32896008 JBVWLRSRKUTUIE-AWEZNQCLSA-N 485.632 1.821 0 40 JDAB Cc1csc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1 36358101 MJTWRWUXBPPZFJ-AWEZNQCLSA-N 450.542 1.464 0 40 JDAB CCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1 41085522 ANDPCENJIUNZFB-UHFFFAOYSA-N 475.508 1.577 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCO)Cc1nnnn1CCc1ccccc1)OCCO3 57640497 GYCAPYIZYOKXQC-UHFFFAOYSA-N 462.510 1.523 0 40 JDAB COc1ccc(C(=O)NC[C@]2(N(C)C)CCC[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1 58201578 XXUWSYJGGKMUNQ-JTSKRJEESA-N 453.605 1.956 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286748 XEJWUTVHPQHQRX-OAQYLSRUSA-N 460.531 1.429 0 40 JDAB CC(=O)O[C@@H]1C[C@]2(O)[C@@H](O)[C@@]3(C(=O)[C@@H]2C)[C@H](O)C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]13 100359564 VBDLQDDQOOVLBG-UWJRSJSZSA-N 452.544 1.374 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 103364971 CTUVMHLHFQUJSO-SQNIBIBYSA-N 462.572 1.159 0 40 JDAB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)CC1=O 139039911 ISKHRWUFETWYAH-MRXNPFEDSA-N 453.451 1.573 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1 222919218 KZSFGCQCBHLLLI-IBGZPJMESA-N 476.507 1.297 0 40 JDAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)COCC(=O)O)C[C@@H](Oc2cccc(Cl)c2)[C@@H]1O 257248195 JCPLFHKZOHLKFF-VKGYTVAMSA-N 462.930 1.939 0 40 JDAB Cc1nc(N)nc(O)c1CC(=O)N1CCCN(C(=O)CC(C)C)c2ccccc2CNCC1 643557726 VEGLAHDIVISGNF-UHFFFAOYSA-N 454.575 2.017 0 40 JDAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(F)cc2)cc1 1866623 PSKXNMWMOKCEEK-FQEVSTJZSA-N 478.358 1.813 0 40 JDAB CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 3379036 JFPVRNPYEIGUNT-UHFFFAOYSA-N 451.932 1.754 0 40 JDAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CSC)C(C)C 3838908 DKXBRUXJCNAWGV-QANKJYHBSA-N 486.541 1.733 0 40 JDAB biogenic,in-vitro COc1ccc(-c2nnn(CC(=O)N(CCO)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1 6157218 IUGZPZBXBNTMKI-QFIPXVFZSA-N 479.541 1.365 0 40 JDAB CCCCn1c(CCC(=O)O[C@@H]2CCOC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8708572 GKGSJFJVUYOJTP-LJQANCHMSA-N 479.555 1.649 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc(SC)[nH]c3=O)CC2)cc1 9447204 AXXAXKKWVIHTSJ-UHFFFAOYSA-N 480.612 1.665 0 40 JDAB COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1 9493715 CWXIDBUOFAZEDA-UHFFFAOYSA-N 475.567 1.734 0 40 JDAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 9643646 FQWQGYHXCBLEMP-HSZRJFAPSA-N 474.481 1.195 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1OC 9708520 HIVHADVKZZOYMS-UHFFFAOYSA-N 488.609 1.967 0 40 JDAB C[C@@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9715903 LGEWVODLNQFUQQ-OAHLLOKOSA-N 486.502 1.998 0 40 JDAB CCOC(=O)C1=C(COC(=O)CN2CCCCCC2=O)NC(=O)N[C@H]1c1ccc(OC)cc1 11385399 XWZUHWKZFBLPIQ-NRFANRHFSA-N 459.499 1.812 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccccc1)N(C)C 11997749 XEBAOGBHMWATHR-SFHVURJKSA-N 451.570 1.643 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)Cc3ccc4c(c3)OCO4)n2)o1 12476330 FPQPNAHVAKOUQX-UHFFFAOYSA-N 454.487 1.914 0 40 JDAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12780903 FRMKVOKKZXEFJW-NQIIRXRSSA-N 451.589 1.898 0 40 JDAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 12780917 PEROWTPJZKZEQQ-HXUWFJFHSA-N 499.655 1.468 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 14021441 FMRKKGKRPOWHSC-UHFFFAOYSA-N 471.579 1.600 0 40 JDAB CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 15565709 LHWVTCDSPIVZFB-UHFFFAOYSA-N 473.960 1.521 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@H]1CCS(=O)(=O)C1 16046953 UXPJSFAMVXPRBW-LPHOPBHVSA-N 460.556 1.447 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1C 20009172 PEKNREXLSHZGBJ-OAQYLSRUSA-N 461.584 1.342 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)cc1 22623292 GDNOQWXCIJJZPO-DBTPVHCXSA-N 451.545 1.975 0 40 JDAB CCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ncccc2c1=O 23994888 QXCQKFFRCSNYNG-UHFFFAOYSA-N 467.551 1.977 0 40 JDAB CCCCCN(C(=O)CSc1nnnn1CC(C)C)c1c(N)n(CCCC)c(=O)[nH]c1=O 24831909 PTUHTAFNIAQDRY-UHFFFAOYSA-N 466.612 1.877 0 40 JDAB CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 36356927 MNPJRIQRWFNRQC-OXQOHEQNSA-N 462.572 1.693 0 40 JDAB CC(=O)N[C@H]1[C@@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O[C@](C)(Cc1ccccc1)C(=O)O 44830551 YCELFEVXZJPWNB-QVBHWCMNSA-N 471.506 1.794 0 40 JDAB CCOCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)n(C)c(=O)n2C 57111055 GVPAUUCQLMBZET-UHFFFAOYSA-N 474.993 1.754 0 40 JDAB COc1ccc(OC)c(CC(=O)N2CCC(c3c(S(C)(=O)=O)cnc4ncnn34)CC2)c1 57730026 FBAYOFBRHBJDPP-UHFFFAOYSA-N 459.528 1.494 0 40 JDAB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2C1C1[C@@H]2C=C[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 101003436 OODGKMHOANPYJY-FTXGJLNKSA-N 480.484 1.179 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224454883 RZTGLLSHXWDMDN-UHFFFAOYSA-N 483.568 1.023 0 40 JDAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 260888192 JTFRNHJOTAMAGT-SFHVURJKSA-N 487.644 1.418 0 40 JDAB C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CCO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC3=C[C@H](O)[C@@H]12 1772591725 MMECOVCNRDIQHB-MJDRWGLASA-N 498.613 1.198 0 40 JDAB COc1ccc(CC(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1 8915019 KMDDZIVNDIHMSW-HXUWFJFHSA-N 471.627 1.862 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COn1nnc2ccc(Cl)cc21 9254408 LLWKOAQGVKOTRB-UHFFFAOYSA-N 481.918 1.182 0 40 JDAB Cc1cc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)n[nH]1 9434242 TUFNRHAEQVYAPX-UHFFFAOYSA-N 450.455 1.133 0 40 JDAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 9509151 QONMQVDYRCMIIT-UHFFFAOYSA-N 490.582 1.916 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 9683253 XPXFHMCUSUSKKN-OAHLLOKOSA-N 493.655 1.969 0 40 JDAB COc1ccc(CCC(=O)NCCn2ncc3c(N4CCN(c5ncccn5)CC4)ncnc32)cc1 11666000 UYBHJKZFBMVYFT-UHFFFAOYSA-N 487.568 1.701 0 40 JDAB O=C(C[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12754238 DCGIWDJMGOZOSX-CYBMUJFWSA-N 454.492 1.363 0 40 JDAB C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)NC(c1ccccc1)c1ccccc1 12763305 ZPFJCEAXMIAGAA-PXNSSMCTSA-N 497.573 1.989 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1S(=O)(=O)N1CCCC1 14228279 XBVLWMDCNFAWEK-UHFFFAOYSA-N 493.563 1.653 0 40 JDAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 14850051 MHBMSQBMWFSQJS-UHFFFAOYSA-N 473.580 1.955 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1 15336246 MHHKIEYLWPBSGQ-UHFFFAOYSA-N 483.568 1.391 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccccc4)N3C2)cc1 15707798 MBHNAUGQUHLWGI-JQVVWYNYSA-N 486.594 1.011 0 40 JDAB biogenic,in-vitro Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)c(C)c1 20004896 AUGQFCLFMMUVBG-QFIPXVFZSA-N 459.612 1.950 0 40 JDAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 21761946 JVESJOHURXNAGO-QGZVFWFLSA-N 492.627 1.708 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 22374246 ZBXGYSCWRULCEL-HXUWFJFHSA-N 479.624 1.881 0 40 JDAB CCc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)N(C)C)cc1 22684485 FPOBXXAVNHXXCO-UNMCSNQZSA-N 493.651 1.747 0 40 JDAB Cc1cccc(C)c1NC(=O)CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2 23039627 DMBVFVFLZJMHAW-UHFFFAOYSA-N 461.540 1.840 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 26181828 IDMGIJGFAJDLBR-KRWDZBQOSA-N 483.587 1.630 0 40 JDAB O=C(NC[C@@H](c1ccccc1)N1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 30699314 PMXQLSLVMCZVIW-QFIPXVFZSA-N 459.568 1.511 0 40 JDAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325589 NKKFGEYGNIJERQ-LJQANCHMSA-N 466.567 1.971 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)ccc2C)cc1 35326519 SYZDJZMDUTVHQQ-UHFFFAOYSA-N 486.594 1.841 0 40 JDAB CN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1 35442495 HDGHOGYJRRMGLL-FBLLAGFSSA-N 468.646 1.716 0 40 JDAB biogenic,in-vitro O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 36384748 IOBXQIPUBWVGEP-UHFFFAOYSA-N 454.980 1.617 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCCc2ccccc21 37227798 QBAQIJZHNNTGEU-UHFFFAOYSA-N 457.552 1.744 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1 56936742 UOGNBCOUDJYDEW-KRWDZBQOSA-N 470.551 1.928 0 40 JDAB COCCCNC(=O)CN1CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)CC1 57477097 ZMTULNHSOVRVCQ-UHFFFAOYSA-N 464.364 1.750 0 40 JDAB COc1ccc(CNC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1OC 57520332 LSVDLRDPTRVMQI-UHFFFAOYSA-N 468.539 1.980 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCC(O)CC1)OCO3 57595105 VMXJEEBLXFYCST-QFIPXVFZSA-N 460.494 1.838 0 40 JDAB CC(C)(C)c1cc(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(-c2ccccc2)n1 95385650 FBXNTWHYXUWNHB-IBGZPJMESA-N 459.616 1.913 0 40 JDAB Cn1c(=O)c2c(nc3n2CCN3c2ccc(OCC(=O)OCc3ccccc3)cc2)n(C)c1=O 96306617 QXIYDBLFOFEEBO-UHFFFAOYSA-N 461.478 1.708 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1 101436235 BPQLHNFWBGIOHV-ZEMPLXOASA-N 498.561 1.892 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 104734776 SKNWZLKBDMUQNJ-LNMJFAINSA-N 493.582 1.807 0 40 JDAB COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31 107440557 ZYSOJQMXEAXESM-DLCVOAQBSA-N 457.533 1.478 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224348632 MEHZRXZQMDQJEP-UHFFFAOYSA-N 467.569 1.188 0 40 JDAB NC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccc(OCCN2CCOCC2)c1 257292085 QJXDRKNKPHSYRZ-HSZRJFAPSA-N 452.555 1.210 0 40 JDAB CC(C)C[C@H]1NC(=O)C2(C/C=C/C[C@H]3COCC[C@H]3NC1=O)CCN(S(C)(=O)=O)CC2 257329107 XILYNZISVQOZKV-HVLDZDKDSA-N 455.621 1.430 0 40 JDAB O=C(NCCN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 408587685 BWVQOJVLARJNJS-HNNXBMFYSA-N 460.394 1.298 0 40 JDAB C[C@H]1CN(C(C)(C)CNC(=O)CSCC(=O)NCC(C)(C)N2C[C@H](C)O[C@H](C)C2)C[C@H](C)O1 534522576 QUZLZDNRMQYAGH-LWYYNNOASA-N 486.723 1.728 0 40 JDAB NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)CC1 2932864 PEQWQBDWLCJMFX-UHFFFAOYSA-N 474.565 1.786 0 40 JDAB CN(C(=O)CSc1nnc(-c2ccccc2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3349947 GQOOTLHRYPZVFB-UHFFFAOYSA-N 477.550 1.718 0 40 JDAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cn2cnc3sccc3c2=O)c(=O)[nH]c1=O 9468202 UGSMMNXGXRDWTB-UHFFFAOYSA-N 470.511 1.517 0 40 JDAB CN(C)CCNC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 9576610 MOMOBHQWXPKAJH-UHFFFAOYSA-N 459.012 1.219 0 40 JDAB CCOC(=O)N1CCC(NC(=O)COCC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 9851071 LWOZSMHRGJHRJW-UHFFFAOYSA-N 466.966 1.742 0 40 JDAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(c2cccc(Cl)c2)CC1 10233906 MMNFQZWJDIUYEU-UHFFFAOYSA-N 455.950 1.768 0 40 JDAB CCCn1c(CCC(=O)N2CCC[C@H](C(N)=O)C2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12520056 ITXZHPRKKQRYEX-KRWDZBQOSA-N 475.615 1.887 0 40 JDAB Cc1noc(C)c1CCC(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12979576 ITIASGKFHFQKAO-MRXNPFEDSA-N 465.528 1.815 0 40 JDAB COc1ccc(OC)c(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c1 13724371 HZXYHOKTDMONTM-LBPRGKRZSA-N 470.525 1.826 0 40 JDAB C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14129392 PSXBVIBNMKEYOA-HOCLYGCPSA-N 466.589 1.756 0 40 JDAB COC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C4CCN(S(C)(=O)=O)CC4)CC3)C2=O)cc1 15080498 ORKRBIPUHYROLV-FQEVSTJZSA-N 477.583 1.489 0 40 JDAB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2=Cc3ccccc3OC2)CC1 18084508 DWFZYFFORAEOEM-UHFFFAOYSA-N 498.605 1.874 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1 19077941 AGGYFJSVTKZMRV-UHFFFAOYSA-N 481.581 1.378 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCOCC1 19819000 CSUYWIAVWABTLI-WMZOPIPTSA-N 497.595 1.252 0 40 JDAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1 19831351 SQMZIAFETBBWPL-GOSISDBHSA-N 466.538 1.749 0 40 JDAB COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1 19973383 BWBIFMJQZWHSPB-HSZRJFAPSA-N 489.536 1.801 0 40 JDAB O=C(CN1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1)Nc1cccc(F)c1 22921657 QDEMYKGUJJOILG-QFIPXVFZSA-N 488.585 1.602 0 40 JDAB O=S1(=O)C[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 22923854 AGUVLISVKMVYPE-SFTDATJTSA-N 452.573 1.583 0 40 JDAB COc1cccc([C@]2(C)NC(=O)N(CN3CCN(CC(=O)N4CCCCCC4)CC3)C2=O)c1 22928310 XADSKJWXJMDRRF-DEOSSOPVSA-N 457.575 1.440 0 40 JDAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(C(N)=O)cc1 23296487 XYORFAKXMLHYQL-CYBMUJFWSA-N 450.542 1.321 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1Cl 95956273 UBXRNXYQUYEADU-IBGZPJMESA-N 497.061 1.854 0 40 JDAB NC(=O)[C@H]1CN(CC(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)c2ccccc2O1 96791876 GVWDKBKZRGLZCA-HDAJJNEKSA-N 484.509 1.731 0 40 JDAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 102399761 SRKKSIDEZTWWOT-SFTDATJTSA-N 467.547 1.624 0 40 JDAB Cc1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1N1CCCC1=O 224238876 RPAVPTFZXKMXOX-UHFFFAOYSA-N 481.596 1.729 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)s1 225842770 ZDNIEAJOCULXPG-SNVBAGLBSA-N 460.559 1.605 0 40 JDAB C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C[C@@H](C)O1 227502532 FKRHWGOEILALKZ-KSZLIROESA-N 463.542 1.609 0 40 JDAB CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1S(=O)(=O)O 1569986070 IPHINIUBMCDRCY-CQSZACIVSA-N 488.584 1.588 0 40 JDAB CCOC1CC(CNC(=O)N(CCNC(C)=O)Cc2ccc(C)s2)(N2CCOCC2)C1 1686321591 GFHBPMHSUKDHSZ-UHFFFAOYSA-N 452.621 1.974 0 40 JDAB O=C(c1ccc(OC(F)(F)F)cc1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2 2332243056 FZTSJYYBXHXTOH-HNNXBMFYSA-N 463.409 1.629 0 40 JDAB CCn1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)c(C(=O)NCc2ccco2)n1 2806567 OHLLCOUKIXZSSF-HNNXBMFYSA-N 489.558 1.199 0 40 JDAB COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 6232655 HLPHYGWNSYKHTM-ZIVNCQHPSA-N 450.488 1.537 0 40 JDAB CC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 8778002 ZBJOCQTXODAEAQ-MRXNPFEDSA-N 468.597 1.638 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCCC1=CCCCC1 8830375 AJMVHFILDQTARQ-FQEVSTJZSA-N 467.563 1.994 0 40 JDAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 8861476 NBHHJWCTKXUDCJ-NTKDMRAZSA-N 485.562 1.769 0 40 JDAB COc1ccccc1N(CC(=O)NC(N)=O)S(=O)(=O)c1ccc(C)c(NC(=O)C2CC2)c1 9125308 GTJYQHMLJOJKAK-UHFFFAOYSA-N 460.512 1.742 0 40 JDAB O=C(Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)NCc1ccc2c(c1)OCO2 9517806 LSNRMOBYASYSLE-UHFFFAOYSA-N 488.382 1.921 0 40 JDAB C[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9662310 DLBLGMMAYZYGCZ-AWEZNQCLSA-N 483.930 1.128 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9807326 ZXXLFCRQDJXYJT-HXUWFJFHSA-N 473.595 1.940 0 40 JDAB CCOc1ccc(C(=O)NCCNC(=O)c2nc(CS(=O)(=O)c3ccccc3)no2)cc1 12411713 FCPHYJFIVLWDIZ-UHFFFAOYSA-N 458.496 1.602 0 40 JDAB C[C@@H](OC(=O)c1cccc2cn[nH]c12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12776902 QEZPJBAYDODHPR-CQSZACIVSA-N 458.496 1.768 0 40 JDAB Cc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12910923 RZHSMBOMVGEKAT-UHFFFAOYSA-N 460.512 1.959 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccco3)CC2)cc1 12912252 RYEYWERCVBHKFL-UHFFFAOYSA-N 496.589 1.914 0 40 JDAB C[C@@H](C(=O)N1CCN(C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)CC1)N1C(=O)c2ccccc2C1=O 13551125 TYERUCBNKRDDKQ-IYBDPMFKSA-N 488.500 1.027 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1 13671834 ZZADNRKPMNDYSI-UHFFFAOYSA-N 479.624 1.911 0 40 JDAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1OC 14277196 QYRZTMICOQVEPH-UHFFFAOYSA-N 478.596 1.912 0 40 JDAB CN1CCN(C(=O)CSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)CC1 19852368 BWIOXMJOAYZZGU-UHFFFAOYSA-N 456.494 1.881 0 40 JDAB COc1cc2cc(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 19941012 TWVJZEBRNSMCBV-IBGZPJMESA-N 490.626 1.733 0 40 JDAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032611 BIMZQWUFFFTDIS-UHFFFAOYSA-N 483.612 1.711 0 40 JDAB CN(Cc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)o1)S(C)(=O)=O 20033647 LQQFGZYKRFAZSS-FMIVXFBMSA-N 481.596 1.785 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2)CC1 20803197 FLUUPYPONWNGGZ-NRFANRHFSA-N 499.999 1.826 0 40 JDAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)c2)S1 21328822 ZNTIFRFHRBXQRP-ZWKOTPCHSA-N 490.582 1.807 0 40 JDAB CCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)[C@@H]1CCS(=O)(=O)C1 23081020 NBQWCNDCXYOLOE-QGZVFWFLSA-N 488.628 1.530 0 40 JDAB COc1ccc(CN2CCN(CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1F 28634733 WYXWPDNUOXQUQE-UHFFFAOYSA-N 461.538 1.628 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)CC1 32850757 TWVIQECJQPYLFH-UHFFFAOYSA-N 474.992 1.539 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1 35361544 YIGVXQGDCZFXAZ-UHFFFAOYSA-N 469.586 1.977 0 40 JDAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 103506363 IYFLSQKRTNUGJH-OKZBNKHCSA-N 478.505 1.424 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 104842092 SDSRPISTNZQPIO-XVIHEJCXSA-N 476.489 1.054 0 40 JDAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)n2)cc1 224664983 MTDGMWFQJPMXJA-UHFFFAOYSA-N 472.479 1.886 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCOCC1 224996047 SIPGKPSEODPVKT-UHFFFAOYSA-N 461.540 1.805 0 40 JDAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(SCC(=O)OC)s2)Oc2ccccc21 225425447 STAVZFYYHXSBES-LBPRGKRZSA-N 458.543 1.359 0 40 JDAB CCn1c(CCCC(=O)N2C[C@H](n3cnc4c(N)ncnc43)[C@@](C)(O)C[C@@H](O)C2)nc2ccccc21 257315148 VACWRXXUQCQJOC-GSQWSPMESA-N 492.584 1.686 0 40 JDAB COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 3623062 DRHJZUDLNQWXNR-HXUWFJFHSA-N 478.358 1.813 0 40 JDAB Cc1ccccc1N(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)S(C)(=O)=O 9223537 AZGZFYKOFVIXPY-UHFFFAOYSA-N 467.569 1.421 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)ccc1Cl 9355938 PSFUCQBYNSURMM-PFKNGNAYSA-N 463.826 1.392 0 40 JDAB O=C(NCCc1ccco1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744624 AYGICWVEIAJGBD-QGZVFWFLSA-N 451.520 1.827 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2-c2ccccc2OC)c(N)n(Cc2ccccc2)c1=O 9798014 HXSRONYQZGPTHH-UHFFFAOYSA-N 493.549 1.620 0 40 JDAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 10201130 RGZXKAUMVYLMSI-UHFFFAOYSA-N 464.567 1.708 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2ccc(Cl)cc2)cc1 10283791 IBPKUCMBHOEDER-UHFFFAOYSA-N 451.932 1.845 0 40 JDAB O=C(COC(=O)c1ccccc1O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10530495 LBGPPTBCYBCXOI-UHFFFAOYSA-N 454.888 1.862 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12934018 RYAMFLXQTVYPNJ-HSZRJFAPSA-N 456.612 1.525 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N(C)C4(CCCCC4)C3=O)CC2)cc1 13058840 SZNMNTAFQBHIMD-UHFFFAOYSA-N 462.572 1.750 0 40 JDAB COc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 14135879 KSEONPXBFJNDRS-HKUYNNGSSA-N 499.655 1.203 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)C1=O 15517414 GPQCWFHIVHHYSX-QHCPKHFHSA-N 450.451 1.713 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3cccs3)CC2)C1=O 22804951 AMHZIWZSORCQAT-HSZRJFAPSA-N 455.584 1.840 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(CCc4cccs4)C3=O)CC2)cc1 23839894 GDCMLBXPWHWHSI-UHFFFAOYSA-N 492.579 1.054 0 40 JDAB O=C(c1cc(N2CCOCC2)ccn1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 23995542 ZMPZMPTWUYKRLA-UHFFFAOYSA-N 456.977 1.780 0 40 JDAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)Nc1sccc1C(N)=O 24214952 DCLJGMDWHKVZOJ-LJQANCHMSA-N 452.540 1.761 0 40 JDAB COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1OC 31772998 CDEXLAQQPGPRTG-MRXNPFEDSA-N 475.566 1.465 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O 35269270 YKOLTLUWYRPEKX-SKELBMGJSA-N 497.577 1.103 0 40 JDAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 36384688 UVIRPCKUADLTSD-BPNKPRMTSA-N 495.667 1.563 0 40 JDAB Cn1c(=O)c2nc(Br)n(CCCCCn3nnc(-c4ccccc4)n3)c2n(C)c1=O 62626066 ZSSBFZSQXKHOKD-UHFFFAOYSA-N 473.335 1.720 0 40 JDAB O=S(=O)(NCC1CCN(c2ncccn2)CC1)c1ccc(N2CCCCS2(=O)=O)cc1 77200888 LLQORRPUVJQFLG-UHFFFAOYSA-N 465.601 1.602 0 40 JDAB COC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(C(=O)OC)c4)C(=O)[C@H]32)cc1 102829207 VJNUXPCOCIULBU-MSOLQXFVSA-N 465.422 1.192 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@H](C)C4)nc(=O)c32)cc(C(=O)OC)c1 139084973 MJGDYCMWHKAJIQ-BLLLJJGKSA-N 497.508 1.644 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222613600 KFJIBQVGJQWPHY-AWEZNQCLSA-N 465.503 1.484 0 40 JDAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 222711942 OYLBQCOVYZXIRZ-UHFFFAOYSA-N 462.524 1.831 0 40 JDAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224833689 VAFFFUDAMVNUNA-UHFFFAOYSA-N 499.636 1.689 0 40 JDAB CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)[C@@H](O)[C@H]1O 257204537 AVBLZGLTLHRMSZ-GJJHYRHESA-N 498.540 1.054 0 40 JDAB CCN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](/C=C\COc3ccccc3C1)C2 514287654 WENKLHMJNMAVBC-BQNLEMKZSA-N 468.598 1.613 0 40 JDAB O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)Nc4cccc(N5CCCC5=O)c4)CC3)cc2N1 520194729 CFPBBNMBYVGPAD-UHFFFAOYSA-N 499.549 1.683 0 40 JDAB N=C(NCCC[C@H](NC(=O)OCC1c2ccccc2Cc2ccccc21)C(=O)O)N[N+](=O)[O-] 584577856 VKPQAXAQSVPVES-IBGZPJMESA-N 455.471 1.988 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)Nc4ccc(F)cc4)[C@@H](O)[C@H]3O2)cc1 604381845 RKUQAOQATYXRJI-XCWFNORRSA-N 473.501 1.948 0 40 JDAB biogenic,in-vitro NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1 2024057 UYQXEQGWORQSIF-UHFFFAOYSA-N 482.565 1.217 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)c(=O)n(C)c1=O 3372861 ARNOYXODNFIFHF-UHFFFAOYSA-N 450.662 1.431 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6195158 UUSUDYWXCVTUDS-UHFFFAOYSA-N 488.518 1.659 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)c1 9284794 BWKIRRDBHBEPIL-UHFFFAOYSA-N 461.496 1.704 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 9349189 NBCDPNOXDNYKPN-UHFFFAOYSA-N 471.988 1.744 0 40 JDAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccccc2CN2CCCC2)c1 9514559 UFVOODIZVZGHBT-UHFFFAOYSA-N 458.584 1.696 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 9764132 WYFWSIWLRMWIKN-HSZRJFAPSA-N 471.579 1.996 0 40 JDAB COc1ccc(Cn2nnnc2SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 9952430 OQDJUCLFVVAOJY-QGZVFWFLSA-N 465.601 1.780 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3N(C)S(C)(=O)=O)CC2)cc1 10288257 BXOIJKFHYYDEHV-UHFFFAOYSA-N 451.570 1.538 0 40 JDAB Cc1cc(NC(=O)CSc2nnnn2-c2c(C)cccc2C)n([C@H]2CCS(=O)(=O)C2)n1 10685596 NJMDPRJMAUFBIX-HNNXBMFYSA-N 461.573 1.874 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1 10796574 ZKIUWJGRDPKWGR-UHFFFAOYSA-N 486.502 1.521 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCc2c(C)nc3c(C(N)=O)ncn3c2C)c1 10814400 AWZYGRFRPWZMDB-UHFFFAOYSA-N 488.570 1.752 0 40 JDAB COc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 12618946 LFRHSYFKCCMHRK-UHFFFAOYSA-N 462.524 1.498 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)OCCN3C(=O)c4ccccc4S3(=O)=O)CC2=O)c(OC)c1 12939055 LZOKGTCEQYJALA-AWEZNQCLSA-N 474.491 1.445 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC 13000881 BDFRMLMDDFZRDX-UHFFFAOYSA-N 483.568 1.357 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2nn(C)c(=O)c3ccccc23)c(=O)[nH]c1=O 13042473 STZLYDRBUGHDMU-UHFFFAOYSA-N 454.531 1.859 0 40 JDAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13500558 FBICJDLBOKFUCZ-OAQYLSRUSA-N 456.547 1.968 0 40 JDAB O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 13503354 GJLLUQXFVPBAFU-GOSISDBHSA-N 479.986 1.942 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)NC(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)CC1 13608741 DSGOBGLFSDMKPM-AWEZNQCLSA-N 471.510 1.670 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1C 13690106 QUQCNWOVQYLEIG-ZDUSSCGKSA-N 452.510 1.895 0 40 JDAB COc1ccc(/C=C/C(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1OC 14164568 PRAOCRCIFZALBK-CRWWQRIJSA-N 492.576 1.783 0 40 JDAB O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 14253708 KCBQLNUOGMNBIW-UHFFFAOYSA-N 473.473 1.346 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)N[C@@]23C(=O)Nc2ccc(Cl)cc23)c1 15972215 DTLASVUMNJUMTB-FIKRCHLTSA-N 458.902 1.997 0 40 JDAB Cc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013376 IMEALTSVIZXWSZ-SYSFZUQMSA-N 450.470 1.320 0 40 JDAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16021326 HORZZVNURILUKR-QLBZUPSYSA-N 450.470 1.054 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@@H]1CCOc2ccccc21 19353252 JOLLSGKOACEZEY-LJQANCHMSA-N 490.534 1.513 0 40 JDAB Cc1nnc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)s1 21805224 YOCXJXDSJUSJQO-UHFFFAOYSA-N 456.557 1.921 0 40 JDAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccccc1Br 22228885 OPGOXRQQJJTKDV-UHFFFAOYSA-N 496.383 1.767 0 40 JDAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc2c(c1)OCO2 22908954 RKRFXXQQVOLCCI-UHFFFAOYSA-N 472.567 1.914 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 23732451 LYOHLNUXQIYPPS-UHFFFAOYSA-N 478.571 1.599 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(c3cnccn3)CC2)cc1 32901810 VZCQITMZDWABDZ-GOSISDBHSA-N 465.601 1.234 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN([C@H](C)C(=O)NC3CC3)CC2)ccc1C 40024823 LXSRNRFEOCRVAA-RTBURBONSA-N 493.674 1.637 0 40 JDAB Cc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1 62006705 JRNVVCSBZHEMIM-UHFFFAOYSA-N 470.526 1.872 0 40 JDAB CCOCCN(C[C@H](C)C(=O)OC)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 62620773 VHWDYMZHIGUQHN-ZDUSSCGKSA-N 479.393 1.987 0 40 JDAB CCOc1ccc([C@]2(C)NC(=O)N(CN3CCN(CC(=O)N4CCCCCC4)CC3)C2=O)cc1 95963368 BAPCVEVIJFEFTR-VWLOTQADSA-N 471.602 1.830 0 40 JDAB O=c1cc(CO)oc(C(c2cc(Cl)c3c(c2)OCO3)c2oc(CO)cc(=O)c2O)c1O 96113856 PAZAKRHAZNYQHO-UHFFFAOYSA-N 450.783 1.551 0 40 JDAB biogenic CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@H]1c1ccco1 102220302 UIWFIOMCYHCNDT-KSMMKXTCSA-N 471.466 1.335 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C(=O)Nc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)cc1OC 102467787 WYISRJMNIVUPAM-KRWDZBQOSA-N 478.505 1.355 0 40 JDAB COc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 169641927 MBYNLAGQJUZLMD-WHZJULEDSA-N 454.428 1.157 0 40 JDAB biogenic O=S(=O)(c1ccc2nc(O)nc(O)c2c1)N1CCN(C[C@H](O)COC2CCCCC2)CC1 257336935 YQRILRDVASIURB-HNNXBMFYSA-N 466.560 1.058 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@H](C)[C@@H]24)CC1 257361290 XOYYBFLPFJVFEL-BUPOKLGOSA-N 483.521 1.381 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)c1 408660102 UPKSENZFRZPHPF-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N=c2cc(C)n3[nH]c(C(F)(F)F)nc3n2)C1 648493956 BBDGHJBOJPBQBF-GFCCVEGCSA-N 487.464 1.518 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(Cc1cncn1C)CC2 1549167119 LXRWXOYROZRPKX-JOCHJYFZSA-N 451.571 1.918 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(Cc1cncn1C)C2 1549168419 WHWWBDKOCFWJGW-QFIPXVFZSA-N 450.587 1.397 0 40 JDAB Cc1noc(C)c1C(=O)N1CCN2CC(=O)Nc3cc(-c4ncnn4C)ccc3OC[C@H]2C1 1772594489 FQXBJCLOAXAEEN-MRXNPFEDSA-N 451.487 1.244 0 40 JDAB O=C(CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O)NC[C@@]1(O)CCCN(c2ccc(F)cn2)C1 2037880134 FSXLEKPKSWOJCQ-GOTSBHOMSA-N 473.480 1.322 0 40 JDAB Cc1c(NC(=O)[C@H](C)OC(=O)CN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C 3259741 KTGRPHOMFRJKSX-HNNXBMFYSA-N 462.462 1.651 0 40 JDAB CSC[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O 8918185 CXJQXYAAMSVVIP-OALUTQOASA-N 499.655 1.469 0 40 JDAB biogenic CCN(C(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 9491582 VZGVFILKUBADDK-INIZCTEOSA-N 498.579 1.277 0 40 JDAB Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccccc1NC(=O)Cc1ccccc1)c(=O)n2C 9715256 FEMJRHNEHANWHL-UHFFFAOYSA-N 475.505 1.862 0 40 JDAB O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1 9797518 OBFAQCDUBYIGMF-INIZCTEOSA-N 494.620 1.195 0 40 JDAB CC/C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)=C1/C(=O)NC(=S)N(CCOC)C1=O 9963840 BODDSVWIDGCFQV-WUKNDPDISA-N 466.585 1.437 0 40 JDAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)CCN5C(=O)c6ccccc6C5=O)CC4)ncnc32)cc1 12310236 KVVJAIFNULXLON-UHFFFAOYSA-N 496.531 1.854 0 40 JDAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)c1ccc(S(C)(=O)=O)cc1 12590535 RINMAGUFOVXYAY-MRXNPFEDSA-N 495.623 1.668 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 12802658 LHSDTWIHVZHMJN-UHFFFAOYSA-N 487.534 1.774 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nc(=O)[nH]c(C)c2C(=O)OC)ccc1C 12892977 RYOQTHHKDDDSJT-UHFFFAOYSA-N 482.584 1.935 0 40 JDAB CCCCN(C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13039307 QBHLFLRLLNKOHE-UHFFFAOYSA-N 476.578 1.409 0 40 JDAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13500559 FBICJDLBOKFUCZ-NRFANRHFSA-N 456.547 1.968 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 18149383 LMXBARVZFAFRCL-GOSISDBHSA-N 458.584 1.842 0 40 JDAB Cc1nnc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)s1 20416359 UPWMJYFASYCDDS-UHFFFAOYSA-N 471.565 1.811 0 40 JDAB CN(CC(=O)NC1CCN(C(=O)c2ccoc2)CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2 22900929 RHCWNYWDKIDYFF-UHFFFAOYSA-N 477.539 1.482 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCOCC2)nc1 24528119 IZXBBLWGCVTGFB-UHFFFAOYSA-N 490.582 1.979 0 40 JDAB O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 25064716 ZLMOIMPPGZJNSZ-SFHVURJKSA-N 478.596 1.790 0 40 JDAB O=C(NCCN1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1)c1ccsc1 42383098 LYFMKAMFSQSPIA-UHFFFAOYSA-N 454.552 1.699 0 40 JDAB Cc1ccc(C)c2sc(OC3CCN(C(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)CC3)nc12 49442648 NLOJKLXJBBIAOK-UHFFFAOYSA-N 482.566 1.730 0 40 JDAB Cc1nc2n(c(=O)c1C)[C@H](CC(=O)NCCn1nc(C3CC3)n(-c3ccccc3)c1=O)CS2 77198011 RBYXAKWMTNRQDT-GOSISDBHSA-N 466.567 1.938 0 40 JDAB O=CN[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 77292820 VHMVURRYXKQJID-QMMMGPOBSA-N 460.993 1.343 0 40 JDAB in-vitro CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222802988 WLTBDHIDJBJTMV-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB COc1ccc(OC)c(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 224714627 IFUICISXVRIRPA-UHFFFAOYSA-N 477.583 1.618 0 40 JDAB Cc1ccc2nc(COCC(=O)N3CC[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)[nH]c2c1 257308789 TYCDVVCJGRIVGE-OPAMFIHVSA-N 450.503 1.334 0 40 JDAB Cc1sc2ncnc(NCCC(=O)N3CCOC[C@@]4(Cc5c(N)nc(N)nc5O4)C3)c2c1C 257333684 YCPPDTGGQPZULP-OAQYLSRUSA-N 470.559 1.297 0 40 JDAB N=c1ccn([C@@H]2C[C@@H]3O[Sn](c4ccccc4)(c4ccccc4)OC[C@H]3O2)c(O)n1 263608036 SRQXVBQFNVDTGW-QEEOHVHTSA-N 498.127 1.028 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 408604287 LTBRBEBZVKBDTN-UHFFFAOYSA-N 467.569 1.916 0 40 JDAB Cn1ccnc1CN1CCN2C(=O)c3ccccc3OCC[C@@H]3CCC[C@@H](CNC(=O)[C@@H]2C1)O3 514287682 XZEAXOJXYOGKOT-ZJOUEHCJSA-N 467.570 1.583 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 575424787 MWVZVRVAXFTBPY-QGZVFWFLSA-N 481.552 1.371 0 40 JDAB CS(=O)(=O)CCC(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555752 GTKUSRCMXZRJMF-OFNKIYASSA-N 457.552 1.240 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1cccs1 2058548 HOLYTRDABGWFDI-VZCCSQPZSA-N 479.539 1.733 0 40 JDAB COC(=O)c1cc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc(C(=O)OC)c1 3279484 PXBLZNVWUFNWBB-UHFFFAOYSA-N 479.445 1.711 0 40 JDAB Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(=O)n(-c2ccccc2)n1C 3412490 KYJAUAADIVMOSW-VWLOTQADSA-N 491.504 1.661 0 40 JDAB CN(C)CCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6198508 UHDFMPQYQOZWFE-UHFFFAOYSA-N 461.632 1.879 0 40 JDAB COc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)C2=O)cc1 8825919 XBSHGEJWEVIDHZ-XMMPIXPASA-N 497.617 1.860 0 40 JDAB Cn1c(=O)c2c(nc(SCc3nnn[nH]3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O 9410852 VSVOVXDGONVHOZ-UHFFFAOYSA-N 452.422 1.306 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)o2)cc1 9518677 IRHZWLTVSLIPJT-UHFFFAOYSA-N 489.579 1.658 0 40 JDAB O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccccn2)CC1 9529903 AUOGUUWZTRHINU-ZWKOTPCHSA-N 457.581 1.724 0 40 JDAB NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)C1 9596572 KNPOEZZZZBXPJV-INIZCTEOSA-N 459.524 1.986 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 9828913 ZLLWNAWRXRIJKY-QFIPXVFZSA-N 487.576 1.237 0 40 JDAB CC(C)CN(C(=O)CSc1nc2ncccn2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10219839 MYZZRCSYMDOYDB-UHFFFAOYSA-N 480.554 1.386 0 40 JDAB CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 10333943 SEWYGCILYZPLQP-UHFFFAOYSA-N 466.585 1.944 0 40 JDAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)on1 11000302 QYXUFYUWHZKCOF-ZNMIVQPWSA-N 451.501 1.965 0 40 JDAB CCn1c(=O)c(C(=O)CSc2ncnc3c2cnn3C)c(N)n(Cc2ccccc2)c1=O 11684016 JHLRMMLOZZHCSF-UHFFFAOYSA-N 451.512 1.312 0 40 JDAB O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080753 OSENDEZVLDDKQK-SFHVURJKSA-N 451.932 1.162 0 40 JDAB C[C@@H](OC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12851782 JENFQUMHTHTIQI-WBVHZDCISA-N 459.524 1.295 0 40 JDAB Cc1noc(-c2ccc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)n1 12921989 YSBRWDGAAPUPSD-UHFFFAOYSA-N 488.497 1.874 0 40 JDAB O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 13503201 LBSLHWZWJMYQNL-LJQANCHMSA-N 479.986 1.942 0 40 JDAB COCCNC(=O)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13508751 AONDPMQXNLZFQV-AUSIDOKSSA-N 451.527 1.943 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)nc1 14157720 ZSKNFVOWBYVEQM-UHFFFAOYSA-N 456.572 1.671 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1 15925244 NIJYYZJLXHDSDZ-UHFFFAOYSA-N 497.664 1.990 0 40 JDAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 18084233 XLYFNFUVNSZBCC-UHFFFAOYSA-N 480.340 1.890 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O 18414807 MJEYPNPIYJYWBZ-QFIPXVFZSA-N 474.514 1.126 0 40 JDAB CN1CCN(NCCN2CCC[C@H](OC(=O)C(O)(c3ccccc3)c3ccccc3)C2)CC1 19171316 KXDJEJRMTFYUQC-DEOSSOPVSA-N 452.599 1.682 0 40 JDAB CCOc1ccc(N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 28840303 LKYKBOLXMKXBPR-MRXNPFEDSA-N 491.566 1.952 0 40 JDAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 32885659 IVKBQRMTWJAHER-LJQANCHMSA-N 472.007 1.760 0 40 JDAB O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(F)ccc3Br)c2)CCN1 32915625 OVNBLDLPNULPGW-UHFFFAOYSA-N 456.293 1.961 0 40 JDAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 32983144 PPWCOHFZWMDFEL-HNNXBMFYSA-N 473.555 1.217 0 40 JDAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O 35380031 MKQUIBQTCWASHW-OAQYLSRUSA-N 481.475 1.509 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 35380419 VHGXLWWCJVTRPD-UHFFFAOYSA-N 490.557 1.480 0 40 JDAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1)NC1CC1 35388320 UPWHNFRYAWXKTL-UHFFFAOYSA-N 482.606 1.470 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1OC 36396580 WLUDQBDNIFNHHG-UHFFFAOYSA-N 478.523 1.402 0 40 JDAB CCOc1ccccc1-n1ccn(CC(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c1=O 67256561 MARUXPJDYJGMHH-UHFFFAOYSA-N 464.522 1.755 0 40 JDAB COc1ccc(-c2noc(CCCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3N3CCCCC3)n2)cc1 71892635 JXXLGEAWIAFMJL-RTBURBONSA-N 462.572 1.836 0 40 JDAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H](C)C(=O)NCCN3CCOCC3)CC2)cc1 209156666 FUAZFSVPEHAFRL-MWXLCCTBSA-N 494.658 1.033 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2ncn[nH]2)CC1 222593216 UDQPPISBSGEBEA-UHFFFAOYSA-N 459.981 1.776 0 40 JDAB CN(C)S(=O)(=O)c1ccc(F)c(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c1 257200209 ACKFWWAMYYKBGA-UHFFFAOYSA-N 465.322 1.957 0 40 JDAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1 408672693 ZLGHDQJAEPQNAO-SNDHGLFQSA-N 471.469 2.357 0 40 JDAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccnnc2)CCO1)N1CCOCC1 585284808 JHKKGLXYYLYURT-QFIPXVFZSA-N 460.918 1.669 0 40 JDAB COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cnc4cc(OC)c(OC)cc43)[C@H]2O)cc1 952844792 JGUMISRBNINRAC-CSEOROSGSA-N 470.482 1.910 0 40 JDAB biogenic,in-vitro Cc1ccc2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 2161221 PFGHGTKBDRJXQS-KAMWDBRHSA-N 477.473 1.509 0 40 JDAB biogenic OC[C@@H]1O[C@H](Oc2c(Br)cc(Br)cc2Br)[C@H](O)[C@H](O)[C@@H]1O 4743654 OLINLHROZJEXTO-PORUNHMFSA-N 492.942 1.153 0 40 JDAB CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2 5274040 BXFOFFBJRFZBQZ-GGIVIYRDSA-N 466.527 1.693 0 40 JDAB in-man COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 8755272 HKZHPADEXXYAKW-QFIPXVFZSA-N 474.539 1.660 0 40 JDAB CCOc1ccccc1C(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC(=O)OC)c1=O 8825904 LRROSHXHDSJWBI-UHFFFAOYSA-N 495.488 1.252 0 40 JDAB CC(C)OC[C@@H](O)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 9089495 NXZBCYQKUGYPHF-IBGZPJMESA-N 455.559 1.668 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)C[C@H](C)O1 9317815 QLHKTHAKNMTLCX-HOTGVXAUSA-N 481.596 1.104 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577274 XHHFGNUKINTHQR-SFHVURJKSA-N 487.912 1.788 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 9764187 YMZYHQBUYFZIKC-NRFANRHFSA-N 477.970 1.951 0 40 JDAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CN1Cc1ccco1 9820777 SURQYAQNSBTZHU-QGZVFWFLSA-N 489.550 1.323 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(C(=O)COc5cccc(OC)c5)CC4)ncnc32)cc1 9850273 HMVRNRCTTITPKB-UHFFFAOYSA-N 475.509 1.955 0 40 JDAB O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1ccc2nc(N3CCOCC3)sc2c1 9910775 OCEBOGSNFJKVSE-UHFFFAOYSA-N 457.537 1.810 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)cc1 10288120 VZKKEJCXXBLSNW-SFHVURJKSA-N 495.623 1.691 0 40 JDAB COC(=O)C1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1 10790469 VVMOPIGHOYJILM-UHFFFAOYSA-N 474.535 1.734 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)N1CC(=O)Nc2ccccc21 11279613 XYJWHBRCZIBLLB-HZPDHXFCSA-N 496.545 1.765 0 40 JDAB O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12676652 BHBKCEKMMCUBOD-UHFFFAOYSA-N 462.919 1.653 0 40 JDAB NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1 12880574 VOSPAVAQOKSPTD-PMACEKPBSA-N 456.543 1.503 0 40 JDAB biogenic C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 13112671 LDVDMNYOVNXSLQ-LLVKDONJSA-N 491.323 1.627 0 40 JDAB Cc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503140 MZVWMKMGAJOFDH-SFHVURJKSA-N 463.531 1.741 0 40 JDAB Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc3ccccc3c2)cc(=O)n(C)c1=O 13592805 UPQUKIXCTXGPBZ-QHCPKHFHSA-N 470.529 1.895 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 13640087 WAWUOFJTVKKBIH-LEWJYISDSA-N 467.526 1.714 0 40 JDAB Cn1c(=O)n(CCC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c2ccccc21 14322658 BHSFAYVGADPZGH-UHFFFAOYSA-N 472.567 1.209 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)cc2)CC1 16044995 CQHGDMVPONFQQL-VQTJNVASSA-N 484.640 1.916 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 18356535 AHYUNHWFWJNKIH-QWHCGFSZSA-N 452.460 1.469 0 40 JDAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)C1=O 19796711 YDISODZWHPHYJS-KRWDZBQOSA-N 463.581 1.506 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1cc(F)ccc1OC 20031266 YBGAPCADEGGZPZ-UHFFFAOYSA-N 487.575 1.412 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22928718 ONGFRRSNSKWQEA-XMMPIXPASA-N 465.510 1.031 0 40 JDAB CC(C)NC(=O)Cn1nc2n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC(C)C)cc3n2c1=O 23126210 CHRABHSPWXLMDT-UHFFFAOYSA-N 476.537 1.522 0 40 JDAB Cc1ccc(N2C(=O)C[C@H](N3CCN([C@H]4CC(=O)N(c5ccc(C)cc5)C4=O)CC3)C2=O)cc1 23478220 KFZXBWGICVSWQX-VXKWHMMOSA-N 460.534 1.885 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 30947491 OWIUYLCGMKCSFK-IBGZPJMESA-N 465.553 1.053 0 40 JDAB CC(=O)Nc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 31773020 ZHGGEWGFSBSNQC-SFHVURJKSA-N 472.566 1.407 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)ccc1C 40024821 LXSRNRFEOCRVAA-RBUKOAKNSA-N 493.674 1.637 0 40 JDAB CCCCNC(=O)[C@@H]1CC[C@H](C)N(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)C1 48309439 NIMWBJHILMMTJJ-GOEBONIOSA-N 454.545 1.965 0 40 JDAB CC(C)CN1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 65512206 XAAFAQFHFABZGJ-GOSISDBHSA-N 459.012 1.713 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2cc(O)ccc24)cc1 107425875 VNUCRUYLVNNXTM-BFYDXBDKSA-N 451.460 1.230 0 40 JDAB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1NS(C)(=O)=O 224226278 TZQFXDPMRFNBOG-UHFFFAOYSA-N 455.558 1.426 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1OC 225176094 GWCKWANZLADYJB-INIZCTEOSA-N 491.566 1.872 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1C 226044899 TXNPYTXNYBNWAD-UHFFFAOYSA-N 469.585 1.027 0 40 JDAB CC(C)n1cnc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)ccc21 257331634 XTQXPACVPXYBLE-TUVUNVSASA-N 464.530 1.538 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3ccncn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257338166 YWFQNLMJEWRPST-CNDWEZDNSA-N 454.571 1.744 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cc1Cl 408597098 WJXRXLUHKGJDJK-UHFFFAOYSA-N 457.980 1.863 0 40 JDAB O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 1317939 BUAUQSRAMCNOPK-JFHUYLGKSA-N 479.279 1.401 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3340873 AECDFJMSSBUKOK-NRFANRHFSA-N 493.607 1.808 0 40 JDAB COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC 4972306 CXVSHWFUBVZVSW-KSZXBQEVSA-N 476.434 1.095 0 40 JDAB CC(C)(CC(=O)O)CC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5413915 YWPVNTVMSMYRMI-RZTYQLBFSA-N 484.509 1.826 0 40 JDAB biogenic,in-vitro CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 8443174 IZSPADOKCWJBKM-NRTGNBEESA-N 450.241 1.714 0 40 JDAB CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nc2cc(S(N)(=O)=O)ccc21 8725602 HLYFKDNNAACAJK-ZDUSSCGKSA-N 462.553 1.752 0 40 JDAB Cc1ccc(S(=O)(=O)CCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 9254553 HGRLEZYUKQMWLA-UHFFFAOYSA-N 456.524 1.302 0 40 JDAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(=O)NCc1ccccc1 9283649 QZNVNOIYZNAKEG-UHFFFAOYSA-N 487.456 1.943 0 40 JDAB O=C(OCc1cc(=O)n2ccsc2n1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9284214 VHPNGGXBJQNMQB-UHFFFAOYSA-N 491.547 1.671 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)C2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1 9834850 GYUPLQOTMBAZDA-NRFANRHFSA-N 476.643 1.231 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12140193 ZESCQKNXMSBBKQ-HXUWFJFHSA-N 461.540 1.173 0 40 JDAB CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 12411514 FYPKLJZUFDBZSY-RVMXKSSSSA-N 474.561 1.890 0 40 JDAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)no1 12848097 BKHZOUVVJWALIJ-QLFBSQMISA-N 451.501 1.965 0 40 JDAB Cc1cc(C)c2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15969286 LBZLJRWYPPFZMI-WYMULPSZSA-N 490.516 1.218 0 40 JDAB biogenic COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCCc2ccccc2)cc1 16954984 FMCSWIPDIXVDIQ-UHFFFAOYSA-N 492.561 1.694 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1C 20802882 YXUFDHCMFBPEGQ-HSZRJFAPSA-N 463.582 1.781 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O 23701590 SNZPQELDGKLWFT-VWLOTQADSA-N 469.586 1.990 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CN1CCCN(S(=O)(=O)c3ccc(F)cc3)CC1)C2=O 23717583 AJTMKKUJRTWEIJ-UHFFFAOYSA-N 452.552 1.980 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 23718943 JHULLQAXXOBYEB-UHFFFAOYSA-N 460.600 1.940 0 40 JDAB CCOC(=O)C1=C(CSc2nnc3n(CCCOC)c(=O)c4ccccc4n23)NC(=O)N[C@@H]1C 23907920 NLELWXNKFPNTOX-CYBMUJFWSA-N 486.554 1.691 0 40 JDAB CN(Cc1ccsc1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 35392757 HUURAACZYIYQRX-UHFFFAOYSA-N 465.597 1.874 0 40 JDAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 35392985 HDSSNOUARQHZQI-IIBYNOLFSA-N 450.495 1.344 0 40 JDAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCN(c3ncccn3)CC2)cc1 36596536 FWPJXLIAWIDFAX-WOJBJXKFSA-N 478.640 1.536 0 40 JDAB CCC(COC(=O)CCN1C[C@@H]1C)(COC(=O)CCN1C[C@@H]1C)COC(=O)CCN1C[C@H]1C 45331726 YKEGOEUSKXVSPN-GAJXHSTISA-N 467.607 1.295 0 40 JDAB in-vitro COc1ccc(S(=O)(=O)c2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2N)cc1 71772055 OVTJCIFVMUDVRK-UHFFFAOYSA-N 483.550 1.951 0 40 JDAB CCN1C[C@]2(COC)CC[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](O)[C@H]24 100765747 XTLROSDJDZHIIK-GRTORARTSA-N 479.614 1.291 0 40 JDAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCCO)c1ccccc1)S(C)(=O)=O 223468048 RKUGXERLUXUCDC-OAQYLSRUSA-N 465.547 1.286 0 40 JDAB O=C(O)CCCCCOC(=O)[C@@H](CCCNC(=O)CCCCO)NC(=O)CCCCCO 247384326 JYWUJHCIXWUHJD-GOSISDBHSA-N 460.568 1.271 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c1 408659386 SGUWQCKILFLNOF-INIZCTEOSA-N 498.492 1.337 0 40 JDAB COc1ccc(-n2ccc(CNC(=O)NCc3ccc(C(=O)N4CCNC(=O)C4)cc3)n2)cc1 516228432 PJLKEWHTPZZAQK-UHFFFAOYSA-N 462.510 1.452 0 40 JDAB Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1 643563978 PYPCWTHVJCFAFV-UHFFFAOYSA-N 471.606 1.687 0 40 JDAB CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O 4091762 YBYBJLGKQQDSSY-PMACEKPBSA-N 457.527 1.664 0 40 JDAB Cc1cc(C)c2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 8790599 LERNXAHDJSRORW-WYMULPSZSA-N 491.500 1.818 0 40 JDAB biogenic CCCn1c(N)c(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c(=O)n(C)c1=O 9180589 COSHZFBVQSJPGK-UHFFFAOYSA-N 451.479 1.201 0 40 JDAB O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NC[C@@H](O)c1ccccc1 9304427 IJPWQHNPQRXFKE-GHTZIAJQSA-N 477.558 1.583 0 40 JDAB O=C(CSc1nnnn1Cc1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9377981 OJKIIHJMRXJYGY-LFIBNONCSA-N 484.607 1.958 0 40 JDAB COc1cccc2cc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c(=O)oc12 9580452 RHPLXZHJJVORFR-UHFFFAOYSA-N 460.464 1.847 0 40 JDAB C[C@@H](NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)O)c1cccc(Cl)c1 9690922 JLAWRNWTIKMSLQ-VPZZIHKRSA-N 472.922 1.927 0 40 JDAB CCc1cccc(OC[C@H](O)Cn2c(NCCCOC(C)C)nc3c2c(=O)[nH]c(=O)n3C)c1 10385259 KTRUIJZXNHZTNY-QGZVFWFLSA-N 459.547 1.653 0 40 JDAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c(C)c1NS(C)(=O)=O 12447431 RFYAIZYZEXYCAU-UHFFFAOYSA-N 467.569 1.948 0 40 JDAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12490841 SXOWSSXFGFFVIR-ROUUACIJSA-N 478.640 1.489 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 13004285 XTQRAXOIBFVFRY-UHFFFAOYSA-N 493.607 1.747 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)[nH]c1=O 13063119 HFVZOLFBCJLBEF-UHFFFAOYSA-N 494.570 1.168 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 13098119 LLRCQSNYAIXBNG-HSZRJFAPSA-N 456.568 1.949 0 40 JDAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccnc1 13507347 IJKFAPGZHNSXJE-NRFANRHFSA-N 456.499 1.596 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2)C[C@@H](C)O1 14245413 CTHPCWURYWZPCJ-GASCZTMLSA-N 464.544 1.384 0 40 JDAB Cn1c(=O)n(C)c2cc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21 20461058 DPGBFADQFOUHPU-QGZVFWFLSA-N 450.904 1.696 0 40 JDAB O=C(CN1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1)NC1CC1 22787529 VDSOGDNIAJXQNX-UHFFFAOYSA-N 470.595 1.949 0 40 JDAB CCOC(=O)c1c(NC(=O)Cc2c(Cl)nc3n(C)c(=O)n(C)c(=O)n23)sc2c1CCCC2 28526978 OHPVUBRWVPXWJS-UHFFFAOYSA-N 479.946 1.683 0 40 JDAB CCOc1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1S(=O)(=O)N1CCCC1 32902079 UBKYTRASVWXNHZ-HNNXBMFYSA-N 459.590 1.480 0 40 JDAB O=C(CCn1ccc(=O)[nH]c1=O)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 38907667 PXDUHYRBXQNEQS-UHFFFAOYSA-N 472.549 1.669 0 40 JDAB COc1cc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc(OC)c1OC 40478104 XSOVJAPCADOZQB-UHFFFAOYSA-N 486.435 1.979 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)C1 60059841 SINYPNGHYXTJJT-KBPBESRZSA-N 452.515 1.639 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)c1 64565354 CACMUKRZGVWWMV-RTBURBONSA-N 478.421 1.976 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)C[C@@]1(CCCN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)CC1)O2 257272965 NEQXXYLEOIMTHG-QHCPKHFHSA-N 471.945 1.933 0 40 JDAB CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)c2cccc(NC(=O)CN3CCOCC3)c2)[C@H]1c1ccccc1 257290892 QETDPEHUEDNHCI-GPXNEJASSA-N 479.581 1.329 0 40 JDAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CCC(=O)N3CCNC(=O)C3(C)C)CC2)cn1 257342025 ZMTXTJDXIZQLDN-NRFANRHFSA-N 498.628 1.536 0 40 JDAB C[C@@H](C(=O)O)[C@H](CCCCCCCCCCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 514288120 PKEIANRJWPKSML-WIXROGRQSA-N 478.623 1.954 0 40 JDAB biogenic,in-vitro CN(C)CC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C 643559935 UNNVACKJNNZZHP-NRFANRHFSA-N 460.619 1.877 0 40 JDAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@@H]3CS(=O)(=O)C[C@@H]3O)C(=O)[C@]12C 1547208902 CVAGWHDIFFNQHS-GPAUDHNESA-N 474.491 1.332 0 40 JDAB biogenic Cc1ccc(Cn2c(NCCc3ccc(S(N)(=O)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 8774900 HDITUNGTNPIMKU-UHFFFAOYSA-N 482.566 1.092 0 40 JDAB CCn1cc(C(=O)NCC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3 9134451 KTXNZUSWRNNNFB-UHFFFAOYSA-N 489.488 1.889 0 40 JDAB COCCN(C(=O)CNc1ccc(C)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9220906 CRGPOBMIRWVKKT-UHFFFAOYSA-N 451.527 1.875 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(OC)ccc2OC)c(=O)[nH]c1=O 9253811 RMVYWSAPYROOLW-UHFFFAOYSA-N 454.483 1.629 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CNC2=NS(=O)(=O)c3ccccc32)CC1 9336514 RPPSUCPRAXNXER-UHFFFAOYSA-N 470.507 1.331 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCCN1C(=O)c2ccccc2C1=O 9465174 QYAKTRZOIWAKIT-FQEVSTJZSA-N 488.518 1.600 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1 9806978 POHHGHOTWFDDQC-MRXNPFEDSA-N 451.570 1.385 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 9952287 FGZMEJYQAZISOU-VWLOTQADSA-N 477.521 1.518 0 40 JDAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc32)C[C@H](C)O1 10460824 JQJJKGOMUZUBIV-CADBVGFASA-N 491.610 1.687 0 40 JDAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12754490 BYTKGDFSGDFTFX-QGZVFWFLSA-N 470.555 1.776 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C 14110559 VXJWZEHWIOEDOF-GJZGRUSLSA-N 466.585 1.183 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(c2ccccn2)CC1 14123318 RYRPUFINBIWNOT-LJQANCHMSA-N 460.604 1.035 0 40 JDAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)c2)CC1 14168049 NCISRJXCRXAXSO-UHFFFAOYSA-N 456.568 1.680 0 40 JDAB COCCCN(C(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14620453 DDSAJJORDLLPEQ-GOSISDBHSA-N 485.585 1.814 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)n(C)c1=O 16056239 FSQNRNNUOLUPQW-UHFFFAOYSA-N 455.478 1.925 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nnc([C@@H]2COc3ccccc3O2)n1C)[C@@H]1CCS(=O)(=O)C1 21669882 XGCRAUXYAPHTGW-VBQJREDUSA-N 466.585 1.844 0 40 JDAB COCCN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23004421 GMRHHZVHBNHHFB-UHFFFAOYSA-N 491.549 1.671 0 40 JDAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2)c1nnc2n1CCCCC2 29893712 MWIDLFLNTOHPIJ-HNNXBMFYSA-N 463.560 1.664 0 40 JDAB COCCn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 57640556 HQXIRWGKSIMRQW-QGZVFWFLSA-N 456.503 1.113 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(C)cc(=O)oc2c1C)C(=O)NC(C)C 208174251 ZKZIHEXWGKVZLR-RCDICMHDSA-N 459.543 1.960 0 40 JDAB COc1ccc(CCN2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)CC2=O)cc1OC 583652756 VWZIXYSAXLJJSS-IVAOSVALSA-N 469.582 1.954 0 40 JDAB biogenic O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)C1 585290782 FOTHEKKELLVFRO-VWNXMTODSA-N 461.965 1.774 0 40 JDAB COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(C2)CN(S(=O)(=O)c2ccccc2)C3)cc1 604381015 BPGWYPKWTBOKSP-LJQANCHMSA-N 457.552 1.295 0 40 JDAB biogenic,in-vitro Cn1ccc(-c2nnc(SCc3nc4c5cnn(C)c5ncn4n3)n2C[C@@H]2CCCO2)n1 2803476 CTYUCPHYDFEQQS-LBPRGKRZSA-N 451.520 1.474 0 40 JDAB Cc1sc2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n(CC(C)C)c(=O)c2c1C 3542902 BNGIOVCZXJPEMV-UHFFFAOYSA-N 463.585 1.685 0 40 JDAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1 8994675 QXYVMUHKWBRZGT-LCONNIHZSA-N 460.328 1.855 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)Nc3nccs3)C2)cc1 9183942 UUDYOBGFJMRNTE-UONOGXRCSA-N 452.558 1.696 0 40 JDAB CCn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9412965 ZGZYFXISFGIRFG-UHFFFAOYSA-N 480.616 1.650 0 40 JDAB COc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1S(=O)(=O)NCc1cccnc1 9463422 SAVUHXUSIXRXJF-UHFFFAOYSA-N 476.536 1.468 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)CC(=O)Nc1cccc(F)c1 9491990 SSNCBUKOHAUGRB-UHFFFAOYSA-N 494.545 1.364 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 9764203 BXTSDGGALQTERX-QFIPXVFZSA-N 457.552 1.606 0 40 JDAB Cn1c(=O)c2c(nc(N3CCCC3)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 10386210 GCMHFLHDEZQMHW-CYBMUJFWSA-N 468.341 1.781 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c(C)cc3=O)CC2)c1 10443773 BGWSUYXQACKQEQ-UHFFFAOYSA-N 498.561 1.705 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 11906456 RUUBLFXZTIYYCQ-UHFFFAOYSA-N 452.510 1.942 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cc(OC)c2OC)n1 12498355 WILHEFAEFWFPGK-UHFFFAOYSA-N 499.567 1.539 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 12754473 AGVQVTWGFZSWCX-CYBMUJFWSA-N 474.963 1.937 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)n(CC)c(=O)c3ccccc32)cc1 12791421 ODKPFEWOSSLOEP-UHFFFAOYSA-N 458.540 1.852 0 40 JDAB CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCS(=O)(=O)C1 12905404 BPZLQHSUJXVIKK-QGZVFWFLSA-N 472.585 1.054 0 40 JDAB Cc1ccc(NC(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)cc1S(=O)(=O)N1CCCCC1 14186189 KIEYTFAISYPECN-UHFFFAOYSA-N 488.522 1.692 0 40 JDAB O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)Nc1cccc(C(F)(F)F)c1 16849742 JCINPOVXFDURCS-CYBMUJFWSA-N 455.418 1.610 0 40 JDAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CN1Cc1ccco1 19098453 MRTSOOWTSZAHIU-AWEZNQCLSA-N 475.552 1.166 0 40 JDAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1 20414497 FBVBNYPBBUIBRN-UHFFFAOYSA-N 480.033 1.537 0 40 JDAB O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20616785 BGKDZBFNLCZURF-UHFFFAOYSA-N 450.495 1.543 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 22228375 XFYRWWUZZDWIGF-UHFFFAOYSA-N 491.610 1.752 0 40 JDAB O=C(CN1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1)NC1CC1 22928384 BWBJKDASIFFORJ-SANMLTNESA-N 461.566 1.530 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 23714374 CQKYGQLHZHFXLZ-UHFFFAOYSA-N 455.558 1.513 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(N)=O)c(Br)c3)C2=O)o1 33676270 LJLBWWOJMGHSRS-QPEQYQDCSA-N 478.255 1.786 0 40 JDAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(COc2ccc(Cl)cc2)n(C2CC2)c1=S 35590927 SZVBIROHPYNPTI-UJCHZGTJSA-N 484.962 1.098 0 40 JDAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN([C@@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)O 36359848 ZMIIHOQGDXFGFR-QVKFZJNVSA-N 479.555 1.055 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1 36360702 CZXSYMAFIMJXRE-UHFFFAOYSA-N 452.964 1.590 0 40 JDAB C[C@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36384821 HYPRFXDYZFMKQS-QGZVFWFLSA-N 494.614 1.701 0 40 JDAB COCCN1CCC(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)CC1 48342955 ZSQLHYNWLPGADW-UHFFFAOYSA-N 491.658 1.908 0 40 JDAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCN(C)CC2)CC1 67337940 PRDHFSZEPPOIFP-UHFFFAOYSA-N 481.022 1.280 0 40 JDAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccnnc4)CC3)O2)c1 96036663 BDYPQXXJNIIVPS-HXUWFJFHSA-N 462.510 1.528 0 40 JDAB O=C(CN1CCOCC1)N1CCN(C(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1 102675681 RNJQCFNMBGRWFY-FBIZOPLVSA-N 454.409 1.723 0 40 JDAB CCOc1cccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 224568858 SPQXFDIOEXFQNH-UHFFFAOYSA-N 461.584 2.000 0 40 JDAB CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)[C@H]1c1ccccc1 257279675 OHRSKJAKBDRCGW-URVUXULASA-N 464.526 1.203 0 40 JDAB Cn1cccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c1=O 1565556591 WNJOPSCVGPGJQX-GJZUVCINSA-N 458.518 1.818 0 40 JDAB C[C@H](O)[C@]1(O)O[C@@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(C=C(O)[C@]4(C)[C@H]1[C@@H]23)C(C)(C)OC(=O)C5 1772591196 LCGUQPGESQHACB-YDVMEJFZSA-N 462.495 1.384 0 40 JDAB COc1ccc(CNC(=O)c2nc3c(s2)CCN(C(=O)CCS(C)(=O)=O)CC3)cc1 2055785669 YEJQUYPQDRQQES-UHFFFAOYSA-N 451.570 1.444 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NC[C@@H]1CCCO1 4325428 YFTBZGQSXULICD-FPOVZHCZSA-N 497.683 1.929 0 40 JDAB COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)CC1=O 8906988 AZKZVHBKORUEBZ-UONOGXRCSA-N 491.595 1.926 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O 8918689 DHCQXRSNJMYDIO-QFIPXVFZSA-N 473.507 1.657 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9056884 FOSCICJHLZPDFF-UUOWRZLLSA-N 499.545 1.445 0 40 JDAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 9466822 WQHQTFISPGOHBC-UHFFFAOYSA-N 488.570 1.026 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccn2)CC1 9491280 JTODRQQIOFEMNN-GOSISDBHSA-N 459.572 1.252 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 9634739 JAEMVNRCKMMSMY-UHFFFAOYSA-N 452.554 1.852 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)CC2=O)cc1 9640738 LZWBYVIPNSLATA-UGKGYDQZSA-N 498.605 1.509 0 40 JDAB O=C(Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1)Nc1ccc2c(c1)OCCO2 12638620 SASZXLOWRWVRID-UHFFFAOYSA-N 458.438 1.792 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N3CCCC3)CC2)cc1 14083426 ZESMVEDPXRBPAU-FQEVSTJZSA-N 474.583 1.733 0 40 JDAB COCCn1/c(=N\C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(S(C)(=O)=O)ccc21 16689664 SYZRYGYGWMNMKA-FMQUCBEESA-N 468.578 1.897 0 40 JDAB CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20518233 PCOQEQSJMJJEIL-MASGSYHESA-N 464.497 1.969 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc(C(=O)OC)c1 22609977 AJSGTEOZAOCUKB-OAHLLOKOSA-N 483.481 1.398 0 40 JDAB NC(=O)CCc1nnc(SCCC(=O)NC(=O)NCc2ccccc2)n1Cc1ccco1 23008200 XHSFLNOIRZBUHV-UHFFFAOYSA-N 456.528 1.846 0 40 JDAB COc1ccc(-c2noc(CCCC(=O)N3CCN(S(=O)(=O)c4cccnc4)CC3)n2)cc1 25148344 BTJBTUPQTZNUBF-UHFFFAOYSA-N 471.539 1.996 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S 104195370 UULCACGJHWSRRB-MMXRJIGESA-N 470.551 1.495 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1F 216462837 IGBLKGUANPRKFX-UHFFFAOYSA-N 479.515 1.821 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCN(Cc2ccccc2)CC1 224933537 UCNMKBRMUBZADB-UHFFFAOYSA-N 487.622 1.993 0 40 JDAB O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc2nc(N3CCOCC3)sc2c1 245237651 PFQYAZPEDSYNHY-WDYCEAGBSA-N 493.611 1.479 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)C(C)C)cc(C(=O)OC)c1 250707141 YTTKBVQXEQZCFF-GUDVDZBRSA-N 473.526 1.883 0 40 JDAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccc(N2CCOCC2)c1C 257282700 OUXBGLLWVQKAHU-DEOSSOPVSA-N 450.583 1.947 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 408657255 OPIAGHBFAMKPIH-QGZVFWFLSA-N 453.451 1.457 0 40 JDAB CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 514288312 REDDESGUVVWTMB-PIVLJJMJSA-N 486.602 1.516 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccccc2C)cc1 4410761 FYANNMRFPSTTNG-LJQANCHMSA-N 475.567 1.610 0 40 JDAB COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1 6973590 UNJNHSHSFMECLN-UHFFFAOYSA-N 457.487 1.935 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3cccc(F)c3)nc2n(C)c1=O 8599069 WPNGBAUMKLPXMJ-AWEZNQCLSA-N 459.503 1.221 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCO5)C3=O)ccc21 9314346 IBXDKKRWUYVQLN-XMMPIXPASA-N 499.545 1.820 0 40 JDAB O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O)NCc1cccs1 9409479 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O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 12681063 OGUASMWQNKFYQI-FQEVSTJZSA-N 467.547 1.660 0 40 JDAB COC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2ccc(Cl)cc2)s/c1=C\C(=O)C(C)(C)C 12869849 YUMLWEOFCUDRQH-SVEHBXEPSA-N 450.988 1.939 0 40 JDAB CCC(CC)[C@H](CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCOCC1 12997269 XUKXBRBVUBKEBS-NRFANRHFSA-N 473.661 1.886 0 40 JDAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)N1CCOCC1 14112777 IHTJKQNCLPWZKW-OFVILXPXSA-N 486.638 1.571 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 16188041 JKJBJSNSGJTYDX-UHFFFAOYSA-N 452.485 1.758 0 40 JDAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nccs2)c1 17135589 FSDDZUVKGBNNCD-UHFFFAOYSA-N 455.525 1.730 0 40 JDAB Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)c1 20638822 ZMGXYDMEGBLYAN-QFIPXVFZSA-N 467.545 1.612 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(F)cc2)cc1 22934797 UYJVKFGQOQPWRP-UHFFFAOYSA-N 478.590 1.783 0 40 JDAB 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C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)c1ccc(Br)cc1 9494197 NVVYWVJZUILGEN-SMDDNHRTSA-N 471.329 1.729 0 40 JDAB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2cccs2)CC1 9508911 ADJBDAUGXDVDQB-UHFFFAOYSA-N 464.613 1.702 0 40 JDAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9594049 SQIOXLFFXIRASB-GAJHUEQPSA-N 491.516 1.948 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@](C)(C2CCCCC2)C1=O 9671667 DITYGCBUDJLPMA-HSZRJFAPSA-N 492.598 1.845 0 40 JDAB O=C(NCCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9727504 FICMDIPUBUALGN-UHFFFAOYSA-N 488.562 1.989 0 40 JDAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)/C=C/c1ccc3c(c1)OCO3)CC2 10705439 VIWIMKJQAVNLOG-GQCTYLIASA-N 474.535 1.950 0 40 JDAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1OC 13150580 HTQQIAFMHIHJKJ-OAQYLSRUSA-N 493.568 1.512 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1 13735081 PKGDPFPFQAMABT-QGZVFWFLSA-N 492.623 1.860 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1F 14245102 LXFXAXHPXNHSJP-ZDUSSCGKSA-N 452.460 1.836 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 18160299 BJTYKMSBJUTKTO-BGYRXZFFSA-N 459.568 1.819 0 40 JDAB COc1ccc(CN2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1OC 20097910 KACMKBJTMIDDND-UHFFFAOYSA-N 483.612 1.461 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 20611499 FKNYZLPNAVUPGM-NARGUJOISA-N 482.924 1.453 0 40 JDAB biogenic O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C(=O)N1Cc1cccs1 23882008 SJQCZRKIGOOBOT-UHFFFAOYSA-N 488.591 1.492 0 40 JDAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1 24002122 YDVTYRHZLFXRPE-HKUYNNGSSA-N 453.992 1.524 0 40 JDAB O=C1Cc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)ccc2N1 24573416 SFOJGRHRPLRCON-UHFFFAOYSA-N 458.540 1.434 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3c(F)cccc3F)c2)C1 31773068 JGVYNDXSQKBUPS-CYBMUJFWSA-N 451.494 1.726 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 38772981 VGXJMUPEFBSMCC-UHFFFAOYSA-N 496.611 1.731 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CNS(=O)(=O)c3cccs3)ccc21 40081979 WQGVLKQNECLITP-UHFFFAOYSA-N 472.566 1.165 0 40 JDAB C[C@]12CN(Cc3ccccc3)C[C@H]1C(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccccc1C(=O)N2 57773918 WLEFVBNKBMDPSK-YRTUYQHASA-N 476.577 1.949 0 40 JDAB Cc1noc(-c2ccc(N3CCC[C@@H](C(=O)N4CCC(C(N)=O)(N5CCCCC5)CC4)C3)nc2)n1 90591877 LNNHOABHGGGSTQ-HXUWFJFHSA-N 481.601 1.989 0 40 JDAB COc1ccc(Cl)cc1N1C(=O)C[C@H](N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O 101312789 CLQRKKKBIYUMCF-UWJYYQICSA-N 485.924 1.965 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3ccncc3)C[C@H]21 1534613495 VFSASXKDFPNPAZ-ZDXQCDESSA-N 495.605 1.360 0 40 JDAB Cn1c(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cccc1=O 1565556369 SABNRBFXQIEJPG-QFQXNSOFSA-N 458.518 1.818 0 40 JDAB Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3322600 PTPRILYGRSXZTF-UHFFFAOYSA-N 467.931 1.967 0 40 JDAB CCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@](NC(C)=O)(C(F)(F)F)C(=O)N3)cc1OCC 3622282 KNWCTFAGPXRPIN-FQEVSTJZSA-N 484.431 1.423 0 40 JDAB CC(C)CCNC(=O)[C@H](c1ccco1)N(CCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134579 FEEQYYCMRPLQOR-FQEVSTJZSA-N 458.494 1.797 0 40 JDAB COc1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C 8685372 PYGIFTFSTRDOLX-HNNXBMFYSA-N 452.485 1.339 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc3ccccc3OC)C2)cc1 9134965 BRSHDYNZJFBMHZ-PKOBYXMFSA-N 489.594 1.926 0 40 JDAB O=C(Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O)NC[C@@H]1CCCO1 9219560 QNGVCXIGKABDOY-SFHVURJKSA-N 463.494 1.345 0 40 JDAB Cc1ccc(N2C(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C(=O)[C@@H]2C)cc1 9254396 NWYPRQOKTUWRDD-SFHVURJKSA-N 470.551 1.685 0 40 JDAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9255514 YCTGGMFKQHRFIG-UHFFFAOYSA-N 486.550 1.633 0 40 JDAB CC(=O)Nc1nc(SCC(=O)Nc2ccc(C(N)=O)cc2)[nH]c(=O)c1NC(=O)c1ccccc1 9518257 LPYNWAKTDSJJES-UHFFFAOYSA-N 480.506 1.810 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9577789 AXQBJOKJXAVGOW-JOCHJYFZSA-N 489.594 1.524 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)ccc1F 9577920 BERZXDZWQJHQJU-LJQANCHMSA-N 483.949 1.957 0 40 JDAB Cc1cc(C(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1[C@H]1CCS(=O)(=O)C1 9593446 WUKWMTYMUOPJIE-CABCVRRESA-N 486.641 1.470 0 40 JDAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(=O)NC1CCCCC1 10021401 GIKWOGYFCSUZHD-CABCVRRESA-N 459.499 1.901 0 40 JDAB COc1ccccc1NCCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 10108970 YYDSYDLMHYNJIS-UHFFFAOYSA-N 459.510 1.779 0 40 JDAB COCCCN(C(=O)CSc1nncn1C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10214390 HFBPAYPNSJZSLV-UHFFFAOYSA-N 485.570 1.255 0 40 JDAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)C(=O)NC[C@H](c1cccs1)N1CCOCC1 12490833 SXOWSSXFGFFVIR-HDICACEKSA-N 478.640 1.489 0 40 JDAB COc1ccccc1-n1nnnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12854636 YTOIBLDDVUZBRO-FQEVSTJZSA-N 496.549 1.274 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 12883026 WIIFZSHMXMVSCO-GPNHVJLWSA-N 491.500 1.818 0 40 JDAB biogenic CCOC(=O)C1=C(CSc2nnc(-n3nc(C)cc3C)n2N)NC(=O)N[C@@H]1c1ccc(OC)cc1 12922088 IBARZUUXEIZSFN-GOSISDBHSA-N 498.569 1.766 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)C1=O 14086154 LCLMSGGQHJOEAS-VWLOTQADSA-N 475.505 1.033 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2cccc3nsnc23)cc1 19076897 YKNKKZJAZUCPJJ-NSHDSACASA-N 450.498 1.549 0 40 JDAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1 20638979 IHKGHEJYMRMRFE-JOCHJYFZSA-N 467.545 1.612 0 40 JDAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 20731333 YVRSBIIDBLHHKE-DYVFJYSZSA-N 456.362 1.861 0 40 JDAB COc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n2N)c1 21621746 WXASCSMCLYJJER-UHFFFAOYSA-N 474.568 1.959 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N(C)C)nc1 22420729 PYIUFYPKZTXPHP-MRXNPFEDSA-N 466.585 1.958 0 40 JDAB O=S(=O)(CCN1CCN(CCS(=O)(=O)Oc2ccccc2)CC1)Oc1ccccc1 23777129 WVFJYVYCZJQWDS-UHFFFAOYSA-N 454.570 1.422 0 40 JDAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23990280 IYOBMSVVAWDACK-NRFANRHFSA-N 491.635 1.209 0 40 JDAB Cn1nc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1C(=O)N1CCN(Cc2ccncc2)CC1 36617900 HGBOYEFGUFDHJY-UHFFFAOYSA-N 488.596 1.126 0 40 JDAB Cc1ccc2c(c1)C(=O)N(CCC(=O)N(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C2=O 40156151 NUXZDECPWCZDBB-UHFFFAOYSA-N 472.542 1.519 0 40 JDAB O=c1c(Cl)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cnn1-c1ccc(C(F)(F)F)cn1 62728415 OWZZOAIXWDYJJI-ZDUSSCGKSA-N 477.896 1.609 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 223393691 FMWADOVJUYJZBT-UHFFFAOYSA-N 474.539 1.761 0 40 JDAB COc1ccccc1OCCNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224113240 YJHAWTOAOXCWSM-OAHLLOKOSA-N 450.513 1.816 0 40 JDAB O=C(CCc1ccc2c(c1)OCCO2)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224490631 KYSKAGRKYXGNFG-UHFFFAOYSA-N 476.551 1.607 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224550104 KECBHQGCKZVSAG-SFHVURJKSA-N 461.584 1.998 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)Nc4ccsc4)[C@@H](O)[C@H]3O2)cc1 225511865 BFZWZOOOXMMSOM-VXXGZENSSA-N 461.540 1.871 0 40 JDAB biogenic,in-vitro COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccccc21 247886393 RWDBWHJLHHTLTG-UXRROIJYSA-N 469.925 1.831 0 40 JDAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)cc1 408587926 CRTATEOGNQZNDI-UHFFFAOYSA-N 463.556 1.713 0 40 JDAB COc1ccc(CN2C(=O)N[C@H](CCC(=O)N[C@@H](CO)Cc3ccccc3)C2=O)cc1OC 504789457 JJOAUEGJUWRFAL-RTBURBONSA-N 455.511 1.624 0 40 JDAB biogenic C[C@@H](Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)C(=O)NC[C@@H]1CCS(=O)(=O)C1 506792933 AXQWSOXGPSKKMK-MNOVXSKESA-N 493.895 1.651 0 40 JDAB C/C(=C/CO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]12C 1549184517 XBWNIQFQKJRWAM-ZKCKYAIWSA-N 470.603 1.025 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 919255 BSRAICOHOJCYID-UHFFFAOYSA-N 474.491 1.617 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sccc1C(N)=O 3366618 ATULODZNMCYNAW-KXMPLOMGSA-N 486.959 1.560 0 40 JDAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 8626128 LHGWVWXUWWLKJZ-UHFFFAOYSA-N 494.591 1.235 0 40 JDAB COc1ccc(N2CCn3c2nn(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)c3=O)cc1 8849319 UPJCECUPDYFCJZ-UHFFFAOYSA-N 457.874 1.866 0 40 JDAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8868651 CYJFDYBYYPURAT-CQSZACIVSA-N 475.951 1.892 0 40 JDAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1cccs1 9284093 JRIZFQASFYOFLW-UHFFFAOYSA-N 451.526 1.724 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)NC(=O)NCc1ccccc1)c(=O)n2Cc1ccccc1 9468480 SGGZDPYNPSBDPS-UHFFFAOYSA-N 460.494 1.454 0 40 JDAB CCn1c(COC(=O)c2nn(C)c(=O)c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 9468502 HNDWTFMUJVWGFA-UHFFFAOYSA-N 469.523 1.910 0 40 JDAB CC(C)CCn1c(CN2CCC[C@@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 9731474 ISHQLNCXKDDYAM-GOSISDBHSA-N 452.559 1.678 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2nccs2)CC1 10269650 MZSCDRUNBXXGSM-UHFFFAOYSA-N 459.391 1.923 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11858358 KLYGBVBNGITHFN-UHFFFAOYSA-N 454.482 1.349 0 40 JDAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1 12391359 WYUVJFGDLUZOEO-MRXNPFEDSA-N 452.515 1.660 0 40 JDAB CSCC[C@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12974624 FEACGWFQYOTLSO-SFHVURJKSA-N 497.639 1.329 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)CC1 13058167 DESPKFSBVFZWKK-UHFFFAOYSA-N 456.568 1.502 0 40 JDAB CCOc1ccccc1C(=O)N[C@H](C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C(C)C 13101949 VJRMYWKVWSKDDA-FQEVSTJZSA-N 493.564 1.983 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 15958579 CKTMFWXZDIHQKN-OIBPMIBVSA-N 462.506 1.190 0 40 JDAB biogenic CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O 15998897 XFMFHVKAVKURQZ-FCEWJHQRSA-N 467.588 1.516 0 40 JDAB CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Br)cc1 16188254 UQBXSNCQHXSYBG-UHFFFAOYSA-N 462.347 1.356 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(N3CCC(C(=O)NCc4ccccc4)CC3)nc2)CC1 18062709 XMAJADXMMBPJLS-UHFFFAOYSA-N 457.600 1.551 0 40 JDAB Cc1cccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)c1 19819095 CJIOIMAOICWNBU-OAQYLSRUSA-N 457.552 1.865 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20031490 KOHSCCCNVZEQTN-QGZVFWFLSA-N 495.623 1.853 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1 20676618 JXUFHHUKKNJUQC-NRFANRHFSA-N 453.518 1.304 0 40 JDAB Cc1cc(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc(S(=O)(=O)N2CCC(C)CC2)c1C 20986304 ZIHMAROKTBIOIL-INIZCTEOSA-N 451.545 1.821 0 40 JDAB CC(C)(C)c1ccc(OCc2nnc(SCC(=O)N3CCN(S(C)(=O)=O)CC3)n2N)cc1 21838894 INZLENTWUATBCS-UHFFFAOYSA-N 482.632 1.064 0 40 JDAB Cc1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)n(-c2ccccc2)n1C 22788503 NREVEZQEBDLPEL-UHFFFAOYSA-N 463.538 1.969 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cc3csc(NC(=O)C4CC4)n3)CC2)c1 23056077 PUKKGGSVXQESCB-UHFFFAOYSA-N 494.595 1.584 0 40 JDAB CCOCCN1CCN(C(=O)c2cn(CCOC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 23108637 OXVICBPBKKTKKL-UHFFFAOYSA-N 453.543 1.580 0 40 JDAB CCCN(C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23121279 PDTXPTGKVJZSIG-KRWDZBQOSA-N 453.543 1.701 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nc(-c2ccccc2OC)no1 23865114 QPRPEKAEHKWMNH-UHFFFAOYSA-N 457.439 1.902 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c2)C1 31773043 LQTQPLOFCIVPKZ-INIZCTEOSA-N 473.550 1.219 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)CC2)cc1 35306393 DXLLQAFQHPMFEL-QGZVFWFLSA-N 484.578 1.959 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)ccc12 36353958 BWAZIXXSFLWCIY-QXGSTGNESA-N 454.483 1.849 0 40 JDAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)[C@H]1CO 72321513 BOBJTXBUUKMKNU-WZONZLPQSA-N 464.478 1.862 0 40 JDAB biogenic,in-vitro CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)C(=O)C2 102221782 UOXHYEUMYAKHCT-MGPUTAFESA-N 456.586 1.845 0 40 JDAB COC(=O)c1ccc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1 224264780 YWLISEGUBKADAE-UHFFFAOYSA-N 456.542 1.389 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1 225709636 MWTHJDNHBFBXGZ-UHFFFAOYSA-N 495.402 1.970 0 40 JDAB Cc1nn(C)c(C)c1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257213961 CJWCAKNTMWPBIO-RUZDIDTESA-N 473.593 1.990 0 40 JDAB Cc1cc(C)n(Cn2nc(C)c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)c2C)n1 2732406 BYEAWUJWLCZXMZ-IBGZPJMESA-N 488.618 1.900 0 40 JDAB C[C@@H]1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1 6528735 RPAIKXNGOSUNBA-OAHLLOKOSA-N 460.494 1.962 0 40 JDAB COc1cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc(OC)c1OC 8738583 BYWJAPVIMVTHFU-CQSZACIVSA-N 457.531 1.217 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1OC 10793661 COKORLDNKFWULR-LBPRGKRZSA-N 450.469 1.194 0 40 JDAB C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCC(F)(F)F 12789031 PSZXIFDPOBGRDX-WCQYABFASA-N 466.434 1.221 0 40 JDAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1 13141677 IFZQHXPEDMUBQV-UHFFFAOYSA-N 453.904 1.860 0 40 JDAB Cc1ccnn1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 13164132 BXJGCKZKBDZDHA-SFHVURJKSA-N 474.564 1.898 0 40 JDAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnnn2C[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 14128520 AZRQQZUVQDCMHZ-NVXWUHKLSA-N 496.615 1.301 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16009693 CPDZJNFKRQNLFI-DYXJYMTDSA-N 473.316 1.789 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1ccc(F)cc1 20354941 ZKZPKIBCOBSMBP-UHFFFAOYSA-N 462.529 1.929 0 40 JDAB CCNC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)ccc1OC 20452489 KWFGLUUGYGEQFC-UHFFFAOYSA-N 485.584 1.941 0 40 JDAB Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1 20638975 IHKGHEJYMRMRFE-QFIPXVFZSA-N 467.545 1.612 0 40 JDAB C[C@H](NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)c1ccc2c(c1)OCCO2 21338258 IBPFYQANGMKIGC-HUYGQZFBSA-N 459.499 1.679 0 40 JDAB COc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1Cl 22386132 KCSCPISAMWOPEL-UHFFFAOYSA-N 460.922 1.043 0 40 JDAB Cn1c(=O)c2ccccc2n2c(COC(=O)C3(CC(=O)N4CCOCC4)CCCC3)nnc12 23026575 PUQDXFUQCVKWOB-UHFFFAOYSA-N 453.499 1.434 0 40 JDAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCCC1 23078896 RYMGMIWXAVMSIN-UHFFFAOYSA-N 466.556 1.851 0 40 JDAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 23936414 NHYZCPNGRSIVGF-MRXNPFEDSA-N 476.986 1.990 0 40 JDAB COC(=O)c1ccc(OCC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c(Br)c1 31810305 LGEDXOXGQZQGNN-UHFFFAOYSA-N 469.313 1.851 0 40 JDAB Cc1ccc(-c2noc(CN3CCN(C(=O)CCn4nnc5ccccc5c4=O)CC3)n2)cc1 32889446 SLNQYMOVTUXKOE-UHFFFAOYSA-N 459.510 1.884 0 40 JDAB CS(=O)(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(NC(N)=O)cc1 32926790 WKNSGBVMVIMDHT-GOSISDBHSA-N 462.528 1.523 0 40 JDAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@]1(C)CCS(=O)(=O)C1 32971014 APLUKBVPCDUHJM-NRFANRHFSA-N 464.565 1.754 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc(=O)n(CC)c3)CC2=O)cc1 40146291 ISFJCXKPYSELOB-MRXNPFEDSA-N 460.556 1.890 0 40 JDAB CCS(=O)(=O)N(C)CCCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 40146730 PJMOEOBVDZEPSA-INIZCTEOSA-N 497.643 1.378 0 40 JDAB CCOC(=O)N1CCC(C(=O)N(C)CCN(C)C(=O)C2CCN(C(=O)OCC)CC2)CC1 40152038 GRIKLULOQUTZNR-UHFFFAOYSA-N 454.568 1.640 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 67689619 UIUJHVWCELOWAK-NRFANRHFSA-N 485.585 1.282 0 40 JDAB CC[C@H]1[C@@H](c2c(O)n(C)c(=O)n(C)c2=O)N2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O 100750996 UKLCINOAQAXOCP-VBEOMVFVSA-N 464.566 1.080 0 40 JDAB COc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1 101568847 XCUYVNNGSQRJGV-WRMBXCAGSA-N 450.488 1.537 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1OC 107902299 GFJGNEWXLQARGB-CQSZACIVSA-N 483.568 1.391 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 195530429 RLWPIYAZFZZMRN-CVYDXHPNSA-N 468.572 1.999 0 40 JDAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223537676 TXJYIDBBVSLGOS-QHCPKHFHSA-N 491.610 1.809 0 40 JDAB NS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 226050829 JOXNWMRSHLQIAR-UHFFFAOYSA-N 465.597 1.410 0 40 JDAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 408659559 STMPRSUGTUOCMM-QGZVFWFLSA-N 469.494 1.941 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N[C@H]3CCS(=O)(=O)C3)[C@H]21 604419375 GFKUWXDAFHPWSB-FPTDNZKUSA-N 499.545 1.512 0 40 JDAB C[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3302107 KEZZROQGMNCIBX-NSHDSACASA-N 450.521 1.489 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1 3418291 DOSVXIZZKMBKRV-LJQANCHMSA-N 451.570 1.236 0 40 JDAB O=C(CCNS(=O)(=O)c1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9113977 NHJPRHKBSJUSQN-UHFFFAOYSA-N 455.533 1.917 0 40 JDAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1 9156803 DXXBPATUOWUIPH-UHFFFAOYSA-N 481.586 1.438 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)NCc3ccccc3)C2)cc1 9303385 OWYNZRSVNDAGMJ-LJQANCHMSA-N 459.568 1.919 0 40 JDAB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)c1 9420386 YRXNOOPVQDUXFT-QFIPXVFZSA-N 488.422 1.928 0 40 JDAB C[C@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9509582 OGZWWIKVUFQSDD-ZDUSSCGKSA-N 481.962 1.973 0 40 JDAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 9696809 SDXQJDMJXBOCLE-UHFFFAOYSA-N 458.540 1.227 0 40 JDAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NCc1ccc2c(c1)OCO2 9843430 SOKFOTWWZJYCSP-UHFFFAOYSA-N 488.456 1.380 0 40 JDAB NC(=O)[C@@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c2ccccc2O1 10239342 QTRAAWZSNMQXQA-QRWLVFNGSA-N 480.546 1.947 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(Cc4ccncc4)CC3)CC2)cc1 12552653 ONKBLDMZAFKWLH-UHFFFAOYSA-N 499.637 1.348 0 40 JDAB C[C@@H](OC(=O)[C@@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12739722 NICAYJHTPJRHLQ-QRWLVFNGSA-N 488.518 1.359 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1 12785672 GYWZKWOIQQINSL-GOTSBHOMSA-N 451.523 1.571 0 40 JDAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1 12852097 ZJFUVJSMQMUJSA-UHFFFAOYSA-N 471.626 1.128 0 40 JDAB COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1 13150586 PZOQRVGEZYPTTA-QFIPXVFZSA-N 493.568 1.512 0 40 JDAB O=C(N[C@@H]1CN(C(=O)NC2CCCCC2)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1 15671972 BFGLVWDQNWRDTA-DNQXCXABSA-N 488.629 1.995 0 40 JDAB biogenic,in-vitro COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OC 16601280 FKVZFFVUDHXUCA-UHFFFAOYSA-N 464.540 1.706 0 40 JDAB COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1OC 18524966 LSNRXTMHQDHJQY-MRXNPFEDSA-N 494.639 1.832 0 40 JDAB CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](c1cccs1)N1[C@H]3C(=O)N(CC)C(=O)[C@@H]3[C@H](c3cccs3)N21 19171319 SVAQKVSUTSVFQJ-ONTMVUMWSA-N 470.576 1.885 0 40 JDAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 21011169 RYWKRESSNWAOEN-UHFFFAOYSA-N 473.584 1.973 0 40 JDAB COc1ccc([C@@H](CNC(=O)c2cccc(NS(C)(=O)=O)c2)N2CCOCC2)cc1OC 22703325 GPANNORBWZLCCB-LJQANCHMSA-N 463.556 1.879 0 40 JDAB O=C(c1cc(N2CCOCC2)ccn1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 23995544 KVZDKBBVFPLHGS-UHFFFAOYSA-N 470.595 1.944 0 40 JDAB C[C@@H](OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 25680238 DHTTZBJGQORNOX-SNVBAGLBSA-N 452.389 1.572 0 40 JDAB CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1ccc(C(F)(F)F)cc1 30879618 NEVADOILGRUXIQ-FUMNGEBKSA-N 453.461 1.494 0 40 JDAB biogenic,in-vitro CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cnc2c(c1)c(=O)nc(O)n2C 32894329 WJRSUVYONZMMDU-UHFFFAOYSA-N 454.874 1.976 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)C1=O 35268090 KMOSVFYQRULXRZ-HSZRJFAPSA-N 453.499 1.012 0 40 JDAB CC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)CC1 35424652 ODFYKTMOEZSXKS-FQEVSTJZSA-N 467.574 1.981 0 40 JDAB biogenic,in-vitro CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 36625513 JOQUFMNELAQSLA-OAQYLSRUSA-N 477.970 1.869 0 40 JDAB CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 58331095 BSZHBFNCIBYFJL-SFHVURJKSA-N 453.605 1.819 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1[C@H]2C(=O)N(C)C(=O)[C@@H]2CC[C@H]1C 62613790 RBBVROZVRSULQN-FCNFAXOHSA-N 493.582 1.322 0 40 JDAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 72240535 BTXTUSMMHSZBPV-JBACZVJFSA-N 475.634 1.967 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)cc1 102442302 NSNBELDHQXAFNB-MOPGFXCFSA-N 451.439 1.804 0 40 JDAB CCOC(=S)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 255975482 GYORARISFGRNMU-LEOABGAYSA-N 452.503 1.124 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)c1 408655825 MKQUTNVRRURXIV-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB COc1ccc(C(=O)N2CCN(C)CC2)cc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C 563712888 GOFMKMUYOLWSIE-UHFFFAOYSA-N 460.512 1.329 0 40 JDAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)sc(C(N)=O)c1C 3447974 FSQLRICOKLAABE-HSZRJFAPSA-N 484.534 1.750 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1 8426486 RUYOUYFVXVRRBE-OBXYEHHASA-N 452.536 1.849 0 40 JDAB Cc1ccccc1OC[C@H](O)Cn1c(N[C@H](Cc2ccccc2)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 9089527 HKGLZRDPSGOXDB-QZTJIDSGSA-N 493.520 1.279 0 40 JDAB CN(CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)C1=NS(=O)(=O)c2ccccc21 9376919 JOOXQJCONZSJPY-UHFFFAOYSA-N 494.570 1.130 0 40 JDAB O=C(NC[C@@H]1CCCO1)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9469702 BDRASTIMHYGINW-IBGZPJMESA-N 486.594 1.540 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1 9577772 GOVAJDFMKAFRQK-OAQYLSRUSA-N 489.550 1.202 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9600379 NKTDYBVYRFIZJD-FQEVSTJZSA-N 475.567 1.400 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCSc3ccccc3)CC2)cc1 9646943 LFQUZMDAQNWBBV-UHFFFAOYSA-N 484.625 1.142 0 40 JDAB COc1ccc(NC(=O)COc2cccc(NC(C)=O)c2)cc1S(=O)(=O)N1CCOCC1 10027029 LVRFHLUGMFTOEC-UHFFFAOYSA-N 463.512 1.692 0 40 JDAB COc1cccc(CNC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCCC3)c1 10255218 NPQCFJOYTAWVAH-UHFFFAOYSA-N 457.600 1.423 0 40 JDAB Cc1ccc(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 10708164 CUCJCONZFRPBCU-UHFFFAOYSA-N 473.574 1.610 0 40 JDAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 12858994 WGKNBQFKRAUGIH-UHFFFAOYSA-N 496.545 1.694 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969838 VQIGJHAAHPGWTC-GGISIDAXSA-N 460.534 1.478 0 40 JDAB biogenic CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)C1 20037525 RXRFQHNRPVAGNC-MRXNPFEDSA-N 466.585 1.944 0 40 JDAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 20459650 PONLNRGRNDAXDM-UHFFFAOYSA-N 475.552 1.991 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(-n2cccn2)cc1 21470770 GWBMGCSWMOJTTR-UHFFFAOYSA-N 454.508 1.562 0 40 JDAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1 23461484 ZIGKXXMWNHUWNK-GOSISDBHSA-N 483.598 1.572 0 40 JDAB CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)CC(=O)N1CCN(Cc2ccccc2)CC1 23761905 JBTIBDCRDYWBMC-UHFFFAOYSA-N 451.571 1.710 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)C2)cc1 26182068 LSLQYCPMHOTJQC-GOSISDBHSA-N 495.623 1.499 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)CN2C(=O)[C@@H](c3ccccc3)N(Cc3ccccc3)C2=O)CC1 32818832 BNTBBTCWMBVDDE-OAQYLSRUSA-N 470.551 1.296 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3-n3cnnn3)cc2)C[C@@H](C)O1 40135370 ISYOKYBJNRAABF-HZPDHXFCSA-N 471.543 1.511 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C1 58342266 JVRQSPWPAIOQKE-GOSISDBHSA-N 467.588 1.591 0 40 JDAB O=c1occ(CN2CCN(c3ccc(F)cc3)CC2)c(O)c1CN1CCN(c2ncccn2)CC1 79476254 ZLAPATTUFSMTDI-UHFFFAOYSA-N 480.544 1.919 0 40 JDAB C[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2N1 80338670 HUUXMQAANHUHKV-NOZJJQNGSA-N 461.422 1.634 0 40 JDAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(CCc3ccccn3)CC1)C=C2 96224185 UGYFQFOXRCEAMF-UHFFFAOYSA-N 450.539 1.841 0 40 JDAB CCN1C(=O)[C@H]2[C@@H](C1=O)N1[C@H](c3cccs3)[C@@H]3C(=O)N(CC)C(=O)[C@H]3N1[C@@H]2c1cccs1 169293239 SVAQKVSUTSVFQJ-SUMCQTLJSA-N 470.576 1.885 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1 245230195 NCQXYHKCRDLWGY-VVDZRIMGSA-N 479.508 1.878 0 40 JDAB Cc1cn([C@H]2CN(C(=O)CCCc3nc4ccccc4n3C)C[C@H](O)C[C@]2(C)O)c(O)nc1=O 257270018 MSLXQKNGIUXDGY-MTJJIEKYSA-N 469.542 1.052 0 40 JDAB CC(=O)NCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257307796 TUEBZWWMKKMBOO-JOCHJYFZSA-N 451.951 1.713 0 40 JDAB NC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 524729692 FEUJVEVSYGIURN-SYNHAJSKSA-N 477.517 1.839 0 40 JDAB biogenic CC(C)CN1CCC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1 1548890531 RVLDZJWVZKMITO-MSOLQXFVSA-N 451.589 1.200 0 40 JDAB O=C(NC[C@H](O)CO)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2 2037949469 BDQFMGXCQFBUKK-VWLOTQADSA-N 484.593 1.750 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4C[C@H]5CC[C@@H]4C5)CC3)nc21 1441600 GSRNCNYVXKLELZ-JJRVBVJISA-N 456.572 1.695 0 40 JDAB CCn1nccc1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12 2730711 QTGSGHXAKGMFDA-ABAIWWIYSA-N 466.570 1.207 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 8966004 KZAYRDBPVDXNNE-JOCHJYFZSA-N 452.423 1.336 0 40 JDAB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccccc2)CC1 9379394 QQZKVKGMHPGDQD-UHFFFAOYSA-N 474.583 1.477 0 40 JDAB O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCC[C@H](c2nnc3ccccn23)C1 12388928 CILSDHGBZBKGQV-AWEZNQCLSA-N 471.568 1.809 0 40 JDAB C[C@@H](OC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1 12637065 NDCSOKZLNBLLAZ-SMOSDQRPSA-N 455.511 1.733 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 12782701 OSUOUYZOTXCSOI-HNNXBMFYSA-N 484.600 1.130 0 40 JDAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCCC2)C1=O 12818683 YIKVCWRLEUZEBK-UHFFFAOYSA-N 457.487 1.153 0 40 JDAB Cc1nn([C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12872465 XJPMASBKQSKYFH-WBVHZDCISA-N 466.585 1.116 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)C2=O)cc1OC 12939712 NSNZQSPCIIEJGM-OAQYLSRUSA-N 461.496 1.513 0 40 JDAB Cc1cc(=O)oc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12993187 XCONIEYGDLIBHZ-OAHLLOKOSA-N 464.496 1.462 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1ccccc1OC 13692194 OYUQCLNMADMQIU-UHFFFAOYSA-N 468.553 1.681 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1OC 13692270 OBPZPPMOKJWMCW-UHFFFAOYSA-N 454.526 1.639 0 40 JDAB CSc1cccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2=O)c1 14242854 ICFKINCHUDPHPH-KBPBESRZSA-N 477.564 1.979 0 40 JDAB Cc1ccc(S(=O)(=O)NC(=O)N2CCCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 16310140 IYBPILINTHRANU-UHFFFAOYSA-N 494.595 1.808 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O 20482623 ACKCQBSYNUWGAV-UHFFFAOYSA-N 473.548 1.926 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(C(=O)OC)cc4)c(=O)c3s2)CC1 21886402 QCLWKONRFUSNQL-UHFFFAOYSA-N 456.528 1.420 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c3s2)CC1 21886412 ZKFBIXWLXYWJBS-UHFFFAOYSA-N 456.528 1.405 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(Cc4ccccc4)CC3)N2)cc1 22572366 BGKGSSNARHGMAE-OAQYLSRUSA-N 463.538 1.864 0 40 JDAB COc1ccc(Cn2nccc2NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c(OC)c1 23027110 QATOPRGWYHZSQG-UHFFFAOYSA-N 499.549 1.321 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)cc1OC 40312897 WLCYKAPRXGUVNY-UHFFFAOYSA-N 464.540 1.950 0 40 JDAB biogenic CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4ccccn4)CC3)=C2C(=O)OC)ccc1O 67285744 IQYYDIBELQMLKL-JOCHJYFZSA-N 467.526 1.789 0 40 JDAB CNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1 102850063 XJKOWAHTQXHHCE-YCRPNKLZSA-N 451.545 1.888 0 40 JDAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 104371269 OFLZBUSEFWZBIY-XDHOZWIPSA-N 459.524 1.904 0 40 JDAB CCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)cc1 108832730 RYKLYOGZKVHKGR-NJSLBKSFSA-N 452.504 1.986 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222614906 BAOVWVURVTWQBO-INIZCTEOSA-N 450.536 1.602 0 40 JDAB Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1C 224210806 JEBAGKNECARKHQ-UHFFFAOYSA-N 483.612 1.515 0 40 JDAB COc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1 225723769 WVSUUQKNZFCQMZ-UHFFFAOYSA-N 476.511 1.699 0 40 JDAB O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)cc4)C[C@@H]13)CC[C@@H]2O 253405194 RZGUICMDHWKTMD-ALJFMCDRSA-N 497.567 1.960 0 40 JDAB CCOc1cc(CN(C)C[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCOCC1 585274379 VUOLQPGLSTZSTD-AREMUKBSSA-N 485.629 1.968 0 40 JDAB CC(=O)N(C)[C@@H]1CO[C@@H]2CCN(CC3(O)CCN(c4ccc(F)cc4)CC3)C[C@@H]2C[C@@]1(C)O 585282977 LCGAECCKXUCANZ-GDKQOWJMSA-N 463.594 1.866 0 40 JDAB Cc1nc(S(=O)(=O)N2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)cn1C 1549168130 TZLIGHBSEWVAIO-NRFANRHFSA-N 485.610 1.742 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccccc1F 1891436 MMPGBVIIEGJALM-IBGZPJMESA-N 466.322 1.944 0 40 JDAB CCc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)s1 6198388 CGKJFISEBXXQSR-UHFFFAOYSA-N 489.558 1.766 0 40 JDAB COc1ccc(C(=O)OCC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1S(=O)(=O)NC1CC1 8706593 DPPLMRVIADTLMQ-UHFFFAOYSA-N 482.536 1.547 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c(=O)n(C)c1=O 8862483 SLAMMEIMDBMYME-UHFFFAOYSA-N 476.946 1.800 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 8897916 MRRWBNGSBWTDSY-SHACYNPGSA-N 464.478 1.989 0 40 JDAB O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)NC(N2CCN(c3ccccc3F)CC2)=N1 9355701 UWTQENDLZVACMF-KRWDZBQOSA-N 453.474 1.602 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1OC 9806027 JGAPZFQSKOORIV-GOSISDBHSA-N 475.567 1.332 0 40 JDAB Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)c1 9877550 XEXHJCWLLYOFGE-UHFFFAOYSA-N 452.510 1.908 0 40 JDAB CC(C)CCN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1=O 9884533 HJEGECPHPAZRKK-CYBMUJFWSA-N 478.434 1.991 0 40 JDAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)[C@@H]1CC(=O)N(c3ccccc3)C1)CC2 10705518 OFOWLWZTEQWBQY-LJQANCHMSA-N 487.578 1.561 0 40 JDAB COc1ccc(CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1OC 11905982 TXZUNRPOUUNVMW-UHFFFAOYSA-N 454.526 1.557 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)c1 12780851 JNGFBDJKROZPDE-UHFFFAOYSA-N 499.549 1.780 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)cc1 12901591 IOUXGMCRVIXNJD-QHCPKHFHSA-N 491.610 1.952 0 40 JDAB CCOC(=O)c1sc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)nc1C 12904260 JUCNEOIGDPUEPN-CQSZACIVSA-N 479.536 1.666 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC(C)(C)C)C(C)C)cc1 13503006 CYNMUCMXXLRECC-WIYYLYMNSA-N 483.631 1.920 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)nc2)CC1 14328514 QACCLQMYPCZXCU-UHFFFAOYSA-N 486.594 1.888 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2OCC)c(=O)[nH]c1=O 15934924 UORZLAAZAWZIST-UHFFFAOYSA-N 462.503 1.154 0 40 JDAB COc1ccccc1[C@@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCOCC1 19819087 AEQAPWJVNROGJE-HXUWFJFHSA-N 473.551 1.565 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 20676644 GUWFAPHKWHJNSS-NRFANRHFSA-N 483.544 1.312 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23762624 AQPNAAWTINFYNC-UHFFFAOYSA-N 487.607 1.499 0 40 JDAB 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0 40 JDAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n([C@@H]2CCS(=O)(=O)C2)n1 32736046 REPMUQSGJIILPB-MRXNPFEDSA-N 452.558 1.588 0 40 JDAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 32781180 ZWYMKWHYZFDQGB-SFHVURJKSA-N 466.991 1.586 0 40 JDAB CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)C1 32913685 AYCJPVRAHMCURY-INIZCTEOSA-N 463.647 1.341 0 40 JDAB CCOC(=O)N1CCN(C(=O)CC[C@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)CC1 36601785 IMPXPQDQEYOCSX-LJQANCHMSA-N 455.515 1.916 0 40 JDAB biogenic COc1cccc(CN(C[C@@H]2CCCO2)C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 58015206 ITXYEISSANENDI-HKUYNNGSSA-N 463.556 1.368 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 62269789 MPXCTZFLXXGJDA-SFHVURJKSA-N 481.596 1.596 0 40 JDAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1 100776633 RZCZBMXJNMINTF-UHDSXZAQSA-N 489.635 1.506 0 40 JDAB O=C1C[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OCCNC(=O)[C@H](c2ccccc2)N1 643560139 LVLPIZZBZGBLFJ-UGKGYDQZSA-N 464.522 1.210 0 40 JDAB CC(=O)N1CCN(C(=O)c2nccs2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913280 OYSXPCHNWHZOJM-VAMGGRTRSA-N 471.620 1.397 0 40 JDAB Cc1nc2ccccc2c(=O)n1NC(=S)NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 2659988 FPCWFKGFLCDDHB-GOSISDBHSA-N 463.519 1.970 0 40 JDAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccnc1Cl 3295468 UVYFDDCNDSGMLI-MEBBXXQBSA-N 462.311 1.598 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)[C@H]1COc2ccccc2O1 8685537 OAYHGDZTJCMKGN-HXUWFJFHSA-N 476.507 1.338 0 40 JDAB CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9316332 URRKMQLPTFPVJH-RYGJVYDSSA-N 480.521 1.204 0 40 JDAB biogenic Cc1ccc(N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9316799 LULIGOSIVAGPHF-MRXNPFEDSA-N 480.564 1.265 0 40 JDAB CC(C)(C)NC(=O)NC(=O)COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 9630978 WSGDLJIVAVZNSH-UHFFFAOYSA-N 485.559 1.464 0 40 JDAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc2ccccc2c1 9636781 CHHFGHQMWZQINE-JTKSJCOOSA-N 473.478 1.875 0 40 JDAB COc1ccccc1N1CCN(C(=O)COCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 9668373 UIPRJLGENBWHNS-UHFFFAOYSA-N 470.545 1.848 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1C[C@@H](C(=O)N3CCOCC3)Oc3ccccc31)OCO2 9672563 WKITWXVBHUDUOR-QFIPXVFZSA-N 467.478 1.683 0 40 JDAB COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758151 RSXLZWNOOJEMFJ-UHFFFAOYSA-N 455.540 1.854 0 40 JDAB Nc1cccc2c1C(=O)N(CN1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)C2=O 12515181 XLVBOXMTJQMZCB-UHFFFAOYSA-N 468.457 1.848 0 40 JDAB O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12548425 RVERIMPTCWDPCL-UHFFFAOYSA-N 486.506 1.528 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)c(=O)[nH]c1=O 15192188 KRXWUZZQKSUEMC-UHFFFAOYSA-N 493.499 1.640 0 40 JDAB Cc1cccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16021293 DJFORABKBRCNIF-XITLKHQFSA-N 452.898 1.444 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1ccco1 18348826 CBTGFWAHVJGSMH-KZULUSFZSA-N 467.434 1.679 0 40 JDAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1 22281603 DBTMPMMCSLEOJT-UHFFFAOYSA-N 458.496 1.310 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(Cc3ccsc3)CC2)c1 23989566 GECITQIMNYQEQF-UHFFFAOYSA-N 478.640 1.793 0 40 JDAB CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)O 33695645 XTQNFOCBPUXJCS-AIANPOQGSA-N 472.608 1.977 0 40 JDAB biogenic CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1 57607656 ASQIYVQMJVVIPL-LJQANCHMSA-N 454.531 1.876 0 40 JDAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@H]34)[C@@H]21 101273471 XNRLJPMDYCDMFV-FVHPYOEVSA-N 477.608 1.304 0 40 JDAB COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2)cc1OC 197616838 XGJBEXFKBPOVOS-UHFFFAOYSA-N 461.540 1.623 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253616933 ZNSJKSGSZMLRQF-BNFFBFCJSA-N 486.473 1.238 0 40 JDAB COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N[C@@H](CO)Cc3ccccc3)C2=O)cc1OC 504522923 QMIVCMNIAGSGAQ-WOJBJXKFSA-N 469.538 1.667 0 40 JDAB biogenic O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)C(=O)N1CCC(n2c(O)nc3ccccc32)CC1 616930137 MYTWQTUYJOCOJA-UHFFFAOYSA-N 491.548 1.945 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N(CCCO)Cc1cc2ccc(OC)cc2[nH]c1=O 6282764 FOAIELNEMSRDLN-UHFFFAOYSA-N 460.508 1.897 0 40 JDAB CCOC(=O)c1sc(NC(=O)COC(=O)CNC(=O)c2ccco2)c(C(=O)OCC)c1C 8691228 IDTFHLRXTBZPJZ-UHFFFAOYSA-N 466.468 1.915 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)C1=O 8744899 JNHDSPWMWYJHDY-JOCHJYFZSA-N 472.523 1.638 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)C1CCN(C(=O)c2ccco2)CC1 9446486 DYXLRXZRIQBYMF-QGZVFWFLSA-N 495.579 1.236 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12787886 ZJRQDKOWYFEZGZ-KRWDZBQOSA-N 496.611 1.355 0 40 JDAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N(C)CC(=O)O)CC1 12867015 XHDMZPRSSGUXHS-UZLBHIALSA-N 467.588 1.470 0 40 JDAB biogenic O=C(CN1CCN(C(=O)CCNC2=NS(=O)(=O)c3ccccc32)CC1)Nc1ccccc1Cl 13115623 UXARBTBUMSCQMD-UHFFFAOYSA-N 489.985 1.552 0 40 JDAB Cc1c(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(=O)oc2cc(O)cc(O)c12 13608230 CMWDOWPBQKTNEP-OAQYLSRUSA-N 480.473 1.566 0 40 JDAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCCC1)CS2 15316221 HCPLTINMCMLTKG-UGKGYDQZSA-N 494.639 1.700 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 15958591 FKNYZLPNAVUPGM-DOGKRZLPSA-N 482.924 1.453 0 40 JDAB biogenic COc1ccc(OC)c(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)c1 20412012 DASJISXLJJGJHL-IBGZPJMESA-N 483.477 1.563 0 40 JDAB biogenic Cc1sc2nc(CN3CCN(CC(=O)Nc4sccc4C(N)=O)CC3)[nH]c(=O)c2c1C 22247168 DVTHBVBTUCIPBI-UHFFFAOYSA-N 460.585 1.518 0 40 JDAB CCCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23682011 HNMFTPSGSHKLTK-IVZQSRNASA-N 457.556 1.364 0 40 JDAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21 34036729 ZQSUAJRZJTUOEA-HNNXBMFYSA-N 458.475 1.170 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3nccs3)CC2)cc1 48312451 ZEXINFOUWLWSOH-UHFFFAOYSA-N 450.542 1.501 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 103293033 XVYXDXCLYVORGW-HXUWFJFHSA-N 489.525 1.641 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 222746291 AGHRPRYADSNKEK-UHFFFAOYSA-N 483.612 1.499 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223232880 CGCDJJUURBTQHD-GOSISDBHSA-N 461.515 1.914 0 40 JDAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225102172 KCEJZMCRSDYBRA-UHFFFAOYSA-N 461.525 1.967 0 40 JDAB COc1cc([C@@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2oc(C)cc(=O)c2O)ccc1O 524731649 GBOPYWPVGCOZDR-MRXNPFEDSA-N 480.539 1.430 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 8684075 YIOKCFHYBLQBAG-QFIPXVFZSA-N 484.578 1.689 0 40 JDAB aggregator CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)NC4=O)cc2)CC1 9404815 GWLAFALNCQDVQO-UHFFFAOYSA-N 486.506 1.285 0 40 JDAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 9605326 NYFPPVOBBKRJJP-UHFFFAOYSA-N 485.562 1.727 0 40 JDAB Cc1cc(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 9642451 MXNFHUOQNOBRDH-HNNXBMFYSA-N 477.564 1.742 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1 9691302 YOKSRKDLRCJELO-IBGZPJMESA-N 469.560 1.142 0 40 JDAB CCOc1ccc(NC(SCC(=O)NCCOC)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973651 GETSLBJOOJIPGV-UHFFFAOYSA-N 450.517 1.255 0 40 JDAB CS(=O)(=O)c1ccc2nc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)sc2c1 10188034 RIPQDBKDQXOZNZ-UHFFFAOYSA-N 451.507 1.483 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)n(C)c1=O 10556370 IBJQAZIQOCTRGO-UHFFFAOYSA-N 465.495 1.081 0 40 JDAB Cc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1 11904122 UVOHWENGIUVNFM-IBGZPJMESA-N 451.570 1.643 0 40 JDAB CC(C)CN(C(=O)CNc1cccc(C(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12606941 RTTHXIFKOYVVIH-UHFFFAOYSA-N 492.580 1.970 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCc4ccccc4C3)CC2)cc1 12742137 VCYDFRBYUWIGGT-UHFFFAOYSA-N 465.597 1.695 0 40 JDAB COc1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 13128556 LNRPCHJXDKEDIX-NRFANRHFSA-N 489.594 1.519 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)cc1OC 13565625 FNAACCKFERQEFT-HXUWFJFHSA-N 455.559 1.943 0 40 JDAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cn3C2CC2)CC1 13720618 GEIHTPCKLYVYCG-DEOSSOPVSA-N 490.601 1.924 0 40 JDAB COc1ccccc1/C=C/C(=O)N1CCNC(=O)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164596 ODUMVQBQOQEFSX-VDZCTEQFSA-N 462.550 1.774 0 40 JDAB COC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 14244790 GQWHGHUIPQTYSS-UHFFFAOYSA-N 474.944 1.948 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1nnc2ccccn12 14246869 RVXZGAPKASCNPM-UHFFFAOYSA-N 490.973 1.312 0 40 JDAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 15181539 XELAKYUVIYSPHI-OAQYLSRUSA-N 491.504 1.674 0 40 JDAB COc1ccc(-c2cc(C(=O)NCc3cccnc3)n[nH]2)cc1S(=O)(=O)N1CCOCC1 15860846 MVRLFRFXOJLTMS-UHFFFAOYSA-N 457.512 1.431 0 40 JDAB Cc1cccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16021297 DJFORABKBRCNIF-VGHKVXAASA-N 452.898 1.444 0 40 JDAB COc1ccc(-c2cc(C(=O)NCC(C)(C)N3CCOCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 19797489 OJIAXVBVJXPGQY-GOSISDBHSA-N 476.599 1.759 0 40 JDAB O=C(CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O)NCC(=O)Nc1ccc(F)c(F)c1F 21473489 CINCXLABPKPFSA-UHFFFAOYSA-N 492.454 1.918 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1[C@H](C)c1ccccc1 22358789 JKILHGXYRKETMU-GOSISDBHSA-N 450.543 1.708 0 40 JDAB C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32672282 DVECFGWFGYBWFO-CXAGYDPISA-N 493.504 1.836 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c1 32736034 UNWCWOBUXUOVIG-MRXNPFEDSA-N 454.574 1.834 0 40 JDAB CCOC(=O)C1=C(CSc2nnc(N3CCOCC3)n2CC(C)C)NC(=O)N[C@@H]1CC 32741872 VAIIBPLCGOOKPP-CQSZACIVSA-N 452.581 1.771 0 40 JDAB CCN(CC)C(=O)CN1CCCN(C(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)CC1 32826980 ABZOJFZOQMMFLJ-OAQYLSRUSA-N 477.631 1.152 0 40 JDAB COc1ccc([C@H](CNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)N2CCOCC2)cc1 33026056 KAPCIHAMZANHDE-FQEVSTJZSA-N 487.553 1.641 0 40 JDAB CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1 36359685 QQVBHGMPVRXHKD-QGZVFWFLSA-N 488.360 1.581 0 40 JDAB CC(=O)O[C@@H]1CO[C@H](Oc2ccc3c4c(c(=O)oc3c2)CCC4)[C@H](OC(C)=O)[C@@H]1OC(C)=O 36369771 RJBASIZMRLVZKT-YYTDSSBASA-N 460.435 1.812 0 40 JDAB biogenic O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 84487285 LLCHTTJGERFTDE-WIYYLYMNSA-N 451.589 1.898 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223396526 BIMHAGCYPFRYHO-SFHVURJKSA-N 459.524 1.393 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253616934 ZNSJKSGSZMLRQF-WLXSAPIGSA-N 486.473 1.238 0 40 JDAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2cncnc2)CCO1)N1CCOCC1 585285487 KUDYDBBDZHENKH-QFIPXVFZSA-N 460.918 1.669 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 1368136 HLARBVMGLVZEPP-UHFFFAOYSA-N 452.554 1.852 0 40 JDAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1 8778009 YPUPINZQBMJBNO-SFHVURJKSA-N 451.545 1.229 0 40 JDAB COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C 8782940 CVGAINFJTLYTKX-UHFFFAOYSA-N 479.511 1.799 0 40 JDAB biogenic,in-vitro CC(=O)N1C[C@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)Oc2ccccc21 9217162 ONSIYIWZMMSKKV-YADHBBJMSA-N 451.479 1.311 0 40 JDAB COc1ccccc1-c1nc(SCC(=O)NC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1 9517549 PFCRHVCVXQQBBE-UHFFFAOYSA-N 455.540 1.854 0 40 JDAB O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9638314 OQQCUHNOSFNDFR-OAQYLSRUSA-N 460.508 1.521 0 40 JDAB CSc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9714649 MTEHSKJHFDKQOF-UHFFFAOYSA-N 478.596 1.913 0 40 JDAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9741925 GYNBBDQNIKWAQH-AVRDEDQJSA-N 459.499 1.813 0 40 JDAB CCCCN(C(=O)COC(=O)c1ccccc1[S@@](C)=O)c1c(N)n(CCC)c(=O)[nH]c1=O 9817202 QOMGMEHQUIASHW-YTTGMZPUSA-N 464.544 1.256 0 40 JDAB O=C(NCCc1nnc2ccccn12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 11545741 LCDYBIGQODUXSH-UHFFFAOYSA-N 471.539 1.260 0 40 JDAB COc1ccc(OC)c(CCNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c1 11997447 UYTTULHUQXABCR-UHFFFAOYSA-N 454.526 1.291 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)OCCOc1ccccc1)c(=O)n2Cc1ccccc1 13031804 AGOIWUIHOKISMU-UHFFFAOYSA-N 478.505 1.677 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1nc2ccccc2c(=O)[nH]1 13164508 ZQGXDJGUQAMXLB-UHFFFAOYSA-N 495.605 1.377 0 40 JDAB Cc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16021178 KLSMYDRATAATNY-DOGKRZLPSA-N 466.925 1.835 0 40 JDAB CN(CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1)S(=O)(=O)c1ccc(Cl)cc1 16180828 RRXINBFDRBYLFB-UHFFFAOYSA-N 456.996 1.117 0 40 JDAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 19818684 VNDIRRYXVCGWBV-HSZRJFAPSA-N 497.571 1.702 0 40 JDAB COc1ccc(-n2c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(O)n(C)c2=O)cc1 20757118 XMFYDDSHBFBMGS-LJQANCHMSA-N 467.478 1.565 0 40 JDAB biogenic CC(C)n1ncc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)cnc21 22020720 NFGGLXXHMLCHLJ-UHFFFAOYSA-N 473.559 1.489 0 40 JDAB COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5cc(O)ccc5O4)CC3)nc(N)c2cc1OC 22060616 UQIVDURXFIFFOY-FQEVSTJZSA-N 467.482 1.423 0 40 JDAB in-vitro O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C(=O)N1Cc1ccccc1 23873109 XEGPLWLNPWWAII-UHFFFAOYSA-N 482.562 1.430 0 40 JDAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1 24002119 YDVTYRHZLFXRPE-PKOBYXMFSA-N 453.992 1.524 0 40 JDAB O=C(NCCCN1CCOCC1)[C@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 26690432 HUGRUTFDHAQGMM-QTZVNIFKSA-N 464.566 1.331 0 40 JDAB COc1ccc(OC)c(CN2CCN(C(=O)C3=NN(c4ccccc4)C(=O)[C@@H](C)N3)CC2)c1 32982938 KQZDSOYQTPBCBC-QGZVFWFLSA-N 451.527 1.686 0 40 JDAB O=C1NC[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)N2C[C@@H](NCc3ccc(F)cc3)C[C@@H]12 35442280 GOWWGFIPORUQSW-CAOCKLPOSA-N 479.600 1.986 0 40 JDAB biogenic,in-vitro C/C=C/c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c(OC)c1 36369582 ITTIPPGAZMQUQE-BFLHPCODSA-N 493.509 1.763 0 40 JDAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)CN4C(=O)c5ccccc5C4=O)nc3s2)cc1 41078159 OFRRFVFKJNXZGT-UHFFFAOYSA-N 475.486 1.739 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(OC)c2)c1=O 44837169 CHRXJVWBUHMKHW-UHFFFAOYSA-N 462.466 1.860 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCC(O)CC1)OCO3 57595100 VMXJEEBLXFYCST-JOCHJYFZSA-N 460.494 1.838 0 40 JDAB CC(=O)NCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257317530 VKDFWPQHDQGYSN-UHFFFAOYSA-N 451.951 1.713 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 408603082 FEIDFLGKZWTQCD-UHFFFAOYSA-N 482.511 1.912 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 409190343 XHAHRQUVKZYLCX-UHFFFAOYSA-N 475.548 1.830 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c(OC)c1 575426465 UBGKFVALESWWSD-OAHLLOKOSA-N 454.526 1.422 0 40 JDAB CCOC(=O)c1ccc(NC(=O)N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 585162586 MUEWBBMRGHESRF-WJFTUGDTSA-N 466.443 1.136 0 40 JDAB COc1ccc(C[C@@H](CO)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1O 1588243967 ZRNSWVHYSVJHAX-AQNXPRMDSA-N 458.511 1.440 0 40 JDAB COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2c(C)nc3ccccn23)C1 1614940428 BXNPENSLRSLXLM-QHCPKHFHSA-N 451.531 1.479 0 40 JDAB Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1C(F)(F)F 2656959 MMPIGMSGTHVEAZ-UHFFFAOYSA-N 479.491 1.999 0 40 JDAB O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3cccc(N4CCOCC4)c3)CO[C@H]12)c1ccccc1 4147763 HSVWSGLOAPFLCZ-FNAHDJPLSA-N 478.509 1.439 0 40 JDAB biogenic,in-vitro CSCC[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8749155 YXECTRIZRTUJBS-CYBMUJFWSA-N 468.523 1.328 0 40 JDAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1 8994676 QXYVMUHKWBRZGT-NXVBXIDHSA-N 460.328 1.855 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 9356249 RYBMSGIWMOKXAT-XQQXVUDOSA-N 457.435 1.553 0 40 JDAB CC(C)CNC(=O)NC(=O)CSc1nnc(SCC(=O)NC(=O)NCC(C)C)s1 9590972 APBBDGHLXNJSCR-UHFFFAOYSA-N 462.623 1.686 0 40 JDAB O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 10687745 PUELCUJLUKPWSA-MRXNPFEDSA-N 494.547 1.145 0 40 JDAB O=S(=O)(c1ccc(-n2cncn2)c(NC(=S)NCc2ccccc2)c1)N1CCOCC1 12599831 GSXUDRQRSDMVHT-UHFFFAOYSA-N 458.569 1.775 0 40 JDAB O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 12874550 VTJFZHAKPAWCHQ-ODSAXCBOSA-N 463.446 1.248 0 40 JDAB biogenic C[C@@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(S(N)(=O)=O)cc1 12885317 JTDOSWPNGODXMM-CQSZACIVSA-N 463.537 1.897 0 40 JDAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 13037827 LTWFHHMSWZKPKW-FQEVSTJZSA-N 473.551 1.265 0 40 JDAB O=C1N[C@@H](CCc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13101546 QDEDDXVVZYNJQJ-FQEVSTJZSA-N 460.531 1.643 0 40 JDAB CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C(=O)C12CCCCC2 13126630 PRDWTFKHOWLRII-UHFFFAOYSA-N 489.019 1.831 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccncc3)CC2)cc1 13592707 ALGXZJXHMXLHEL-INIZCTEOSA-N 460.556 1.312 0 40 JDAB CC(C)=C[C@@H]1[C@H](C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)C1(C)C 14186811 MURRWXWLZZFPGI-TZIWHRDSSA-N 462.616 1.990 0 40 JDAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1 14239583 ZGJOCBLFKMIPML-NSHDSACASA-N 453.904 1.873 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H]2CCOc3ccccc32)cc1 19357166 SJNLOWSKVUGPJI-LIRRHRJNSA-N 475.523 1.495 0 40 JDAB CC1(C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H](C(=O)O)n3cnc4ccccc4c3=O)[C@H]2N1O 31165614 GVRDYBOOMKTYKH-WGGBDISSSA-N 450.451 1.456 0 40 JDAB biogenic,in-vitro COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc1OCc1c(C)noc1C 32722652 TYXKUCYEJAHJCF-FNORWQNLSA-N 498.580 1.895 0 40 JDAB CN(C)C(C)(C)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 48285794 STHNWDAMHOWYQP-UHFFFAOYSA-N 477.414 1.922 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCCOc1ccc(OC)cc1)c1ccc2c(c1)OCCO2 224162960 AYRPLMJIEUSCIT-UHFFFAOYSA-N 450.513 1.818 0 40 JDAB COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c(OC)c1 224714556 OCMKZBQGOKEKIZ-UHFFFAOYSA-N 477.583 1.618 0 40 JDAB COc1ccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 225565005 YIQZKXLKOKCIJE-UHFFFAOYSA-N 458.496 1.696 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1 408584123 LVJOOIMOKHWFDB-ZDUSSCGKSA-N 464.496 1.882 0 40 JDAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc21 575443235 QRPAUMDGLDWTLS-GOSISDBHSA-N 464.588 1.718 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC(C)C)[C@@H]1c1ccco1 1799952 AEDSOYQNRBGKFU-UVQBRAAOSA-N 470.503 1.515 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)c1 6577802 IYHHTUGQPPRZCT-UHFFFAOYSA-N 456.528 1.394 0 40 JDAB O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8718660 VVVRYNUEWALIST-UHFFFAOYSA-N 459.977 1.554 0 40 JDAB COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2N)cc1 8774883 CDJDPUTZFIBKKP-UHFFFAOYSA-N 463.468 1.956 0 40 JDAB CN(C)S(=O)(=O)c1cccc(COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9444384 PTUFWACWANJEFB-UHFFFAOYSA-N 498.579 1.510 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1S(=O)(=O)N(CC)CC 9468236 WWWOCTJBSCUCMH-OAQYLSRUSA-N 466.560 1.775 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 9764236 BBWRXRAMQACRAX-JOCHJYFZSA-N 475.542 1.745 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9872502 ORIPUIIHVOBSAQ-LJQANCHMSA-N 463.519 1.803 0 40 JDAB Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 10459630 FGYKZNSIDZYULM-UHFFFAOYSA-N 469.563 1.899 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 12565562 NGGGRCIZLYDFTH-OYHNWAKOSA-N 494.570 1.155 0 40 JDAB O=C(c1ccc(N2CCOCC2)nc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12902996 SRPDOJDTHWPEHX-UHFFFAOYSA-N 450.948 1.718 0 40 JDAB COCCN(C(=O)COC(=O)CCC1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12903262 YWILITJGVTYPJA-UHFFFAOYSA-N 472.542 1.660 0 40 JDAB C[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13004467 AWBAUCJCMUWUBL-CQSZACIVSA-N 486.506 1.128 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NCc1ccc2c(c1)OCO2 13117634 ZFEAJSXAICWVBO-UHFFFAOYSA-N 457.552 1.527 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2-c2ccc(O)cc2)C1=O 14124557 SQMBWTRURHDVBW-NRFANRHFSA-N 467.511 1.435 0 40 JDAB COc1ccc2oc(=O)c(C(=O)OCCN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2c1 19620042 FPDQHKUJAKHDHR-UHFFFAOYSA-N 472.519 1.965 0 40 JDAB O=C(CCn1nnc2ccccc2c1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22228276 LNTGRKAQMVWWMF-UHFFFAOYSA-N 451.512 1.638 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1CCc1cccs1 23864714 FBWMXFDSKDCDDF-UHFFFAOYSA-N 462.553 1.045 0 40 JDAB Cn1ccnc1C(=O)c1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1 24220555 MVBVFJHOQNAJCT-IBGZPJMESA-N 494.529 1.689 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)[C@@H]3COc4ccccc4O3)CC1)OCO2 25049473 MUNZSEMAYOSCSV-QFIPXVFZSA-N 467.478 1.541 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](CC(C)C)N3CCOCC3)CC2)cc1 26304366 WYZFPOCGBWCTJF-HXUWFJFHSA-N 482.647 1.848 0 40 JDAB CCOC(=O)C1=C(Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)NC(=O)N[C@H]1c1ccco1 31646276 UDQQXJQXHUICBS-IBGZPJMESA-N 478.527 1.343 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1 36007514 GLWRNZFZGQSOCS-DBASEOGUSA-N 470.935 1.091 0 40 JDAB CC(C)Cc1noc(CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)n1 96991274 HQRRIIGBWDATAI-UHFFFAOYSA-N 450.565 1.006 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2C)CC1=O 138603239 DDKNNAWEPWNFRA-INIZCTEOSA-N 469.494 1.996 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)s1 224509392 JYKGFIIZXRQOMG-UHFFFAOYSA-N 450.951 1.716 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(F)cc1F 224744594 PLTYHASQQLFUDP-UHFFFAOYSA-N 453.511 1.879 0 40 JDAB Cc1c(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 408774484 VZGBREMPIVDUDZ-UHFFFAOYSA-N 470.551 1.539 0 40 JDAB NC(=O)CSc1ccccc1C(=O)NCc1cccc(NC(=O)CCN2CCOCC2)c1 515676746 YGMSRAHRJJLMHQ-UHFFFAOYSA-N 456.568 1.855 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(Cc1cnn(C)c1)CC2 1549168042 SOHDDHIXRVFZQT-JOCHJYFZSA-N 451.571 1.918 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 3666669 RYCMJVZHCLBYSG-NRFANRHFSA-N 467.503 1.987 0 40 JDAB CC[C@]1(C)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O 8727105 UIYQLXAOMHLJKX-SFHVURJKSA-N 476.477 1.858 0 40 JDAB Nc1c(N(CCCO)C(=O)COc2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 9318531 LKVUFRBCUNAUBA-UHFFFAOYSA-N 458.902 1.615 0 40 JDAB Cc1cc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)no1 9382092 NNPDCUFMIMXYLW-UHFFFAOYSA-N 473.902 1.915 0 40 JDAB Cc1ccccc1OC[C@H](O)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 9434212 YDHFDJPJYKTSTM-LJQANCHMSA-N 463.538 1.818 0 40 JDAB COc1ccc(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1Cl 9551473 SWUWROCHTPUDOQ-UHFFFAOYSA-N 451.888 1.959 0 40 JDAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)NCCc1ccc(OC)c(OC)c1)c(=O)n2C 9571769 CTAFBPLNPSLDFR-UHFFFAOYSA-N 470.526 1.432 0 40 JDAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 9577597 QILHQSJKFKIKDR-INIZCTEOSA-N 471.988 1.614 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600434 WWEUNKAWZXQDCU-IBGZPJMESA-N 467.494 1.177 0 40 JDAB O=C(COc1ccc(-n2cnnn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9788792 RNLBPMVINMONQP-UHFFFAOYSA-N 468.539 1.063 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCc2nc(-c3cccs3)no2)CC1 9799209 HBSZMDUNWPEQNL-UHFFFAOYSA-N 451.530 1.869 0 40 JDAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2cccnc21 9831014 XQHKDFAWLWTTKB-UHFFFAOYSA-N 460.446 1.983 0 40 JDAB COCCNC(=O)CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 12507892 ZFOBDAIMGPMKPY-UHFFFAOYSA-N 459.446 1.999 0 40 JDAB Cc1cccc(NC(=O)CNC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 12809032 MCHAYVPQLXSOTO-VWLOTQADSA-N 480.521 1.987 0 40 JDAB O=C(CCn1ncc(=O)c2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12908849 POVVMJMXXNBICN-UHFFFAOYSA-N 450.524 1.200 0 40 JDAB COc1ccc(OCCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 19797292 DFFZCLBBUBUSGX-OALUTQOASA-N 459.973 1.957 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(c2ccccc2)CC1 19821055 QGNWAKDGLPKGCM-UGKGYDQZSA-N 464.609 1.765 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)C2=CC(c3cc(OC)ccc3OC)=NS(=O)(=O)N2C)C1 20609556 NYOOTTIEGPHYEB-CQSZACIVSA-N 465.528 1.369 0 40 JDAB O=C(CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccco1 20957065 VBVUFZBCTIPIFG-UHFFFAOYSA-N 471.491 1.898 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 21760494 IFPYRCAOXAWERX-UHFFFAOYSA-N 489.575 1.595 0 40 JDAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(C(=S)NCCCN2CCOCC2)CC1 23508234 ADBMWICRAZIBMJ-UHFFFAOYSA-N 481.471 1.897 0 40 JDAB Cn1nc(CC(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)c2ccccc2c1=O 23873290 GRSGYKVZDZTMLN-UHFFFAOYSA-N 499.593 1.115 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ccc(S(=O)(=O)N2CCCC2)cn1 23873443 ZXHZJXXSYGBVMD-QGZVFWFLSA-N 467.617 1.675 0 40 JDAB CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c1=S 30587271 MKWYNWZQGYIVRY-HZPDHXFCSA-N 470.621 1.623 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 31807636 VBNGNXQFJBTRSI-LLVKDONJSA-N 460.434 1.430 0 40 JDAB Nc1nc(SCC(=O)Nc2ncn[nH]2)ncc1S(=O)(=O)c1ccc(Br)cc1 33175354 JNOALHUVQVOHNM-UHFFFAOYSA-N 470.334 1.503 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 34896558 IZRXTLZPWHMCKC-XLDJFRKUSA-N 487.525 1.869 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2CCN(c3ccc(O)cc3)CC2)C2CCCC2)c(=O)[nH]c1=O 36384554 CGWZQRULDULUOS-UHFFFAOYSA-N 484.601 1.722 0 40 JDAB CC[C@H](C)NC(=O)Cn1nc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n2c1=O 48988772 PWAUJWACJIZGMZ-INIZCTEOSA-N 468.558 1.565 0 40 JDAB COc1ccc(Cn2nnnc2CN(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 57640520 KWYGDBCYAWAXIB-UHFFFAOYSA-N 492.536 1.727 0 40 JDAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223486045 SJPLKXVHCXPZDW-FQEVSTJZSA-N 489.594 1.820 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCO2 224564085 JVVPSJGNVCPJGM-UHFFFAOYSA-N 489.594 1.763 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1OC 408655154 LAZXIUNIKHITDZ-QGZVFWFLSA-N 483.477 1.582 0 40 JDAB COC(=O)C[C@H](c1ccc2ncccc2c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524732019 UASJZAMDDWIIEB-LJQANCHMSA-N 451.479 1.863 0 40 JDAB biogenic COc1cc(CN(C)C[C@@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCOCC1 585274454 XJJLZTGKARQAKZ-VWLOTQADSA-N 471.602 1.660 0 40 JDAB COCCC(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 585284920 KFPFAWSYKDZGBM-JOCHJYFZSA-N 454.951 1.910 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc(C)cc1 1249519 FOFPMBFLNBWJOQ-LJLZWOEMSA-N 476.554 1.777 0 40 JDAB Cn1ncc(I)c1C(=O)Nc1ccc(N2CCOCC2)c2nonc12 2777761 RRPMAAKHRJXJAK-UHFFFAOYSA-N 454.228 1.650 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccn(C(F)F)n4)[C@@H]3SC2)s1 2786838 XZUNNOPKSCRFKC-RNCFNFMXSA-N 488.523 1.583 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc(N(C)C)cc4)CO[C@H]23)cc1 4147561 WXHANKRIDAFEEG-UWHLTILDSA-N 470.555 1.400 0 40 JDAB biogenic,in-vitro Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1nnnn1-c1ccccc1 9156796 LGVVFTQTDJGXGV-UHFFFAOYSA-N 453.532 1.182 0 40 JDAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 9336680 JZNXHNGMLQTSSL-UHFFFAOYSA-N 482.562 1.917 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)NC1CC1 9341663 GPKZYLODGCGCPW-QRWLVFNGSA-N 451.589 1.905 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC[C@H]3CCCO3)CC2)cc1 9424465 VALFMGYMSWGOSW-CTNGQTDRSA-N 463.600 1.682 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 9432104 GPWVRTRKKHJIHE-HYBUGGRVSA-N 469.563 1.712 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2Cc2ccccc2)C1=O 9503539 OFHGUTURJAWCMU-OAQYLSRUSA-N 451.512 1.702 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9510094 KRRDZJHKXIGFFD-IBGZPJMESA-N 451.570 1.652 0 40 JDAB CC(=O)N[C@H]1[C@@H](Oc2ccc3ccccc3c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9636786 CHHFGHQMWZQINE-LSDVVMKASA-N 473.478 1.875 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 9708535 DEIJPNRBWXDEIC-UHFFFAOYSA-N 486.593 1.721 0 40 JDAB O=C1C(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1 9730151 XVRYVYNTUYJEQG-GOSISDBHSA-N 465.572 1.626 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 10209592 CIZDMFNYEWMXDK-OAHLLOKOSA-N 486.612 1.882 0 40 JDAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)on1 11000290 QYXUFYUWHZKCOF-QLFBSQMISA-N 451.501 1.965 0 40 JDAB COc1ccccc1NC(=O)[C@H](C)NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 12776576 DBSJOFBBECDESI-XYHSIYLISA-N 450.488 1.535 0 40 JDAB biogenic CCOC(=O)N1CCC[C@@H](C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[nH]c2=O)C1 12982184 SDTSASLIQGSXEF-QGZVFWFLSA-N 473.530 1.167 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1 20032850 PSWXROGOLYEXHJ-UHFFFAOYSA-N 497.639 1.971 0 40 JDAB COC(=O)c1ccc2c(=O)[nH]c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1 21916365 URTSBZOXVQRGID-UHFFFAOYSA-N 476.942 1.870 0 40 JDAB COc1ccc(OC)c(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 22229314 AOZXXMJILSYYEF-UHFFFAOYSA-N 477.539 1.022 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 22793888 SSSMGJHPZKVVBI-HNNXBMFYSA-N 472.493 1.029 0 40 JDAB COc1ccc(OCCCC(=O)OCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1 23804934 SGZHFVXDLOSXEW-QHCPKHFHSA-N 455.467 1.896 0 40 JDAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)cc1 24746518 BNBPVELJELHAOU-DKISHCGFSA-N 468.506 1.886 0 40 JDAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 25009802 KWUCTVPOSHSZME-UHFFFAOYSA-N 499.597 1.303 0 40 JDAB Cn1c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c(=O)c2ccc(C(F)(F)F)nc21 26131120 BZAZJZKZXLXHFG-UHFFFAOYSA-N 492.382 1.749 0 40 JDAB Cc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1C 27914528 IKERBUBGMASNCK-UHFFFAOYSA-N 472.567 1.548 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31643639 NQAMAYVEICNEFF-HSZRJFAPSA-N 484.534 1.903 0 40 JDAB CN1CC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O 32739198 HPEQIWGRJVWPFJ-UHFFFAOYSA-N 476.477 1.213 0 40 JDAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCCCN1CCOCC1 34781780 VKJCKBZGYNFPDS-UHFFFAOYSA-N 453.337 1.071 0 40 JDAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 35375390 LBQGFSKAEUWJPY-XEWICCRGSA-N 463.332 1.234 0 40 JDAB Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)NCCn1nc(C3CC3)n(-c3ccccc3)c1=O)CS2 77198014 RBYXAKWMTNRQDT-SFHVURJKSA-N 466.567 1.938 0 40 JDAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cnc4ccccc4n3)c(=O)n12 102443260 XXGARWMOLHRDHZ-HJBOTATOSA-N 458.499 1.802 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)N(C)Cc2ccsc2)cc1C 105680026 SYITVTDEZDZYQZ-MJGOQNOKSA-N 466.581 1.691 0 40 JDAB CS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc2c(c1)OCCO2 225276990 YEFAGFAPQDLAGG-QGZVFWFLSA-N 462.524 1.960 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1ccccc1 257297677 RILJDZISITWIOJ-GVUKDKGQSA-N 495.599 1.883 0 40 JDAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC 408599486 HWFAJQIBKISQFJ-UHFFFAOYSA-N 477.543 1.434 0 40 JDAB Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]1CO2 1772594769 WXNIIQMWUKIZEZ-QGZVFWFLSA-N 486.529 1.327 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2 2332243252 VNHYPJYQAWAKAY-INIZCTEOSA-N 470.507 1.865 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C4CC4)n3C)CC2)cc1 8923252 XRWQEWGIKFFBFI-UHFFFAOYSA-N 463.585 1.520 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1=O 9170607 FMAAWTQFFULYDZ-JOCHJYFZSA-N 471.491 1.387 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 9476714 GPWVRTRKKHJIHE-GBXCKJPGSA-N 469.563 1.712 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9539592 PDSJHKXCSWDBEV-UHFFFAOYSA-N 484.962 1.554 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)ccc21 9726849 NJKRTUDVVZUMHL-CYBMUJFWSA-N 485.609 1.734 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCN(c2ncccn2)CC1 13039207 JHNXNIANZDPICD-UHFFFAOYSA-N 487.582 1.387 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(C(=O)c3ccccc3Cl)CC1)C2=O 14109239 FCFTVKQCFJLYFW-UHFFFAOYSA-N 461.950 1.630 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)c(=O)[nH]c1=O 14656022 AKDISXWWNZVPFD-UHFFFAOYSA-N 451.549 1.224 0 40 JDAB CCOC(=O)c1sc2nc(COC(=O)C3CCN(S(C)(=O)=O)CC3)nc(N)c2c1C 14807712 VIFAFPDCKBDPFG-UHFFFAOYSA-N 456.546 1.473 0 40 JDAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc([C@@H](C)CC)cc3)CC2)NC(=O)NC1 19534284 VKTHLYZJIQTJFH-INIZCTEOSA-N 464.588 1.636 0 40 JDAB Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12 20081613 VIILEWNVONDTQW-QFIPXVFZSA-N 481.601 1.727 0 40 JDAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 20462541 YVUXIYFJLMHWIV-IBGZPJMESA-N 465.553 1.637 0 40 JDAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3OC)CC2)cc1 20803019 YDQXKRJELCDFNP-JOCHJYFZSA-N 495.580 1.182 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CCCN1CCOCC1 22374437 BKVYJUVLJDKDNN-UHFFFAOYSA-N 468.533 1.676 0 40 JDAB Cn1ncc2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)ncnc21 25000625 MAJKOHKLHAZFHA-UHFFFAOYSA-N 473.005 1.703 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1C 36384767 HUPWCESTKZUJIX-BLLLJJGKSA-N 469.491 1.041 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)ccc1C 39964476 ZBYBBZFOMQSSLG-UHFFFAOYSA-N 472.527 1.797 0 40 JDAB CCOC(=O)[C@H]1CCCN(CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 67285631 RQISWKNEJFQDEQ-MGPUTAFESA-N 461.515 1.847 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3O[C@@H](C)C(=O)O)C2=O)o1 109040014 ZWPXFRAFWBNZKR-AAIQCTMTSA-N 459.367 1.919 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222843007 BUYZQBTVISBMCL-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB NC(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3 257304414 SLNWVIGMYCISOT-GPTQEEJISA-N 468.598 1.153 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCN1CCC[C@H](C)C1 260800820 YKYCTUVTJMGLBT-IBGZPJMESA-N 467.632 1.887 0 40 JDAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)cc1 408652200 FTBMLBNRMYAHIM-HNNXBMFYSA-N 485.493 1.778 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2c(F)cccc2Cl)CCCCOC[C@H](O)[C@@H]1O 643550431 HSMWEPLNPBEKJH-FUDKSRODSA-N 488.984 1.636 0 40 JDAB Cc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)nc(C2CCNCC2)n1 2037879657 JZBPCLFLIKFDSD-UWJYYQICSA-N 467.570 1.501 0 40 JDAB Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O 1382622 OLESDCDRFZJHNP-UHFFFAOYSA-N 493.545 1.619 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC2)cc1 2106428 KWKUZCWQQCQWOJ-QAPCUYQASA-N 453.561 1.126 0 40 JDAB biogenic COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 5028481 HOAXIMHIEYHJHL-AQNXPRMDSA-N 479.574 1.509 0 40 JDAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@]31C 8789581 HGGBXCSWHOARGC-VGOTVNKLSA-N 454.483 1.676 0 40 JDAB biogenic CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CSc1ccc(S(=O)(=O)N(C)C)cn1 9126555 WABRPLRBJPDQRQ-UHFFFAOYSA-N 468.576 1.728 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(OC)cc1OC 9576372 RJOPRUHMLBIXOR-SFTDATJTSA-N 467.526 1.627 0 40 JDAB O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 12080799 ZFYUZIREZDQMBF-KRWDZBQOSA-N 482.356 1.229 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 12140271 PXNUJROEAYVCHS-HNNXBMFYSA-N 457.961 1.571 0 40 JDAB O=C(O)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 13029939 VCRHQMQUZDQDOV-SECBINFHSA-N 491.179 1.474 0 40 JDAB CCc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)s1 13513666 XAQYMXLFZXDZLT-CYBMUJFWSA-N 487.629 1.390 0 40 JDAB O=CN1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1 13647314 FNZQMWLDKXIMHS-UHFFFAOYSA-N 466.357 1.945 0 40 JDAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 20555930 TYXVMKBWMFTWCW-QHCPKHFHSA-N 479.581 1.169 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1cccc(I)c1 22915585 CVMXNEKOSDTGJJ-UHFFFAOYSA-N 456.328 1.470 0 40 JDAB CC(=O)c1cccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1 23390112 CLAOWHVCHDPVEZ-QGZVFWFLSA-N 454.495 1.914 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C1=O 23881527 VFFLQDWRCKNLCS-JPYJTQIMSA-N 486.550 1.646 0 40 JDAB O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c[nH]c2c1 31818361 MONMAHLZYKIINR-HSZRJFAPSA-N 485.541 1.337 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)ccc1OC 40105400 WIIZTOXULAHQJT-UHFFFAOYSA-N 480.631 1.352 0 40 JDAB CN1CCN(C(=O)C2CCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)CC1 40108103 IFJWBVLHZCEWCI-BQYQJAHWSA-N 452.599 1.951 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1)n2C 62580030 BXCVDPULNSQRQT-QGZVFWFLSA-N 489.598 1.421 0 40 JDAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc(OC)c3c(c2)OCCO3)o1 96222190 LZELDZPHDUMWDL-INIZCTEOSA-N 461.467 1.652 0 40 JDAB biogenic CC(=O)Nc1ccc(NC(=O)CN2[C@H](C(=O)N(C)C)C[C@@H](NC(C)=O)[C@@H]2c2ccccc2)cc1 257257083 KOAUZCKPODWNNP-GPXNEJASSA-N 465.554 1.992 0 40 JDAB CN(Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O 408705842 OLSUKEGCCTVJTI-UHFFFAOYSA-N 475.567 1.530 0 40 JDAB COc1cc([C@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2oc(C)cc(=O)c2O)ccc1O 524731648 GBOPYWPVGCOZDR-INIZCTEOSA-N 480.539 1.430 0 40 JDAB biogenic CCOC(=O)N1CCC(O)(CN2CCOC[C@@](O)(COc3ccc(F)c(Cl)c3)C2)CC1 585282503 LFFILIJZRRTTQD-OAQYLSRUSA-N 460.930 1.905 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)n2Cc2ccccc2)n(C)c1=O 8775402 YMPBOWBHZGZLDO-UHFFFAOYSA-N 476.512 1.584 0 40 JDAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@@H]1CCS(=O)(=O)C1 9390361 YCEPGCSEKROADO-OAHLLOKOSA-N 458.492 1.063 0 40 JDAB O=C(NCc1ccccc1F)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9577217 SRORNCHQJJCLGY-SFHVURJKSA-N 453.467 1.135 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC2=CCCCC2)cc1C 9577483 MTMFFUUJICSVED-NRFANRHFSA-N 479.599 1.864 0 40 JDAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCc2ccccc21 9660631 VIROSXMECJZRIA-UHFFFAOYSA-N 456.458 1.925 0 40 JDAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)COC)[C@@H]1CCS(=O)(=O)C1 9713662 IJNHFOBTQRURBK-LSDHHAIUSA-N 453.586 1.732 0 40 JDAB COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc(OC)c1OC 10214702 RYTIXEUBWONEAU-UHFFFAOYSA-N 452.504 1.927 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C 10525919 RATKWSRGKITRLR-MRXNPFEDSA-N 491.566 1.966 0 40 JDAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 12016144 FHQJABBHCCJARK-UHFFFAOYSA-N 483.568 1.365 0 40 JDAB O=S1(=O)CC[C@@H](Cc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C1 14169148 ICORIVHSORGAPL-HNNXBMFYSA-N 473.598 1.360 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15967762 IXDSTUKBLMMVOC-DJVOCCORSA-N 496.907 1.173 0 40 JDAB biogenic Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1 17042918 RTBAVYHPMUMAPF-UHFFFAOYSA-N 469.563 1.742 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 19216784 PZLOFZJKEQILAB-OAQYLSRUSA-N 499.572 1.651 0 40 JDAB CC[C@@H](C)N(C(=O)COC(=O)Cc1c(C)nc2nc(SC)nn2c1C)[C@H]1CCS(=O)(=O)C1 19614975 XRLPWKJGISLLMH-DOMZBBRYSA-N 483.616 1.363 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nnc(-c2ccccc2)n1 20794071 KUTNHHWWQMTKCG-UHFFFAOYSA-N 458.500 1.008 0 40 JDAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 20802997 PDTYKDWPJXRDTE-QFIPXVFZSA-N 465.554 1.173 0 40 JDAB O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22525370 ZOSIHOILWXOQGG-UHFFFAOYSA-N 487.578 1.535 0 40 JDAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21 22610508 JHLKFOUVHZDTIL-GFCCVEGCSA-N 474.905 1.198 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1S(=O)(=O)N(C)C 34746934 XFZNAKDREODRQE-UHFFFAOYSA-N 486.641 1.252 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1)N1CCOCC1 35361615 HTDDMQZQDRTIDB-UHFFFAOYSA-N 472.567 1.104 0 40 JDAB CC(=O)N[C@@H]1[C@@H](n2nc(-c3ccccc3Cl)n(-c3ccccc3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O 35590882 LOTOICNGVBFNOO-RFBJODPTSA-N 490.969 1.840 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCC(C(=O)NC)CC3)sc2c1=O 48989360 FHKWPTLROJOUMR-UHFFFAOYSA-N 498.565 1.631 0 40 JDAB O=C(NS(=O)(=O)N1CCc2sccc2C1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 69432358 PUZYDCHUEOHROA-MRXNPFEDSA-N 473.573 1.460 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 71892556 PHNHLYUFANMYHZ-NHCUHLMSSA-N 483.656 1.171 0 40 JDAB COc1ccccc1-n1nnnc1S[C@H](C(=O)N1CCN(c2ncccn2)CC1)C(C)C 78253961 IHBXDEJDVIPEEG-SFHVURJKSA-N 454.560 1.926 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1 222540855 SAOPDHZWEVUSPJ-INIZCTEOSA-N 451.570 1.943 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](NC(=O)OC2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 254757591 ARWUCSPNSYGWNY-FSGKZVOOSA-N 473.475 1.128 0 40 JDAB biogenic,in-vitro CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CN2CCOCC2)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257307756 TTZFJCQETUUWHC-SDZTWWDVSA-N 457.546 1.655 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCC(=O)O 408548632 KBYKDVSXWQJFIT-VZUCSPMQSA-N 457.233 1.377 0 40 JDAB Cc1ccc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)c(=O)n1C 643556718 PFEKUNKXECGIDH-RUZDIDTESA-N 453.539 1.827 0 40 JDAB COC(=O)c1cc(Br)c(=O)n(CCn2cc(C(=O)OC)cc(Br)c2=O)c1 2295527 CABRRTZILOZOBF-UHFFFAOYSA-N 490.104 1.808 0 40 JDAB Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C 2306870 DHXMCMNHAJNGDQ-UHFFFAOYSA-N 465.945 1.857 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](SC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4916059 BCDXFVLRYHQYGS-PWIGDYEPSA-N 468.480 1.643 0 40 JDAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 8632263 JYKHXDICCIYJRL-CJNGLKHVSA-N 459.952 1.908 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)CC1 9502129 UXGDJKNXKYHNLY-QFBILLFUSA-N 460.556 1.734 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(NC(C)=O)c1 11858356 MEMDUMLSPMYMED-UHFFFAOYSA-N 453.498 1.521 0 40 JDAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2)C1 12539396 YSICCXYPNLWSOD-GASCZTMLSA-N 497.595 1.322 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12591414 IGGVSOUPMYOAIS-UHFFFAOYSA-N 462.553 1.538 0 40 JDAB COc1ccc(CC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12850557 QIUWSKBDWHCZGJ-UHFFFAOYSA-N 494.548 1.951 0 40 JDAB CCCCN(C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O 13039308 KQEHTYXJXHSYQF-UHFFFAOYSA-N 462.551 1.163 0 40 JDAB O=C(CN1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1)Nc1cccc(F)c1 14227116 JIALPXXPBLYDOV-UHFFFAOYSA-N 467.295 1.694 0 40 JDAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 15181537 XELAKYUVIYSPHI-NRFANRHFSA-N 491.504 1.674 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15957550 TULIUXKYVWOXJD-NZQNYPKQSA-N 468.897 1.145 0 40 JDAB biogenic COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccccc2)c1 16960626 GSAOWCLWRZMKFY-UHFFFAOYSA-N 478.534 1.652 0 40 JDAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 17890947 JFBCQTZARRNLLH-MRXNPFEDSA-N 467.530 1.663 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(N[C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 19877374 HRJRCVWJIZGKCB-HXUWFJFHSA-N 461.515 1.909 0 40 JDAB CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(F)cc1 20030814 ALHZSNRQWAXIIW-UHFFFAOYSA-N 469.560 1.547 0 40 JDAB Cc1ccccc1OC[C@H](O)CNCCN1CCN(C[C@@H](O)COc2ccccc2C)CC1 22787740 PZQWGNFRQTVRRH-DNQXCXABSA-N 457.615 1.690 0 40 JDAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 22797510 DRIRAFOLGVIMPP-UHFFFAOYSA-N 456.572 1.700 0 40 JDAB O=C(COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)NC[C@@H]1COc2ccccc2O1 23220845 OTMGSPYKDONPBJ-GOSISDBHSA-N 451.479 1.903 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)NC2CCN(C3CC3)CC2)c1 32754649 NNTNHIWJYUPPRP-FQEVSTJZSA-N 483.034 1.938 0 40 JDAB CCN1CCC(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)c(C)c3)CC2)CC1 35334089 DVQFALLRDFZJNE-UHFFFAOYSA-N 487.464 1.664 0 40 JDAB O=C(NCc1ccccc1)c1ccc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)n2c1 48986114 ZQHJOLSYCOLGPO-UHFFFAOYSA-N 488.523 1.914 0 40 JDAB NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 63386817 NAWIDBUIYAHRKJ-OALUTQOASA-N 483.999 1.044 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)Cn3cccn3)CC[C@@H]2Oc2cccc(Cl)c2)CC1 257210350 BUGDAZBVVASTPI-RXVVDRJESA-N 459.978 1.997 0 40 JDAB Cc1cn([C@@H]2CN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)C[C@H]2O)c(O)nc1=O 257290351 QCPXEJORVFIBOR-HZPDHXFCSA-N 465.432 1.850 0 40 JDAB O=S(=O)(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)c1ccsc1 514288487 GBDCVBVBOQHVNT-GBESFXJTSA-N 491.557 1.996 0 40 JDAB biogenic,in-vitro CN(C)S(=O)(=O)CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 604406369 SLOZFOGWELCZLY-NRFANRHFSA-N 470.551 1.589 0 40 JDAB biogenic COC(=O)c1ccsc1N1CC[C@H](NS(=O)(=O)c2cnn(C)c2C(F)(F)F)C1=O 1561346815 VBLMMOBYJUGQQI-VIFPVBQESA-N 452.436 1.371 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1 2586494 HZXCAIXVTYATLO-UHFFFAOYSA-N 472.570 1.467 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2C1=O 3297153 ZYFYILODNKNGBX-PXAZEXFGSA-N 466.899 1.207 0 40 JDAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)CC1 9089405 RRKJAELOQTXPNA-UHFFFAOYSA-N 455.544 1.499 0 40 JDAB CSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9109619 SDWVSIFDQKGCHO-OALUTQOASA-N 466.519 1.887 0 40 JDAB biogenic O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 9764250 ZZNPHCRNPOAQET-FQEVSTJZSA-N 471.491 1.387 0 40 JDAB CCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2nc(N)nc(Nc3ccccc3)n2)c1=O 12751405 DDNXRYCZUMKOSK-UHFFFAOYSA-N 451.535 1.552 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)C1 12850543 WFJHLFPRIGAVHV-HRCADAONSA-N 454.545 1.562 0 40 JDAB Cc1c(NC(=O)[C@H](C)Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(=O)n(-c2ccccc2)n1C 12978239 QEPKPFAXKGAPTB-LSDHHAIUSA-N 491.595 1.964 0 40 JDAB COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1 13036551 QBYHPCVDXWFUAF-UHFFFAOYSA-N 451.526 1.173 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 13608166 QJXUYFITQHPJTE-KRWDZBQOSA-N 489.594 1.926 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c1 13690499 PWVMKNDLJVDTCF-GFCCVEGCSA-N 468.509 1.595 0 40 JDAB CNC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 14129616 MYDWRRNGTUEXMZ-HNNXBMFYSA-N 491.595 1.834 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)NC1CCC(C)CC1)c(=O)n2Cc1ccccc1 15723752 MYGYLTYFCXXCLI-UHFFFAOYSA-N 453.543 1.749 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20110619 DFVICVCQDGAXJW-UHFFFAOYSA-N 496.611 1.975 0 40 JDAB CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(OC)c3)CC2)cc1 20676763 CAZQSMCHTBEPEM-XMMPIXPASA-N 493.608 1.735 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 21629624 FKPNUBZDMSEAIG-GOSISDBHSA-N 461.544 1.150 0 40 JDAB Cc1ccccc1CN1CCN(C(=O)CN2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 21901076 BQDSKRXXUICAIC-UHFFFAOYSA-N 489.642 1.641 0 40 JDAB CCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21989126 LPMYUWZTCXJFFF-UHFFFAOYSA-N 480.521 1.841 0 40 JDAB Cc1ccccc1OC[C@@H](O)CNCCN1CCN(C[C@@H](O)COc2ccccc2C)CC1 22924121 PZQWGNFRQTVRRH-BJKOFHAPSA-N 457.615 1.690 0 40 JDAB O=C(COc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N[C@H]1CCS(=O)(=O)C1 28616700 GCJOZLMRGMPWQJ-INIZCTEOSA-N 461.927 1.780 0 40 JDAB O=C(CCn1cnc2ccccc2c1=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 32843306 KLCHDZYPHCRXBC-UHFFFAOYSA-N 457.508 1.551 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nnnn2-c2ccc(O)cc2)CC1 35388371 UIGLMBJYEKFCCV-UHFFFAOYSA-N 481.582 1.805 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)O2 38856629 CNIVCFWUVWBQDH-GOSISDBHSA-N 453.542 1.557 0 40 JDAB Cn1c([C@H]2CCCCN2C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)nc2ccccc21 40156260 RETZDNYZTINMLL-DNVCBOLYSA-N 457.556 1.792 0 40 JDAB CN(C)C(=O)[C@H]1[C@@H](C(=O)N2CCC(NC(=O)c3ccncc3)CC2)[C@@]1(C)C(=O)c1ccccc1N 57774621 QISSKMFENXDABR-SWYRRKHMSA-N 477.565 1.608 0 40 JDAB Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccc(NC(=O)NCc4ccncc4)c3)nc21 69558306 LRMBBNNUYVNXIE-UHFFFAOYSA-N 462.470 1.238 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)cc1 107425380 REXNQECAGLTLRP-IIDMSEBBSA-N 465.487 1.533 0 40 JDAB O=S(=O)(Cc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224463908 QUEHFQCOLUXACY-UHFFFAOYSA-N 474.988 1.859 0 40 JDAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 225414863 NIUUAUBYEIIVOA-UHFFFAOYSA-N 483.637 1.562 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@H](C)N2C(=O)NC3(CCCC3)C2=O)sc(C(=O)NC)c1C 522484657 ZYZCHTRGPMQQOL-NSHDSACASA-N 450.517 1.784 0 40 JDAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCC2)CC(=O)N[C@@H](c2ccccc2)C1=O 643560542 VFSWTNXOMOJERY-REWPJTCUSA-N 478.549 1.552 0 40 JDAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3CCN(CCO)CC3)c2C1 643575740 NPCFNDMULVHONU-UHFFFAOYSA-N 474.646 1.964 0 40 JDAB CNC(=O)c1c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n[nH]c1C 1543432629 DMLDBLBOEZCWJM-UHFFFAOYSA-N 451.413 1.389 0 40 JDAB CCOC(=O)C1=c2s/c(=C\c3cccs3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccs1 2260617 IWFYLVZMYCEJNQ-QLKUMGTLSA-N 474.585 1.673 0 40 JDAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 3336302 XRTIVWGVYANQMW-OAHLLOKOSA-N 460.508 1.548 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 3444332 QBWYEAKTHMSPBJ-LBPRGKRZSA-N 497.913 1.670 0 40 JDAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 4355558 QSOSJYXKMMNZRG-SFHVURJKSA-N 489.550 1.018 0 40 JDAB CCOC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C 6546570 OVRUIXQNIAAVBF-QZTJIDSGSA-N 497.614 1.745 0 40 JDAB biogenic O=C(NCCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 9466295 JQWQMYIHDNTIDW-UHFFFAOYSA-N 457.512 1.399 0 40 JDAB CC(C)OC(=O)c1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)cc1 9501318 FAHIDXXWHDAGAT-JLTOFOAXSA-N 496.513 1.601 0 40 JDAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 9822558 FBZFAUJMBIOSCU-UHFFFAOYSA-N 472.885 1.461 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O 12905177 MYNVPORICPNRGF-UHFFFAOYSA-N 486.978 1.416 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1 13037946 BMDOINYYKZTZNL-UHFFFAOYSA-N 458.584 1.777 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ccccc3C)CC2)cc1C 13041758 QQKRTAGSOIPQPY-UHFFFAOYSA-N 458.584 1.355 0 40 JDAB C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13117194 HVVAJHGWNJWJAT-CQSZACIVSA-N 490.567 1.508 0 40 JDAB CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCO)c2ccccc21 13685836 KMKRSNJOGWYWSC-RGEXLXHISA-N 456.524 1.175 0 40 JDAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 14900501 KSCASCHJJASMEE-UHFFFAOYSA-N 489.502 1.763 0 40 JDAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)OCc1ccccc1 15721250 JCVJYQCKZWFBRL-QFIPXVFZSA-N 455.511 1.913 0 40 JDAB in-vitro Cc1cc(C)n2c(SCC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3)nnc2n1 19819737 WYPXIXTZYMVJHA-MRXNPFEDSA-N 453.528 1.189 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1 20033147 HQQQWXSMKKCYDB-UHFFFAOYSA-N 465.597 1.627 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 20042694 XMBVALXJRLRDKA-UHFFFAOYSA-N 484.575 1.278 0 40 JDAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1 21817631 FMHSCSFVVSJVPS-NRFANRHFSA-N 475.542 1.511 0 40 JDAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCN(Cc2ccccc2)CC1 22011566 ADUMUAKAVFVAGR-KRWDZBQOSA-N 450.586 1.483 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)ccc21 22416033 PWRUIBSYWLWMPY-UHFFFAOYSA-N 479.580 1.228 0 40 JDAB O=C(NC1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 24872785 SGGJESQXYLYZID-UHFFFAOYSA-N 487.578 1.937 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)[C@@H]1CCS(=O)(=O)C1 24923527 LCAQRPZXUZJCSK-QWHCGFSZSA-N 475.614 1.594 0 40 JDAB CCOC(=O)C1=C(CSc2nnc(N3CCOCC3)n2CC(C)C)NC(=O)N[C@H]1CC 32741873 VAIIBPLCGOOKPP-AWEZNQCLSA-N 452.581 1.771 0 40 JDAB CC(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 36408685 FFIBWAUDFDJQGJ-UHFFFAOYSA-N 459.524 1.605 0 40 JDAB CCOC(=O)N1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)CC1 67285757 JSRQEGNWQXCNDB-LJQANCHMSA-N 462.503 1.346 0 40 JDAB Cc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C 95913226 GSINGUMRKGRYJP-VZWAGXQNSA-N 450.532 1.329 0 40 JDAB O=S(=O)(Cc1c(F)cccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224464143 FYTBCMDUKFCAPG-UHFFFAOYSA-N 492.978 1.998 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 225224840 KUPJSQYRIGFMOT-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225584198 XJSIVOAJPAZUQD-OAHLLOKOSA-N 461.515 1.912 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O 245285111 VWCVUHYRRHONCE-RVDAZCDBSA-N 485.873 1.153 0 40 JDAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN3CCOCC3)C2)CC1 257242525 ICXVTIRNDWKMEC-VWLOTQADSA-N 493.048 1.824 0 40 JDAB CC(=O)N[C@@H](CCCCN)C(=O)N(C)CC1(O)CCN(c2cc(C)nc3ccncc23)CC1 257244234 IKLRRIIVRRXGDO-NRFANRHFSA-N 456.591 1.362 0 40 JDAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(Cc4ccccc4)C[C@H]3C(N)=O)ccc21 257309060 TZISSPAOGNXYJU-FQEVSTJZSA-N 451.527 1.615 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1Cl 408596189 TUEGBKOKGJBLSC-UHFFFAOYSA-N 474.023 1.978 0 40 JDAB OC[C@@H]1O[C@H](c2ccc(Cc3ccc(O[C@@H]4CCOC4)cc3)c(Cl)c2)[C@H](O)[C@@H](O)[C@H]1O 521205712 AAHMWHSILVZIIK-JOAYKTOKSA-N 450.915 1.613 0 40 JDAB O=C(NCCC1=CCCCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 3016188 ATAWIUQVGXMLMB-OAQYLSRUSA-N 493.582 1.318 0 40 JDAB CN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3403310 MKYGLLLXJKAVRH-UHFFFAOYSA-N 463.523 1.503 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccco3)CC2)CC1 8708036 HVAJXOSCRLSLRA-UHFFFAOYSA-N 450.517 1.270 0 40 JDAB COc1ccc([C@@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)Nc3nc(SC)nn32)c(OC)c1 9029573 GOSJGLGKADNROD-ZDUSSCGKSA-N 458.500 1.727 0 40 JDAB CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)Oc3cc(C)[nH]c(=O)c32)c2ccccc21 9742948 IHXHBBQPYNGWQF-QHCPKHFHSA-N 453.451 1.005 0 40 JDAB CC(=O)Nc1cccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)c1 12031415 WAFSZNTYYBRYLZ-MRXNPFEDSA-N 454.501 1.997 0 40 JDAB O=C(COc1ccc(Cl)cc1)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1 12164444 LUJZBWZSAUNFII-UHFFFAOYSA-N 453.952 1.167 0 40 JDAB CCOc1ccccc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1ccccc1OCC 12792092 OEMATVLRTXUVQP-UHFFFAOYSA-N 472.494 1.730 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(OCC(N)=O)c1 12928981 AXXCELFHCWNOHD-KRWDZBQOSA-N 495.579 1.361 0 40 JDAB COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)cc(OC)c1 13565697 XLOGFWUVBKKWIE-JOCHJYFZSA-N 455.559 1.943 0 40 JDAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)CC1 13567090 FRGJVKVDKGSTDE-UHFFFAOYSA-N 489.594 1.752 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 13575295 DOFYAHSTBWILHC-DDOIHHOZSA-N 455.898 1.655 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)CC1 13629154 WLTWHPDJANMQMI-AGFSROSKSA-N 454.479 1.503 0 40 JDAB O=C1C[C@@H](N2CCC(C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)C(=O)N1c1ccccc1 15080826 HZKYQYHNGCGMJK-JOCHJYFZSA-N 490.626 1.320 0 40 JDAB Cc1cc(C)c2c(c1)[C@@]1(N[C@@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15969188 ZOBOOOFWKKFYKT-ORXIYGKASA-N 463.490 1.334 0 40 JDAB Cc1nc2sc(C(=O)OCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)c(C)c2c(=O)[nH]1 17714808 MAVFSJRPGNYAFV-AWEZNQCLSA-N 467.569 1.717 0 40 JDAB Cn1c(=O)c2ccccc2n2c(COC(=O)[C@@]34CCC(=O)N3c3ccccc3C(=O)N4C3CC3)nnc12 17955886 OYSFFNPOOCXNQL-AREMUKBSSA-N 498.499 1.766 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 20031703 UEROLYYLDIFDRX-UHFFFAOYSA-N 455.533 1.190 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 20032671 HXEGMWFWHAMLHY-UHFFFAOYSA-N 481.596 1.594 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(C(C)(C)C)no2)cc1 20069364 XIENROHVPATKQJ-UHFFFAOYSA-N 466.516 1.781 0 40 JDAB CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1 20464692 CEZFGUWKXRRWDV-WSOYEBOPSA-N 461.553 1.704 0 40 JDAB biogenic,in-vitro COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C)c(C)c3)CC2)c1 20802918 PCAZWPGYYPDJAU-XMMPIXPASA-N 493.608 1.790 0 40 JDAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 21469466 YQLXXZKTEOFMSJ-LJQANCHMSA-N 473.551 1.768 0 40 JDAB CCOc1ccccc1-n1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22385901 NJRAEOKJFWEOTR-UHFFFAOYSA-N 452.515 1.178 0 40 JDAB CCn1c(=O)n(C[C@H](O)COc2ccc(C(C)=O)cc2)c2cc(S(=O)(=O)N(C)C)ccc21 23148932 IQZCZWDJFWJGLV-KRWDZBQOSA-N 461.540 1.716 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CCn2nc(-c3cccs3)oc2=O)C1=O 32820675 RQOWZQNMSWKVIY-OAQYLSRUSA-N 455.496 1.929 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4cccc(OC)c4)c(=O)c3s2)C1 33141257 KROLQFNPDHPKEQ-MRXNPFEDSA-N 484.582 1.531 0 40 JDAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 38784361 ZZXQDKCLNOTOOB-QHCPKHFHSA-N 492.580 1.123 0 40 JDAB CCOC(CNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCC 56945598 WRHMROJOXLSIML-FQEVSTJZSA-N 476.549 1.914 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(=O)N(C)Cc1cccnc1 58278161 UJZIUXPZJHOYLE-IBGZPJMESA-N 464.613 1.565 0 40 JDAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 102890592 QUYBGSKJGHEJLJ-UDBGPPTHSA-N 454.870 1.149 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H]([C@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 105381899 RABFXJCHUUYKPR-UEHPCVTFSA-N 453.926 1.992 0 40 JDAB biogenic CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C1=O 106744107 ODTAIMYFQYPCJI-BOPFTXTBSA-N 464.496 1.532 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 226044259 RWVYEZBAROLWCV-UHFFFAOYSA-N 469.585 1.109 0 40 JDAB O=C(c1ccc(-n2cccn2)nc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1 257314027 UVBNBBAQKOBYCG-VWLOTQADSA-N 457.538 1.853 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)CC1 408557344 GQOBOAJCHBKIBJ-QGZVFWFLSA-N 468.572 1.906 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(I)cc1 408610458 QXNBYPKYVDNWOR-UHFFFAOYSA-N 462.313 1.460 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(N)=O 409213469 VVFBASSVHCKPKL-CXUHLZMHSA-N 456.430 1.620 0 40 JDAB NC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 524729691 FEUJVEVSYGIURN-OXFYSEKESA-N 477.517 1.839 0 40 JDAB biogenic COc1cc(CNC[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCOCC1 585270948 COBZIBFLIYWXED-XMMPIXPASA-N 460.550 1.671 0 40 JDAB C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1nnc(O)c3ccccc13)CC2 643564053 ACNSKVRABDQEAW-INIZCTEOSA-N 469.542 1.379 0 40 JDAB CCn1nc(C)c(CCC(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1C 2037977747 BWVLPFHWKYYKEU-RMVXJAJNSA-N 489.573 1.300 0 40 JDAB CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](C)C(=O)O 5461707 GYNVPWWPWDILSW-YNEHKIRRSA-N 451.611 1.460 0 40 JDAB CC(C)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789187 WZLGEVBVEBGHTO-RPPIVITFSA-N 497.552 1.453 0 40 JDAB biogenic CC(=O)NCc1ccc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)s1 9349285 GDYFNSJXACQODP-UHFFFAOYSA-N 465.553 1.529 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 9356248 RYBMSGIWMOKXAT-GBPOLFSSSA-N 457.435 1.553 0 40 JDAB COCCN(C(=O)COC(=O)/C=C/c1cccc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9390430 KGDJOFYKHGWLOS-CMDGGOBGSA-N 474.514 1.019 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)CC1 9502142 UXGDJKNXKYHNLY-VQIMIIECSA-N 460.556 1.734 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nnc(-c2ccc(F)cc2)o1 9595332 WQXRWAGKADCWNO-CQSZACIVSA-N 456.521 1.120 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9665250 CTJZEBCQIITKBG-UHFFFAOYSA-N 484.534 1.160 0 40 JDAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1 10049531 NSAFBDJYALKWHC-UHFFFAOYSA-N 469.977 1.861 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3nc4ccccc4[nH]3)CC2)cc1OC 10656817 YQKVBIJYRAANEK-UHFFFAOYSA-N 473.555 1.839 0 40 JDAB O=C(NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1ccc(Br)o1 12163291 MIUXPAYDSSFVQZ-UHFFFAOYSA-N 457.350 1.709 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12656971 ZNSJKSGSZMLRQF-VKZFYUIYSA-N 486.473 1.238 0 40 JDAB O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)NCc1ccc2c(c1)OCO2 13624826 FLISNAYMUONFFZ-GOSISDBHSA-N 473.551 1.639 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccccn2)CC1 13691304 KBLTZXJNQSWXHA-INIZCTEOSA-N 464.569 1.213 0 40 JDAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnnn2-c2cccc(Cl)c2)CC1 15519149 GVZLFTAYKTTXDK-UHFFFAOYSA-N 451.984 1.467 0 40 JDAB COc1cccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)c1 19819068 CDQUKKZKXYZOBS-NRFANRHFSA-N 473.551 1.565 0 40 JDAB COc1c2c(cc3c1[C@H](c1c(O)n(CCc4ccc(F)cc4)c(=O)[nH]c1=O)N(C)CC3)OCO2 20111557 GJKPDDXTZLKRGY-LJQANCHMSA-N 469.469 1.939 0 40 JDAB biogenic COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c(OC)c1 22908847 DHKQIGYUIREXKE-UHFFFAOYSA-N 474.583 1.812 0 40 JDAB Cc1cccc(CN2CCN(C(=O)[C@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)CC2)c1 23788733 BTSDRUNZPBXPNZ-QFIPXVFZSA-N 483.590 1.739 0 40 JDAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1 23995324 BOZWDNYVRYGBGP-FCHUYYIVSA-N 455.580 1.359 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 26786812 QMOMOQJNQHKTOH-UHFFFAOYSA-N 480.612 1.190 0 40 JDAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCN(c2nccs2)CC1 32891574 JXAHFFMVJLBFKJ-UHFFFAOYSA-N 451.574 1.196 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@@H](O)CO[C@@H](C)c2ccccc2)cc1 32933035 KVJMSXUOUNYIDE-OXJNMPFZSA-N 463.556 1.520 0 40 JDAB CC(C)(C)NC(=O)CN1CCN(C(=O)CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 36384562 NBIMEPBJXVIBEN-UHFFFAOYSA-N 492.564 1.823 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCN(c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)CC1 56937574 KJPJXXNTNXHZQI-KRWDZBQOSA-N 486.591 1.518 0 40 JDAB Cc1ccc(CNC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1 65101352 HRCDRYCZGHWYSN-UHFFFAOYSA-N 480.594 1.973 0 40 JDAB CCOc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 72481925 YLTZGWWLQOWIIL-FWKCKQQBSA-N 496.465 1.360 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(Cc3ccc4c(c3)OCO4)C1=O)CC2 96222766 YOPMSDMHNHPIIV-KRWDZBQOSA-N 467.478 1.828 0 40 JDAB biogenic CS(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCN(c4cccc(Cl)c4)CC3)c2=O)CC1 101373795 UNZKNTGBUNSKGI-UHFFFAOYSA-N 497.017 1.398 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 102925856 WDHORHMEILYRMP-QZTJIDSGSA-N 465.959 1.514 0 40 JDAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)on1 195553718 QYXUFYUWHZKCOF-KKUMJFAQSA-N 451.501 1.965 0 40 JDAB C[C@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224462061 PZRCZEFFCAPVNQ-INIZCTEOSA-N 452.504 1.809 0 40 JDAB C[C@@]1(c2ccc(CNC(=O)N3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)cc2)NC(=O)NC1=O 522456978 UXLKNVBBWBMYGP-VWLOTQADSA-N 474.521 1.890 0 40 JDAB CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1OC(=O)CCC 1529045110 CJGYSWNGNKCJSB-KZRPXEQKSA-N 469.391 1.690 0 40 JDAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(N)=O)C1 4177823 HJUIHWHIEATASE-UHFFFAOYSA-N 480.568 1.864 0 40 JDAB O=C(NCCN1CCCCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc4c(c3)OCO4)S[C@@H]21 8636530 AYAKGZKKBFXCHF-SBCNTATESA-N 462.572 1.011 0 40 JDAB biogenic,in-vitro COc1ccc(/C=C/C(=O)OCn2nnc3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1 9127727 DVDCZWVCAMNOBB-VQHVLOKHSA-N 486.506 1.035 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9245454 QCXSPCIOTXSCLT-AEFFLSMTSA-N 469.991 1.344 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)c1ccc(Cl)cc1 9396654 ZFCUOCNBBHJJHF-APPDUMDISA-N 489.333 1.521 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12 9509907 AGNSHMLENVNNCI-UHFFFAOYSA-N 458.496 1.215 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1 9539877 IPOFGFMVZUDILC-WMLDXEAASA-N 494.909 1.221 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1 9540348 SCYWXMVXDNSWLT-BJMVGYQFSA-N 454.451 1.851 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(=O)n(C)c1=O 9545734 JMXHCHJWERCPEI-UHFFFAOYSA-N 452.290 1.454 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 9577477 GIPGWGLREPBASE-NRFANRHFSA-N 491.566 1.182 0 40 JDAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@H]32)cc1OC 9675763 JXGSUDBNKZZBPJ-PMACEKPBSA-N 469.454 1.653 0 40 JDAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1=NS(=O)(=O)c2ccccc21 9874957 KANAPFZAPHCLRR-UHFFFAOYSA-N 462.553 1.491 0 40 JDAB O=C(CSc1nnc2n1CCCCC2)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9882133 LQAHDFFMPYIQLJ-UHFFFAOYSA-N 453.565 1.769 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccccc1)N(C)C 11997901 SZWYWWIXSAIBTA-KRWDZBQOSA-N 467.569 1.343 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 12924159 GIEAYAAMABIXFY-HNNXBMFYSA-N 457.599 1.155 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 13727883 PNEFPUOIXBERHA-UHFFFAOYSA-N 467.525 1.911 0 40 JDAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1 16035712 RUQQFQQMPXBOBR-KQHSUYLTSA-N 463.556 1.676 0 40 JDAB CN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1 20081169 ZRZOPSKFYFPAPL-HSZRJFAPSA-N 473.537 1.671 0 40 JDAB Cc1csc(CC(=O)N2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)CC2)n1 36386341 IFHJSIWRXWMSFO-UHFFFAOYSA-N 461.613 1.816 0 40 JDAB CN1CCN(C2(CNC(=O)C[C@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1 36596441 XHZYZJVRUZQPFN-LJQANCHMSA-N 485.585 1.497 0 40 JDAB Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)CC1(CCN(C)CC1)O2 57773321 FGRFTXREKFFTOT-UHFFFAOYSA-N 480.565 1.872 0 40 JDAB COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 58166954 IOPJPWKPAGCLPF-RUDMXATFSA-N 456.498 1.338 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 96222193 APRDTNAUTAHNST-AOIWGVFYSA-N 450.495 1.313 0 40 JDAB biogenic COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2ncn[nH]2)C1 260746509 SGHKJKZKMPCLGC-LBPRGKRZSA-N 459.981 1.776 0 40 JDAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H](C)O)CC3=O)cc2)cc1 408614461 CLUWLLLYIHBQEY-IRXDYDNUSA-N 455.511 1.953 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)C2=O)cc1OC 524729507 WIHAAEHUUTYDNO-FUMNGEBKSA-N 498.580 1.764 0 40 JDAB biogenic CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(C(=O)COc1ccccc1)CC3 1848354547 KFHSFVPTXTYMKO-JTHBVZDNSA-N 498.624 1.718 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1 3419328 IIUHLNSYJHCPAM-UHFFFAOYSA-N 477.486 1.758 0 40 JDAB CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](NC(=O)OCc2ccccc2)C[C@H]1NC(=O)OCc1ccccc1 5125100 KWQZCDOBVADBLD-WIYBCGNWSA-N 472.494 1.634 0 40 JDAB COCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N2CCN(c3ccccc3OC)CC2)nn1 8254123 MCXYCGLIFXQHAM-TYPHKJRUSA-N 454.575 1.492 0 40 JDAB biogenic,in-vitro Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nnnn1-c1ccccc1 8684735 JJGDZUPNMLDCEM-UHFFFAOYSA-N 481.586 1.962 0 40 JDAB COCCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nc2ccccc2c1=O 9128749 SXVVQOWIMAPXJK-UHFFFAOYSA-N 478.552 1.430 0 40 JDAB COc1ccc(C(=O)OCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)cc1S(=O)(=O)N1CCCC1 9465841 NRZVTJZHOJGUOP-FQEVSTJZSA-N 488.562 1.953 0 40 JDAB O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 9600216 BSFCIPQVRQJVQA-GOSISDBHSA-N 496.383 1.271 0 40 JDAB COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 10059984 JGJDWRAJNROKME-AWEZNQCLSA-N 452.529 1.747 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 11859348 VGOYQIXMBAWALJ-UHFFFAOYSA-N 483.543 1.412 0 40 JDAB Cc1nn([C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12872444 XJPMASBKQSKYFH-DOTOQJQBSA-N 466.585 1.116 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O 13062867 AFZDNNCFPKFJNU-UHFFFAOYSA-N 455.515 1.594 0 40 JDAB O=S(=O)(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1 13565380 GKTBXQAILXAKAE-UHFFFAOYSA-N 479.624 1.902 0 40 JDAB CC(=O)Nc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1 22022881 YGJIAEVRGATHFD-UHFFFAOYSA-N 466.542 1.798 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)CN(C)Cc3ccc(OC)cc3OC)C2=O)cc1 22060239 QQCVECXQILBSFW-QHCPKHFHSA-N 456.499 1.643 0 40 JDAB CS(=O)(=O)CC[C@@H](C(=O)NC[C@H]1COc2ccccc2C1)N1C(=O)c2ccccc2C1=O 29765319 RNJRTTDICLHMBR-KXBFYZLASA-N 456.520 1.453 0 40 JDAB COc1ccccc1N1CCN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC1 36408710 ANUAFOHZNZKDAK-UHFFFAOYSA-N 463.538 1.191 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 39985453 DXPIRSGMNGLSTF-UHFFFAOYSA-N 464.496 1.966 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)c1 139110576 JEXOEZGDXXNKBD-OAHLLOKOSA-N 471.466 1.388 0 40 JDAB Cc1c(NS(C)(=O)=O)cccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224305736 WQHSDDSCCLITLI-UHFFFAOYSA-N 481.596 1.960 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2 225203029 XVYLPMXDVBISIS-INIZCTEOSA-N 461.540 1.735 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1 226084274 YNEIMVCIWXWOEC-INIZCTEOSA-N 481.596 1.951 0 40 JDAB Cc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)CN2S(C)(=O)=O 260924409 HNVIEEACTVZGTF-AUUYWEPGSA-N 452.554 1.803 0 40 JDAB Cn1ccnc1COc1ccc(CN2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)cc1 585270419 WDWWSDWIPWTQDG-DENIHFKCSA-N 457.556 1.183 0 40 JDAB O=C(O)c1cc(=O)c2c([C@@H](O)C(O)[C@H](O)c3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 675082884 ZMNQCWFXSPNAAK-WOJBJXKFSA-N 468.370 1.424 0 40 JDAB COc1ccc(OC)c(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1 932162 GKPFGNOTIVMMAU-UHFFFAOYSA-N 458.500 1.349 0 40 JDAB C[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccs1 8710534 NMZKTDOFYWWPTB-KRWDZBQOSA-N 494.639 1.895 0 40 JDAB C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2ccccc2C1=O 9390579 BGUAWMMCUVOFJD-ZDUSSCGKSA-N 477.926 1.984 0 40 JDAB COc1ccc(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9402910 HHMYWEVNYMTFDM-UHFFFAOYSA-N 478.523 1.667 0 40 JDAB CCOC(=O)CCn1c(=O)c2c(nc3n(Cc4ccc(OC)cc4)c(C)c(C)n23)n(C)c1=O 9713027 UYJSUWHMUHTMOU-UHFFFAOYSA-N 453.499 1.776 0 40 JDAB O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 10058916 SBWZMBMDSAICOI-UHFFFAOYSA-N 452.554 1.651 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)ccc21 12568604 BDMOKTYSJQJLHK-HSZRJFAPSA-N 485.518 1.777 0 40 JDAB Cn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccncc1 12687806 CWUFLLFGESRZKN-UHFFFAOYSA-N 459.553 1.873 0 40 JDAB Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)nc21 13019022 VIEKSXISHUACKE-UHFFFAOYSA-N 462.535 1.703 0 40 JDAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)Nc1cccc(F)c1 13121396 CNBRYMCCAZBEFV-UHFFFAOYSA-N 490.557 1.243 0 40 JDAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CC[C@H]2NC(=O)NC2=O)sc2c1CCCC2 13134434 QDHZPPYDKKVJLZ-CMPLNLGQSA-N 451.501 1.662 0 40 JDAB CCOc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4CCOC)CCN(CC)CC3)cc2c1 13510451 KBEMIXHPXOVTDX-UHFFFAOYSA-N 499.616 1.365 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1 16726664 AFGVBZLOEFISSN-UHFFFAOYSA-N 496.611 1.453 0 40 JDAB COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 20533276 OZMJDHNRWLXMEY-UHFFFAOYSA-N 452.515 1.096 0 40 JDAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 20803037 AYUFTEGBZKWTIG-JOCHJYFZSA-N 499.999 1.826 0 40 JDAB COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3[S@@](=O)C2(C)C)cc1 21999796 HSSBYPUKMZQQKS-HJJKDEQSSA-N 470.547 1.544 0 40 JDAB in-vitro C[C@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 32753318 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CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222951849 JPQISJGFGORSSH-FQEVSTJZSA-N 464.563 1.992 0 40 JDAB CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224548684 CUZRWMAESRHQKX-UHFFFAOYSA-N 461.584 2.000 0 40 JDAB COC(=O)c1cc(NC(=S)NCCN2CCN(c3ncccn3)CC2)cc(C(=O)OC)c1 225218645 IYXIZIHBDSOOEZ-UHFFFAOYSA-N 458.544 1.158 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 575426572 WJOKAKZTKFSUEI-CABCVRRESA-N 461.901 1.097 0 40 JDAB CC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)CNS(C)(=O)=O)Cc2ccccc21 643550727 GUVMYRGQHUHZSX-UHFFFAOYSA-N 473.599 1.218 0 40 JDAB COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 3975451 AQSNIXKAKUZPSI-SSTWWWIQSA-N 460.574 1.722 0 40 JDAB in-vivo CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C[S@](=O)C2 6184165 ZWBYNRFZIDHCFU-SSEXGKCCSA-N 466.585 1.674 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc(-n3cnnn3)c2)c1 8825551 NHQCENOQLHMFKU-UHFFFAOYSA-N 457.516 1.002 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 9476716 GPWVRTRKKHJIHE-YKSBVNFPSA-N 469.563 1.712 0 40 JDAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9846612 HHHIYYGZSCMBFB-HNNXBMFYSA-N 499.640 1.881 0 40 JDAB COc1ccc(CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1OC 11906125 FKMMCDPENMXYQU-UHFFFAOYSA-N 470.525 1.257 0 40 JDAB CC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 12549445 DNHSSNIYAKCJFH-UHFFFAOYSA-N 454.545 1.316 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1nncc2ccccc12 12550739 HUHSRFGRLTXCRA-UHFFFAOYSA-N 458.496 1.677 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)C1=O 12600633 ZMALVRBAJGOKAL-DNQXCXABSA-N 461.478 1.268 0 40 JDAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1C(=O)NC1CC1 12820168 ZVOHTPWTKHWJHZ-UHFFFAOYSA-N 487.534 1.395 0 40 JDAB COCCN(C(=O)COC(=O)c1cccnc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12876756 LHEOOTARYOKOOH-UHFFFAOYSA-N 487.900 1.052 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)C[C@@H](C)O1 12979536 RVULCQBPZAMUQF-NHCUHLMSSA-N 478.659 1.439 0 40 JDAB CC(C)[C@H](C(=O)NCc1ccco1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13150918 HWLYDRZMWRREGN-SIKLNZKXSA-N 477.583 1.907 0 40 JDAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccccc2)CC1 20734339 ZFJMUNSILATARO-IBGZPJMESA-N 450.495 1.965 0 40 JDAB COc1cc2ncn(CC(=O)NCC(=O)Nc3nc4ccccc4s3)c(=O)c2cc1OC 20737170 SPCIJIATWUFTBX-UHFFFAOYSA-N 453.480 1.778 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)c(C)c2)CC1 20802925 JXIUDETUUQHXSO-HSZRJFAPSA-N 493.608 1.790 0 40 JDAB CCn1c(COC(=O)CNC(=O)c2ccccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 22035785 ZTSOMUOFUIOWRN-UHFFFAOYSA-N 474.539 1.788 0 40 JDAB CCOC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 22227874 VMFDIMWGWVKADL-UHFFFAOYSA-N 483.568 1.754 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(F)cc1 22799552 MJMNOHHVOXHQGH-QFIPXVFZSA-N 494.633 1.730 0 40 JDAB O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 23995121 KXGZKQOYQJXQKJ-UHFFFAOYSA-N 487.022 1.083 0 40 JDAB COC(=O)C[C@H](c1c(O)cc(C)n(CC(=O)O)c1=O)c1cc2cccc3c2n(c1=O)CCC3 96221234 OJFOCACTVBIYPP-INIZCTEOSA-N 452.463 1.903 0 40 JDAB biogenic CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 100777892 RZCZBMXJNMINTF-KSWRQPAISA-N 489.635 1.506 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)N(C)Cc2ccsc2)cc1C 105680028 SYITVTDEZDZYQZ-HKUYNNGSSA-N 466.581 1.691 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21 524733173 BTFMHBSEMHMLCB-IGMHASDESA-N 468.897 1.569 0 40 JDAB CN(Cc1nc2ccc(Cl)cc2[nH]1)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O 585291458 PTCLJUGJYSOKMR-QUCCMNQESA-N 450.948 1.445 0 40 JDAB Cc1cccc(CN2CCO[C@@H](CNC(=O)N3CCCC[C@@H]3CCNS(C)(=O)=O)C2)c1 1675302470 KLBSMFAKFSTNNN-RTWAWAEBSA-N 452.621 1.699 0 40 JDAB CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)c1cnc(O)[nH]1)CC2 2037879753 NZUFZTJZAVAWON-QYZOEREBSA-N 487.601 1.740 0 40 JDAB COc1cc(/C=C2\OC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9244433 DQATYKVNRHFGQP-SXGWCWSVSA-N 463.493 1.132 0 40 JDAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(N2CCCC2=O)cc1 9376976 XJGJNULVVUXYKC-QFIPXVFZSA-N 464.522 1.878 0 40 JDAB Cc1nc2ncnn2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9614145 PUJSAMQPGSDDAL-UHFFFAOYSA-N 454.556 1.305 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)n(C)c1=O 9983724 MCRVSTJGFIQKHU-UHFFFAOYSA-N 453.499 1.343 0 40 JDAB CCOc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 11480277 XRKNLWCVOUPVBH-HNNXBMFYSA-N 463.512 1.685 0 40 JDAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12798501 GWKLKIJGMYKDPI-KRWDZBQOSA-N 470.555 1.776 0 40 JDAB COCCN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12866633 UBJVZYYLTSDOAB-UHFFFAOYSA-N 458.496 1.065 0 40 JDAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12928222 XMLWZKMMVDCZHF-UHFFFAOYSA-N 463.462 1.765 0 40 JDAB C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1 14184836 IQMLREUGSOKCCP-YESZJQIVSA-N 468.572 1.953 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1(CC(=O)N3CCOCC3)CCCC1)n2CC 19181173 GUENWNOHPZDNFO-UHFFFAOYSA-N 489.573 1.559 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 20031860 YOGIFDJDWFRBNG-QGZVFWFLSA-N 483.587 1.793 0 40 JDAB CN1CCN([C@H](CNc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c2cccs2)CC1 22924981 NTZGCLDGUFHMHP-QGZVFWFLSA-N 457.643 1.956 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC1)C2=O 23762817 OAGVIPLPRZCNKQ-UZUQRXQVSA-N 492.598 1.612 0 40 JDAB COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1OC 31773002 CDEXLAQQPGPRTG-INIZCTEOSA-N 475.566 1.465 0 40 JDAB Cc1cc(C)c(NC(=O)CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(C)c1 32978475 UFNGBOMRIDOJDR-UHFFFAOYSA-N 465.597 1.992 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)ccc12 36353955 BWAZIXXSFLWCIY-LNMJFAINSA-N 454.483 1.849 0 40 JDAB CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 40118688 BFLWKRLYIBSRTL-UHFFFAOYSA-N 475.954 1.965 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 101452024 FRZXJZPCLKMHAP-VKDGWMQASA-N 467.909 1.934 0 40 JDAB COc1ccc(OC[C@H](O)Cn2c(N3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1 102916126 BRVADSKNAUXWHC-JKSUJKDBSA-N 457.531 1.119 0 40 JDAB Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)Nc2cc(Br)ccc2O)N(C)S(=O)(=O)N1 208531988 XFRCIEHHQQFEBH-JSGCOSHPSA-N 458.338 1.415 0 40 JDAB C[C@H](C(=O)NCCCO)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222859535 WVOVPQQWRZPCDR-GOSISDBHSA-N 479.574 1.503 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 225091528 ZUNNCOZXHJKOMG-CQSZACIVSA-N 455.558 1.884 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NC[C@H]2CCCO2)c(C)c1 252427607 TWJGHWCCLJOTRA-VQTJNVASSA-N 465.616 1.957 0 40 JDAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccccc2OCCN2CCOCC2)C1 257279178 OFJHETPYTUJGDF-VWLOTQADSA-N 452.555 1.713 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)CC1 408601326 FPGABBJHTIDMNR-LJQANCHMSA-N 489.594 1.832 0 40 JDAB O=C(NC[C@]1(O)CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@H]1O)c1cscn1 585271506 GBLHZZRCIIFZAC-ISKFKSNPSA-N 474.627 1.736 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1 1901227 NFFJNPVZCDYWLZ-HXUWFJFHSA-N 478.358 1.813 0 40 JDAB COc1ccc(CNC(=O)CN(C[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1 4373125 HNAVSMCHFPTNRC-HXUWFJFHSA-N 475.567 1.298 0 40 JDAB CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1 8822345 VWPCOOWAESOVLR-UHFFFAOYSA-N 470.529 1.588 0 40 JDAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2C3C=CC([C@@H]4C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]34)[C@H]2C1=O 9404783 QVTBAJCUTAIVEU-LIALUZOGSA-N 474.510 1.003 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)c1 9510138 ZIBWHGKRWUQLGT-UHFFFAOYSA-N 465.503 1.768 0 40 JDAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 9589288 YONFBFQLXTVVMQ-CQSZACIVSA-N 477.495 1.794 0 40 JDAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 12688429 CIEGEXUWSBQSEZ-LJQANCHMSA-N 493.593 1.861 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1 12849890 VZQWLKRPMBWXJI-KSFYIVLOSA-N 464.588 1.631 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CCOc2ccccc21 13117451 NOIFWIBAXBISMH-UHFFFAOYSA-N 459.524 1.770 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 13692307 GHTJBMIKORIDTJ-MRXNPFEDSA-N 479.580 1.519 0 40 JDAB C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14252867 OHVZFFYWHDFZGM-OAHLLOKOSA-N 496.563 1.295 0 40 JDAB COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19236458 YPLASGMWFKQYEF-NRFANRHFSA-N 477.525 1.610 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)NCCCN1CCOCC1)OCO3 19940508 NQRHQWJSJLIDDU-IBGZPJMESA-N 488.610 1.835 0 40 JDAB CCOC(=O)C[C@@H]1CCN(C(=O)Cc2ccc(OC)cc2)C[C@@H]1CCN1CCC[C@H]1C(N)=O 20462800 IINYIOVYOBVNAT-ONTIZHBOSA-N 459.587 1.995 0 40 JDAB biogenic,in-vitro CCN(C(=O)COC(=O)CSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22027808 DRFJGUWVNYMPLR-UHFFFAOYSA-N 486.525 1.995 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(Cc2ccccc2)CC1 22926598 YVVAPVSUWHHCGC-UHFFFAOYSA-N 472.611 1.772 0 40 JDAB Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 23881300 YSRGPMZVZHWCAH-UHFFFAOYSA-N 471.535 1.650 0 40 JDAB COc1cc(OC)cc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)c1 25107565 BBIPBJDAKZJPCP-HXUWFJFHSA-N 487.626 1.942 0 40 JDAB biogenic Cc1ccc(C)n1CCN1CCN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 26847750 OBBIKIUCUQPPRR-UHFFFAOYSA-N 487.670 1.397 0 40 JDAB CCOC(=O)c1c(CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)nc2ccccc2c1C 32855761 WXZQSXJCLPQHPN-UHFFFAOYSA-N 499.593 1.664 0 40 JDAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 36384788 YJDQEHRSDFNXIO-UHFFFAOYSA-N 476.643 1.986 0 40 JDAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN(CC(N)=O)Cc1ccc(Br)cc1 40152850 PILVSLHOULPOCL-CYBMUJFWSA-N 495.399 1.362 0 40 JDAB COc1cc2nc(N3CCN(C(=O)[C@@H]4CO[C@H]5CCCC[C@@H]5O4)CC3)nc(N)c2cc1OC 85650607 RXUYNJOXYUSQEV-ZWOKBUDYSA-N 457.531 1.604 0 40 JDAB O=S1(=O)CC[C@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 104894563 LGVZNVYSIKIGFD-AWEZNQCLSA-N 471.428 1.894 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222516051 IOCODIZRHSNESR-AWEZNQCLSA-N 481.958 1.998 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222956759 AWAYIMHAQPUHJH-IBGZPJMESA-N 464.563 1.992 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)s1 225728690 WHTJHVSMBUHQBR-LLVKDONJSA-N 474.586 1.913 0 40 JDAB CCN([C@@H]1CCOC2(CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)C1)S(C)(=O)=O 257289884 QAOPFGYESDQAPU-MRXNPFEDSA-N 465.576 1.090 0 40 JDAB Cn1cc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)nn1 643578616 HNPIFCVKXYYNHB-XZOQPEGZSA-N 499.612 1.379 0 40 JDAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(OC)cc2)cc1 2192818 ROAAPDOTUOOHGU-NRFANRHFSA-N 490.394 1.683 0 40 JDAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC[C@@H]1CCCO1 4001743 OGPIMSVTSRBKNO-KRWDZBQOSA-N 476.507 1.711 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3ccccn3)CC2)c1 4115431 KSRGTZBJRJNTQE-IBGZPJMESA-N 474.583 1.991 0 40 JDAB COc1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C 8685371 PYGIFTFSTRDOLX-OAHLLOKOSA-N 452.485 1.339 0 40 JDAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 9155889 LRKJNCNDKABLBB-VOTSOKGWSA-N 461.551 1.753 0 40 JDAB O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9338564 IHICZDZHHDGNLH-SFHVURJKSA-N 486.422 1.952 0 40 JDAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=O)NC1CCCCC1 9630575 XZDIITLKNNBWCI-UHFFFAOYSA-N 481.571 1.342 0 40 JDAB CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 11005362 FKGPGALUSMZCDU-UHFFFAOYSA-N 483.587 1.969 0 40 JDAB COc1cc2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)[nH]c(=O)c2cc1OC 12391812 ZSNBVWMWSLNGHO-UHFFFAOYSA-N 455.540 1.917 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(CCNS(C)(=O)=O)cc1 12796034 DQEDKAZEXDVSEO-IBGZPJMESA-N 482.628 1.223 0 40 JDAB CCCCN(C(=O)CCN1C(=O)c2ccccc2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 13042476 FCDIZIGVMGSKRH-UHFFFAOYSA-N 455.515 1.738 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C(=O)OC)[C@H]1c1ccccc1 13739490 GMOKCPGPVVFXRR-UMADGWCESA-N 462.527 1.550 0 40 JDAB CCOC(=O)C1=C(CN2CCc3cc(S(=O)(=O)N(C)C)ccc32)NC(=O)N[C@@H]1c1ccco1 15403078 BJZHQHUXONXBIE-HXUWFJFHSA-N 474.539 1.764 0 40 JDAB CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1 17249659 MRDZYLZCNVGHSM-UHFFFAOYSA-N 465.601 1.988 0 40 JDAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCOCC2)cc1 19556017 XQULFDSPTPFFSH-JOCHJYFZSA-N 476.493 1.722 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl 20031165 YAPVGXNWJCZEKP-UHFFFAOYSA-N 475.976 1.323 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)cc2C)CC1 22609473 UUMYLKYRYQHOIL-QHCPKHFHSA-N 493.608 1.790 0 40 JDAB CCN1CCC[C@@H]1CNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 22809395 AKUZIUAZUFEOMO-LJQANCHMSA-N 479.647 1.320 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(-n3cncn3)nc1)n2C 23055517 YTRUKQILZJSNII-UHFFFAOYSA-N 454.516 1.371 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCN3CCOCC3)c12 23128262 BYLLVUCQAYQGSY-INIZCTEOSA-N 489.623 1.890 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(Cc3cccs3)CC2)c1 23881865 XAKOWLCCCSVTGS-UHFFFAOYSA-N 478.640 1.793 0 40 JDAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1 24527827 RSBKCDYBQUXTFR-GJZUVCINSA-N 494.523 1.578 0 40 JDAB NC(=O)c1c(NC(=O)Cn2c(CN3CCOCC3)nc3ccccc3c2=O)sc2c1CCC2 25426453 LPUNXEQNXAXQTJ-UHFFFAOYSA-N 467.551 1.517 0 40 JDAB CCN1CCc2nc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCO4)sc2C1 32969096 FVZRRAWJDQLRBG-UHFFFAOYSA-N 452.558 1.599 0 40 JDAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)NCc2cccc(OC)c2)c1=O 33140986 WBZSXQPLOBBSFL-UHFFFAOYSA-N 457.556 1.955 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CC(=O)c1ccccc1 56966678 FQIMUDXGJDDENG-UHFFFAOYSA-N 458.522 1.628 0 40 JDAB CCn1cc(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 67338026 AVJIHXFQAJABGB-UHFFFAOYSA-N 482.006 1.848 0 40 JDAB Cc1ccc2c(c1)[C@@]1(CC(O)=Nc3c1c(C)nn3-c1ncnc3[nH]cnc13)C(=O)N2CC(N)=O 95480348 UUZOZEYSQPDXOJ-JOCHJYFZSA-N 457.454 1.265 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cnccn4)CC3)O2)cc1 96036715 XWDFOROFGFXJTO-FQEVSTJZSA-N 462.510 1.528 0 40 JDAB COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)cc1OCC(N)=O 100936471 ZZDRKOOXZFMKPC-DSSHIZETSA-N 493.541 1.148 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222890028 SPYKPFFCEKJYGL-KRWDZBQOSA-N 477.583 1.676 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223990461 DDKHDVOWMZRKJT-INIZCTEOSA-N 491.566 1.743 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 224272229 CLLWFTSECZUPHR-GOSISDBHSA-N 495.623 1.533 0 40 JDAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224659373 OQIJQRYGOJQJDW-OAHLLOKOSA-N 461.515 1.912 0 40 JDAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CN2CCOCC2)C1)N1CCOCC1 257273803 NIGIRPUVFGKYIY-XMMPIXPASA-N 480.005 1.909 0 40 JDAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)nn1C 643574389 UQNQUXAOAQZRCR-LEWJYISDSA-N 470.570 1.156 0 40 JDAB Cn1cccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c1=O 1565556592 WNJOPSCVGPGJQX-NVQXNPDNSA-N 458.518 1.818 0 40 JDAB COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1 2438947 CVXZZNKCWANTLD-UHFFFAOYSA-N 450.527 1.869 0 40 JDAB Cn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nnc1[C@@H]1COc2ccccc2O1 3414035 HYLRERXQWSPWBS-SBUREZEXSA-N 494.533 1.918 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1 8850586 DRJUNSQAXBPNQT-UHFFFAOYSA-N 461.540 1.041 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2)c(C)c1 9576944 DDEZSACZRUPDPC-FQEVSTJZSA-N 459.568 1.782 0 40 JDAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3cccs3)CC2)c1C(=O)O 9723050 WFQPBJDGXFRCCW-UHFFFAOYSA-N 458.539 1.590 0 40 JDAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 10350257 RSDSGKXSLPVNDE-IRXDYDNUSA-N 479.628 1.538 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)c1 10823422 SEBXYMJDDXJUAD-UHFFFAOYSA-N 456.568 1.880 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N3)CC1 12408390 FNXXFPHVMGXKON-NSHDSACASA-N 479.324 1.843 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 12819935 RIHVMRKPKZYTIN-MRXNPFEDSA-N 498.573 1.960 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CCOCC3)CC2)cc1 13005140 IVQKEXYGERUOKQ-MRXNPFEDSA-N 454.545 1.277 0 40 JDAB CC(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)CC1 13112425 ZHEJSEXVWHWDJH-UHFFFAOYSA-N 478.615 1.895 0 40 JDAB O=C1C[C@H](C(=O)Nc2ccccc2F)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=N1 14607008 QQNBEWZWCPNRDD-GOSISDBHSA-N 453.474 1.555 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)c1 14607031 HJQZIAWBIITKJM-SFHVURJKSA-N 455.490 1.848 0 40 JDAB CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20518236 PCOQEQSJMJJEIL-BINBFKAUSA-N 464.497 1.969 0 40 JDAB Cc1ccccc1Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)c(C)n23)n(C)c1=O 22409219 KBBIJERUWIBKDZ-UHFFFAOYSA-N 464.570 1.845 0 40 JDAB Cc1cccc2nc(COC(=O)/C=C/C(=O)OCc3cc(=O)n4c(C)cccc4n3)cc(=O)n12 23223538 YWWAGNVKKAIWOM-MDZDMXLPSA-N 460.446 1.662 0 40 JDAB COc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1OC 29350256 YCUHEOCSDLTQSS-UHFFFAOYSA-N 480.539 1.811 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 31809350 PFDJFIFLGRFNDF-JTQLQIEISA-N 461.327 1.718 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(c3ccccn3)S(C)(=O)=O)cc2)C[C@@H](C)O1 32828602 ILCACWFHCWIXRK-HZPDHXFCSA-N 482.584 1.284 0 40 JDAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 35375386 LBQGFSKAEUWJPY-RKQIXSEDSA-N 463.332 1.234 0 40 JDAB COC(=O)[C@@H](CCSC)NC(=O)COc1ccc2c(c1)OC1(CCN(C(C)=O)CC1)CC2=O 36569766 AOBKBZAPAOGZHG-GOSISDBHSA-N 478.567 1.823 0 40 JDAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCOc2ccc(OC)cc2)cc1 36593809 WTZPSAGNIIOTCR-NHCUHLMSSA-N 453.582 1.866 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222610078 XVSSBFNGPSDMPP-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(OC)c4)C3)C2=O)cc1 225388227 ZQCRMLZFBSDSJW-KNQAVFIVSA-N 451.523 1.262 0 40 JDAB biogenic,in-vitro CN1CCC2(CCCCN(C(=O)CN3CCc4ccccc4C3)CC[C@H](O)[C@H](O)COC2=O)CC1 643579159 VCKMMDUJJJMCSH-BJKOFHAPSA-N 487.641 1.424 0 40 JDAB Cc1cn([C@@H]2CO[C@H](CNC(=O)c3c(O)ncc4c3CCCC4)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O 1615120211 JKWKGFYRYQMVGN-ZAWLATJESA-N 486.525 1.127 0 40 JDAB COc1ccc(Cc2nn3c(=O)/c(=C\c4cccc(OC)c4OC)sc3nc2=O)cc1OC 1450154 HYBLVDWMNMKBHK-XDHOZWIPSA-N 467.503 1.684 0 40 JDAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NC[C@H]1CCCO1 6551815 ISAJEGOVYUQJIU-OAHLLOKOSA-N 460.512 1.919 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1nnc2n1CCCCC2 8919974 YXPUVOJYCJFBJL-UHFFFAOYSA-N 488.570 1.403 0 40 JDAB Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N(C)C)nc(N2CCOCC2)n1 9201995 AFGYXCMMGLXBRT-UHFFFAOYSA-N 450.927 1.310 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c1 9255277 RXKVLQYGGJGKQW-UHFFFAOYSA-N 491.533 1.903 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1 9806613 URCZUZJGKDVIPV-GOSISDBHSA-N 479.986 1.977 0 40 JDAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(c2ncccn2)CC1 9876049 OPCOYYKRKFZRQB-UHFFFAOYSA-N 480.598 1.394 0 40 JDAB COc1ccc(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 10716519 HPUXXESUABSWPM-UHFFFAOYSA-N 460.552 1.931 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 15959142 UVLDJCCGURYQSV-OIBPMIBVSA-N 462.506 1.108 0 40 JDAB biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 16596114 CJLZQZLSIZBRAY-NRFANRHFSA-N 473.551 1.054 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCOCC1)OCCO3 19372821 GMOPKUFCXWRCFB-QFIPXVFZSA-N 460.494 1.756 0 40 JDAB COc1ccc([C@@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)cc1OC 20638566 IVHOKCNBKBNAOZ-HSZRJFAPSA-N 477.569 1.929 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1OC 22246703 ILNNLGPJYVQWRQ-HXUWFJFHSA-N 472.567 1.996 0 40 JDAB COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1Cl 22385893 VTZDYXMGDXKORR-UHFFFAOYSA-N 486.960 1.750 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)c(C)c1 22609454 AOAFLLFMACKVRV-FQEVSTJZSA-N 481.553 1.010 0 40 JDAB Cc1nc2ccccc2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 24760443 QGGCXLUZYNIPOL-UHFFFAOYSA-N 469.567 1.365 0 40 JDAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 24768015 QMSBKYHGDKEGBA-GOSISDBHSA-N 469.629 1.768 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 30868532 RSCRIWVOXHWCMT-INIZCTEOSA-N 488.632 1.327 0 40 JDAB CNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4cccc(OC)c4)c(=O)c3s2)C1 33141144 XRIQPDMUJNCSNM-HNNXBMFYSA-N 470.555 1.140 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccccc2)n(C)c1=O 57120920 JALMJKMQNSDYER-UHFFFAOYSA-N 462.529 1.943 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O 101835638 WMWJVZWAKNXFDZ-IYBDPMFKSA-N 459.547 1.249 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102287975 LEVVLUJWGMSXHK-CALCHBBNSA-N 461.540 1.760 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222889748 LRRWMZSTWPCSKE-KRWDZBQOSA-N 477.583 1.676 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)s1 223126291 IGMKNZUSIWKYAA-UHFFFAOYSA-N 495.402 1.970 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 224507452 NTZQGNBSKVWWJI-IBGZPJMESA-N 469.585 1.953 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@H](C)CCC[C@H]1C 245285700 YOQSNHYWVYTGNP-OAGGEKHMSA-N 454.545 1.847 0 40 JDAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@H](CO)C(=O)O)C3=O 1775963742 BDJOBHCJAFRCME-SEJDAJAPSA-N 489.565 1.671 0 40 JDAB biogenic,in-vitro Cn1cnc(S(=O)(=O)N2CCC3(CC2)O[C@@H](C(=O)Nc2ccc(Cl)cc2)Cn2ccnc23)c1 2055794297 BMWWZBHGIHEVCM-QGZVFWFLSA-N 490.973 1.988 0 40 JDAB COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N1CCN(c2ccccc2OC)CC1 643602 PIDMPEOMFLHHMQ-UHFFFAOYSA-N 464.540 1.939 0 40 JDAB Cc1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n(C)n1 2782752 FMFBTRUGXDXQGH-IAQYHMDHSA-N 466.570 1.033 0 40 JDAB O=C(COc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3352769 XDAYDPNMHFWLSZ-UHFFFAOYSA-N 458.536 1.858 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 3406293 HSFVSRQYHWJGLC-HSZRJFAPSA-N 485.518 1.850 0 40 JDAB Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CC[C@H]3C)n2)c(SCC(=O)O)cc1Cl 5729368 BSQXMHXNJIAHEO-SECBINFHSA-N 471.952 1.978 0 40 JDAB CCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)cc1 9388159 RYKLYOGZKVHKGR-BIENJYKASA-N 452.504 1.986 0 40 JDAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9459915 WWBHSFQLFRDMSQ-AWEZNQCLSA-N 496.592 1.835 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(C)n(C)c3C)c2)CC1 9633991 BBGWSQJEDKCZCT-UHFFFAOYSA-N 461.540 1.534 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O[C@H](C(=O)N1CCOCC1)c1ccccc1 9666773 DORDVQHYRBEWPI-NRFANRHFSA-N 473.551 1.549 0 40 JDAB CCn1c(=O)n(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc21 10414563 YXDXKFFQKWEQDC-UHFFFAOYSA-N 488.566 1.881 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)NCc1ccc(F)cc1 12769866 HEOXTTQLCOKSAC-UHFFFAOYSA-N 486.928 1.951 0 40 JDAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CC(=O)N(c2ccccc2F)C1 12772350 PCWYCHGMGLNDEK-CQSZACIVSA-N 465.478 1.977 0 40 JDAB CCN(C(=O)c1nn(-c2ccccc2F)c(C)cc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12786875 DOSKULSLSXUVNQ-UHFFFAOYSA-N 490.495 1.827 0 40 JDAB O=S(=O)(N1CCCN(S(=O)(=O)N2CCc3ccccc3C2)CC1)N1CCc2ccccc2C1 12810548 SEBYTFPCGYCPTR-UHFFFAOYSA-N 490.651 1.600 0 40 JDAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O 13040466 LZIRXGJEPGQAFY-UHFFFAOYSA-N 474.880 1.967 0 40 JDAB O=C(N[C@H](CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1)c1ccccc1 14201763 WKOBVNNJLONAJP-FCHUYYIVSA-N 455.580 1.879 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)C[C@@H](C)O1 14254898 XIGBFUFKCYEPIT-GASCZTMLSA-N 480.509 1.495 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1 15884156 SNQFJJYIEKRYOA-UHFFFAOYSA-N 469.502 1.869 0 40 JDAB COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cc3cc(C)n[nH]c3=O)cc2)cc1 21351744 XGDBUKZDAIVMKY-UHFFFAOYSA-N 456.524 1.937 0 40 JDAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 24601959 ZETCZEHWUUUFGQ-FQEVSTJZSA-N 483.656 1.585 0 40 JDAB COC(=O)c1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 31773024 HEOWIEJSHPZRTK-HNNXBMFYSA-N 473.550 1.235 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H](C(N)=O)c3ccccc3)c12 32876568 QVKFEIRLRZAKIL-OXQOHEQNSA-N 467.551 1.933 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(N)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 33629008 SEYULPKMWZFFGG-LPRAYXGFSA-N 493.541 1.281 0 40 JDAB O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 36357467 JCKVXZWPWCRMCW-UHFFFAOYSA-N 454.914 1.676 0 40 JDAB CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1 36358614 SFKFWWHNNYRRTM-JXFKEZNVSA-N 462.572 1.693 0 40 JDAB CC(C)NC(=O)[C@H](C)OC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 39996317 UCXUUJAAYHRVDG-SWLSCSKDSA-N 477.377 1.439 0 40 JDAB O=C(Cn1cc(I)c(=O)c(I)c1)NC[C@@H]1CCCO1 49524910 YDTRWMXTELMILZ-QMMMGPOBSA-N 488.063 1.353 0 40 JDAB C[C@@H](NC(=O)[C@@H](N)c1ccccc1)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773744 HNJDRKYMABUISG-JPYJTQIMSA-N 462.554 1.302 0 40 JDAB CC(C)S(=O)(=O)NC[C@H](O)[C@]12CC[C@@H](N(C)C)[C@H](O)[C@](C)(C[C@@H](c3ccccc3)C1)O2 257303899 SJEWMXYFDTZYDH-GSKAWHTLSA-N 454.633 1.852 0 40 JDAB Cc1nn(C)cc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 643559105 METQHUUVSVFQQS-AWEZNQCLSA-N 461.950 1.931 0 40 JDAB Cc1cc(C)nc(NCCC(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)n1 643564168 QSHQHXOYXHOSSS-FQEVSTJZSA-N 488.633 1.716 0 40 JDAB O=C(c1cnccn1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2 3841475 ZYKGCDPEEHRNEL-LSDHHAIUSA-N 469.498 1.838 0 40 JDAB biogenic,in-vitro CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(N)=O 6190720 QDUQKSGRTRCQOP-GDIGMMSISA-N 473.574 1.735 0 40 JDAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCCO)C(=O)c2snc(C(N)=O)c2N)cc1 6973865 MIPGFKUWGNYMRD-SFHVURJKSA-N 475.571 1.458 0 40 JDAB CC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O 8681554 SAVSLMGBKQKUAV-PMPSAXMXSA-N 475.464 1.348 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N(C)CC(=O)O)CC1 8918270 NGHSRXAFOYURQR-SFHVURJKSA-N 485.628 1.177 0 40 JDAB biogenic O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CCN(c2ncccn2)CC1 9125748 PATWKJYZHSSNGL-UHFFFAOYSA-N 472.958 1.966 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2cccnc2)o1 9127589 BDIPYLFFFGBMNI-UHFFFAOYSA-N 491.551 1.892 0 40 JDAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1 9306286 CVQZBFQJJAUUFO-AWEZNQCLSA-N 462.557 1.783 0 40 JDAB COc1ccc(NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 9442519 BJIQOUBCZBXWLX-OAHLLOKOSA-N 455.920 1.908 0 40 JDAB COc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1 9463349 CSJIYRLKMRZPSR-UHFFFAOYSA-N 489.550 1.021 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(Cl)nc1 9717048 XFHMXIFYVNGVPK-UHFFFAOYSA-N 466.947 1.845 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 9764174 PNDMGLBNZAQVDR-HXUWFJFHSA-N 463.943 1.561 0 40 JDAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1 9971109 VTDWVXXBEHYQHT-UHFFFAOYSA-N 468.553 1.978 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)CC1 9981324 GPQZBXPIKQGNJE-UHFFFAOYSA-N 455.533 1.175 0 40 JDAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)cc1 12031173 UGBUZVZMHREIBP-KRWDZBQOSA-N 455.529 1.768 0 40 JDAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 12602897 JVGBMSRRCCIREC-UHFFFAOYSA-N 472.457 1.672 0 40 JDAB CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)CC1 12639348 ZAQGSPTUNUGEOG-UHFFFAOYSA-N 469.489 1.893 0 40 JDAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 13007924 KIQRDMHXUGSLJB-GJZGRUSLSA-N 461.902 1.621 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1 14137478 YYJZRPJOSDGYTF-FQEVSTJZSA-N 464.931 1.996 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(CN2CCCC2=O)c1 14180935 GCKDNMUKKOYGGZ-IBGZPJMESA-N 491.591 1.527 0 40 JDAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 15474008 KTKVBQMIGCLWOR-UHFFFAOYSA-N 458.584 1.950 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2Cl)C[C@@H](C)O1 16044628 VURLGVXRHADVDC-HUUCEWRRSA-N 457.980 1.880 0 40 JDAB Cc1cccc(N2CCN(C(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1 16280069 OVWJHPKEDBPQEJ-UHFFFAOYSA-N 484.622 1.957 0 40 JDAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 17186938 QBAKGFDIEPBEBX-UHFFFAOYSA-N 476.942 1.266 0 40 JDAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCCCN3CCOCC3)cc2c1 19824435 KQFPTRHEXRBOQX-UHFFFAOYSA-N 462.616 1.708 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20611424 SJIZLSKWOMRBFP-BEBLALHPSA-N 455.898 1.650 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)nc1 22201182 SUPBLPQANFJSSU-GOSISDBHSA-N 464.613 1.441 0 40 JDAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 22787162 CGCZTSFTHUBTSW-UHFFFAOYSA-N 479.647 1.332 0 40 JDAB COc1ccc(CCn2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1OC 22808409 SBPNEIBFWPYINJ-UHFFFAOYSA-N 496.568 1.050 0 40 JDAB CCCCN(C(=O)CN1CCN(Cc2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 22917763 HEMNPSXLXZNZPU-UHFFFAOYSA-N 470.618 1.726 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1 34886116 DFVPHMRDSJQUEH-UHFFFAOYSA-N 450.561 1.354 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)O2 38831846 KXBYJWWBQRPTLL-QFIPXVFZSA-N 459.568 1.671 0 40 JDAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 100777887 RZCZBMXJNMINTF-NRKLIOEPSA-N 489.635 1.506 0 40 JDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 101202750 UUEXNVWSKMXLHB-LTDCPUDJSA-N 494.411 1.563 0 40 JDAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)n1 222635156 MELXSZHFWNLXBV-UHFFFAOYSA-N 475.596 1.921 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222894245 NBJFIFNIUUBMJO-INIZCTEOSA-N 465.547 1.759 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1 225087138 AWGNQYKKOQZAJB-UHFFFAOYSA-N 477.564 1.344 0 40 JDAB COc1ccc2[nH]c(=O)c([C@H](c3n(C)c(C)c(C)[n+]3[O-])C3C(=O)OC(C)(C)OC3=O)cc2c1 524733991 KTQVHCXUJOGPHY-KRWDZBQOSA-N 455.467 1.710 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 585145806 OXDDORIXZKUNBF-FSTKTLPDSA-N 486.590 1.373 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(Cc1ccnn1C)CC2 1549168361 VUHHIILSBXPQCB-QFIPXVFZSA-N 451.571 1.918 0 40 JDAB COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)COCC(=O)O)C[C@@H]2C(=O)N3)c(OC)c1 5396176 OWKCYHBDHVPRML-LJQANCHMSA-N 483.477 1.077 0 40 JDAB biogenic,in-vitro COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6136209 RORZBZFLOTUKOE-SFHVURJKSA-N 486.529 1.505 0 40 JDAB Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CCN2CCCCC2)n(C)c1=O 8704315 YDZLBDLOSOFMHV-UHFFFAOYSA-N 455.950 1.797 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(=O)[nH]c1=O 8762696 NJECEZWXAQWMLF-UHFFFAOYSA-N 455.515 1.838 0 40 JDAB Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCCC4)n3)=C2)cc1 9290169 BOWAVGJCASFNLV-UHFFFAOYSA-N 470.555 1.624 0 40 JDAB O=C(CN1C(=O)CCC1=O)Nc1ccc(Cc2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)cc1 9367598 YTJHCNKCBCDJOI-UHFFFAOYSA-N 476.489 1.452 0 40 JDAB COc1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1 9441754 GTDISOALNWKTEI-CQSZACIVSA-N 473.507 1.339 0 40 JDAB CC(C)CN(C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)[C@H]1CCS(=O)(=O)C1 9691903 RKSZTUWATNCYGI-KRWDZBQOSA-N 452.602 1.578 0 40 JDAB COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c(OC)c1 9971978 SFOCJIKVSMPXED-UHFFFAOYSA-N 497.595 1.893 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(NC[C@@H]4CCCO4)nn3)CC2)cc1 10213298 KPWKXITWNPRHRU-SFHVURJKSA-N 460.560 1.537 0 40 JDAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccn2)CC1 10228453 SWNRUACYQVLHOU-UHFFFAOYSA-N 461.563 1.266 0 40 JDAB CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCCC3)cc1 10255171 KEDDRLYJONRFAK-UHFFFAOYSA-N 455.584 1.939 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCOc1ccc(C)cc1 13019037 RAWAQYJAMOZYMZ-UHFFFAOYSA-N 492.550 1.975 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC(C)(C)C)C(C)C)cc1 13503003 CYNMUCMXXLRECC-RXVVDRJESA-N 483.631 1.920 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1cc(OC)ccc1OC 13692649 QVWNIUSQPCUGJV-UHFFFAOYSA-N 498.579 1.690 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14829125 LPTJOTASBXUHDI-UHFFFAOYSA-N 479.580 1.744 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15968721 WPIKQHOXASTHMB-DOWOIAEBSA-N 460.534 1.532 0 40 JDAB biogenic COCCCN1C(=O)[C@@H]2[C@@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022171 GZJBIYXWGMQONE-DICRZQGBSA-N 482.400 1.959 0 40 JDAB O=C(c1ccc(I)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 16689902 GOWXJYUFDNPGJM-UHFFFAOYSA-N 479.322 1.880 0 40 JDAB CSCC[C@@H](C(=O)OCC(=O)NC[C@@H]1COc2ccccc2O1)N1C(=O)c2ccccc2C1=O 23221927 PWECRHKPSCUUKB-QAPCUYQASA-N 484.530 1.904 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)NC(=O)NC1 28648581 GETQPNBATJWRBN-UHFFFAOYSA-N 477.470 1.913 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CCN2CCN(Cc3cn4ccccc4n3)CC2)cc1 32879251 JOOFMYDHRDTNIC-UHFFFAOYSA-N 470.599 1.731 0 40 JDAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 32983288 HJWUNYUNHQQYGD-NRFANRHFSA-N 458.536 1.670 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NCCOc1ccccc1 35301052 SHPKIXFPUWJBNO-UHFFFAOYSA-N 482.400 1.951 0 40 JDAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 36386076 QWPHBALJAVVHOO-UHFFFAOYSA-N 465.583 1.674 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OC)cc2)CC(=O)N3)CC1 38828205 HRGXQPMOTPAMGJ-INIZCTEOSA-N 469.498 1.623 0 40 JDAB COC(=O)c1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1 48986078 AUZZDYQNLBOYBC-UHFFFAOYSA-N 459.462 1.851 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 58164946 IPIZWPYHTFKGJK-UHFFFAOYSA-N 458.584 1.350 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)N1CCC(NC(=O)c2cc(C)no2)CC1 58216271 ZXJMGGXXRCBAIQ-UHFFFAOYSA-N 465.532 1.668 0 40 JDAB Cc1cc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3ccc4c(c3)OCO4)CN(C)C(=O)C2)no1 96113333 LKJYNRPIBONCJD-NVXWUHKLSA-N 456.499 1.775 0 40 JDAB biogenic,in-vitro O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@@H]31 100902003 UEKYUIWOLDXTBV-GSEIQGMRSA-N 457.533 1.779 0 40 JDAB Cc1ccsc1CC1(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O 136753917 VDRWUKBGVSLWJU-IAGOWNOFSA-N 468.579 1.917 0 40 JDAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCOCC2)cc1 224431973 KQSBGHHXYGEYNC-UHFFFAOYSA-N 489.594 1.349 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c2ccccc2O1 226037041 HXYIVBKSORAVLS-IBGZPJMESA-N 464.496 1.292 0 40 JDAB Cc1cnn(C)c1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257204576 AVGWACHASMJBBU-XMMPIXPASA-N 459.566 1.682 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1 408558496 JKHWSRVQYXLZJD-KRWDZBQOSA-N 468.572 1.906 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccccc2)cc1Cl 408626407 YQNIWYOMWBGPRG-UHFFFAOYSA-N 482.002 1.988 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cc(OC)cc(OC)c3)C2)cc1 408673272 ZJBYTEXASOKCTD-OAHLLOKOSA-N 471.466 1.388 0 40 JDAB O=S(=O)(c1ccccc1)N1CCOCCOCCN(S(=O)(=O)c2ccccc2)CCOCC1 616581037 JWRMBFCXYDRQRK-UHFFFAOYSA-N 498.623 1.432 0 40 JDAB CC(=O)N1CCN(C(=O)c2ccnc(C)c2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971329 MAUMANQIYIKFIW-WXFUMESZSA-N 477.602 1.420 0 40 JDAB Cc1ccc(S(=O)(=O)NC(=O)N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 1323632 JVBLVRWDMBOQMH-UHFFFAOYSA-N 480.568 1.418 0 40 JDAB COC[C@H](C)OC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2255542 VDZRRSLODHAWMN-LBPRGKRZSA-N 455.496 1.995 0 40 JDAB Cc1nc2ccccc2c(=O)n1NC(=S)NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 2659989 FPCWFKGFLCDDHB-SFHVURJKSA-N 463.519 1.970 0 40 JDAB CC(C)NC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 3839201 CNZNUNNFJAOPNG-VWPQPMDRSA-N 498.628 1.794 0 40 JDAB biogenic,in-vitro COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O 4099029 FTDSTRQDCPIBEG-FHWLQOOXSA-N 451.589 1.286 0 40 JDAB in-vitro COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)CSC)C(C)C 4201107 IGWPCGALXTWTEX-UHOSZYNNSA-N 480.587 1.463 0 40 JDAB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@@H](n2c(Cl)nc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5004668 IAIDOWZXJABBHA-GEEFMHANSA-N 462.246 1.039 0 40 JDAB CSCC[C@H](NC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)O 5461715 GYNVPWWPWDILSW-FRRDWIJNSA-N 451.611 1.460 0 40 JDAB COc1ccc(-c2nnn(CC(=O)N(CCO)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1 6157219 IUGZPZBXBNTMKI-JOCHJYFZSA-N 479.541 1.365 0 40 JDAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@H]3CC[C@]12C 9065225 NKDFYOWSKOHCCO-YQXYKAGLSA-N 480.642 1.854 0 40 JDAB CC(C)CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1 9119490 CTAOUBZRUDSEKO-GYVBGXKYSA-N 468.616 1.534 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 9314502 DPHQWTIUKDPNRH-IFXJQAMLSA-N 455.939 1.856 0 40 JDAB COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 9440360 UBJRVDMHNVZUDR-UHFFFAOYSA-N 492.594 1.958 0 40 JDAB CCOC(=O)CCCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 9585311 YOZPTFNBLGKAEY-UHFFFAOYSA-N 456.517 1.096 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9600377 QTIWPUQSCUKPQF-NRFANRHFSA-N 489.594 1.443 0 40 JDAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O 9602416 DSOPOGQUNMQUHW-UHFFFAOYSA-N 462.919 1.790 0 40 JDAB CCC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C\C(=O)OCC 9630656 KGEAHOUHVSNXRE-OOSWSDKASA-N 498.548 1.997 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 10251835 JXKPGNZITYKMRN-UHFFFAOYSA-N 456.459 1.356 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccn4)CC3)CC2)cc1 12323239 XFEKWVWGOREUHK-UHFFFAOYSA-N 472.571 1.185 0 40 JDAB COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)NCc1ccccc1Cl)c(=O)n2C 12427936 ZHLNRBZZUMOQNV-UHFFFAOYSA-N 456.886 1.729 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1 12849900 VZQWLKRPMBWXJI-OPAMFIHVSA-N 464.588 1.631 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(CS(C)(=O)=O)c2)c(=O)[nH]c1=O 12859069 CFWPCBPJHSBNRE-UHFFFAOYSA-N 486.550 1.157 0 40 JDAB Cc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1 12979695 AWPNQQGENFOKPY-UHFFFAOYSA-N 489.579 1.621 0 40 JDAB CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565631 MONJPPKOIPRFMG-NRFANRHFSA-N 465.533 1.585 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)CC1 14244550 HNUZTWGBMURTJM-UHFFFAOYSA-N 459.528 1.587 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969093 RMSPDMFROXPINE-GHCZAOPSSA-N 466.925 1.569 0 40 JDAB biogenic COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 20108977 BIERRUOZASGKNZ-UHFFFAOYSA-N 469.491 1.881 0 40 JDAB O=S1(=O)C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 22923859 QKMXOUCPCHRCHG-UGKGYDQZSA-N 496.582 1.312 0 40 JDAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 23817123 KUZBWSDLWGZFFX-FQEVSTJZSA-N 474.602 1.865 0 40 JDAB COc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2)cc1 24601942 MBDXISSADLMZCI-UHFFFAOYSA-N 466.538 1.451 0 40 JDAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)n1 30871870 SGSPUJCWGNYBJE-UHFFFAOYSA-N 475.552 1.991 0 40 JDAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 32957475 JLNFYBABOXMFKU-CQSZACIVSA-N 484.534 1.777 0 40 JDAB C[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)NC(=O)CO2 33119119 IVXBKOWBMMIRSG-FZKQIMNGSA-N 485.518 1.294 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(N)=O)c(OC)c3)C2=O)o1 34835336 LCUDNXCPVRFXBQ-MLPAPPSSSA-N 463.830 1.685 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 34863151 JUIWTLIVAGYSQN-UHFFFAOYSA-N 498.652 1.478 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)c1 34872272 BNYJDBPUHKQEIR-UHFFFAOYSA-N 494.639 1.499 0 40 JDAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(CCc2ccccn2)CC1 36593998 DRDYKJMKGAKKPN-LJQANCHMSA-N 465.510 1.212 0 40 JDAB COC(=O)CCCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1I 40140940 AASAMCXSNABBSI-UHFFFAOYSA-N 454.286 1.225 0 40 JDAB COc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccccc2)cc1OC 48325422 DXOWBQZTQRDLNI-UHFFFAOYSA-N 463.494 1.978 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1 222741569 SNDOOVBSVHASMA-UHFFFAOYSA-N 482.555 1.675 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222857692 DUYAUQVIJWTDAE-INIZCTEOSA-N 480.562 1.610 0 40 JDAB C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@@]4(O)[C@H]5C[C@H](O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5C[C@H]34)[C@@]2(C)O)C1 248332061 IDFMBIWPULRZOJ-WRBTUJAUSA-N 463.659 1.764 0 40 JDAB biogenic,in-vitro C[C@]1(c2ccc(CNC(=O)N3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)cc2)NC(=O)NC1=O 522456977 UXLKNVBBWBMYGP-RUZDIDTESA-N 474.521 1.890 0 40 JDAB C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 618018336 XUSCHXSJQDMHAR-SNRMKQJTSA-N 453.495 1.274 0 40 JDAB CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2cc(Cl)ccc2OC[C@@H](C)N(C)C1=O 643555385 PFOKKBIRPMYMDE-HNJNHCNJSA-N 453.923 1.683 0 40 JDAB O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccncc1)CC2 1548890479 QDKQRGJJUXWLNF-UXHICEINSA-N 486.594 1.139 0 40 JDAB Cc1cc(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc3cccc2c3)no1 2037972652 PVRANVNDPBQKIC-SSGKUCQKSA-N 450.532 1.403 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 1379321 ZKRLBIYKDJLRFS-FQEVSTJZSA-N 481.596 1.415 0 40 JDAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2636838 FTEXUKBBTMVUEE-UHFFFAOYSA-N 482.990 1.818 0 40 JDAB COc1cccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2C)c1 2656321 YLPASHHSOWDLFA-UHFFFAOYSA-N 461.569 1.589 0 40 JDAB Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1 6281101 LNYFUGBRXLMRKA-BEFAXECRSA-N 498.565 1.800 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(Cl)c1 9191344 HQWOOIICCVAEDB-UHFFFAOYSA-N 456.904 1.689 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 10109562 VQOAMYRWPVRDIU-UHFFFAOYSA-N 493.626 1.971 0 40 JDAB CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 10934735 XFJHWUKYAYKNNJ-SFHVURJKSA-N 479.486 1.200 0 40 JDAB CNS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 12678240 ASDSSZRJECWWGT-LJQANCHMSA-N 473.551 1.850 0 40 JDAB COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2C[C@@H]2CCCO2)cc1 12692252 PMXHLBOICBWNIR-INIZCTEOSA-N 498.565 1.875 0 40 JDAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12785764 ORZWICJDEPXEIW-KRWDZBQOSA-N 470.507 1.466 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 13003811 KQXKXTQXGQYVAN-UHFFFAOYSA-N 459.977 1.607 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 14247011 PXVDXIZERHIAHN-HXUWFJFHSA-N 496.655 1.512 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 17815565 RRHSVKJECHTCQF-UHFFFAOYSA-N 484.427 1.498 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1NC(=O)CN1CCOCC1 20109319 XVGMGWJJMBWICK-UHFFFAOYSA-N 462.528 1.725 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2C)CC1 20638939 QPJRZNMANDSCIR-QFIPXVFZSA-N 479.581 1.481 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)CC1 23762148 NYUOLMAZTCIBKZ-UHFFFAOYSA-N 492.642 1.304 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 36625410 PMLCONQSGWIZGX-HSZRJFAPSA-N 471.579 1.914 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)cc1C 102926153 UUTSYUKTBJDOQV-WOJBJXKFSA-N 459.568 1.478 0 40 JDAB COCCCN(C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 105549217 GUUIXMVZBWZEPY-INDMIFKZSA-N 491.633 1.818 0 40 JDAB CS(=O)(=O)Nc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224299084 IERVWWJGOCGKQF-UHFFFAOYSA-N 467.569 1.651 0 40 JDAB CC(C)NCCOc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 2037879733 MYKVNHLXYZQCMB-PMACEKPBSA-N 491.972 1.620 0 40 JDAB CC(C)[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1334461 XBLKEDIHVDFYMV-GCJKJVERSA-N 484.557 1.656 0 40 JDAB COCCNc1nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccccc12 2948645 CNGQPVZNUCGGJT-UHFFFAOYSA-N 475.596 1.787 0 40 JDAB Cc1occc1-c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1N 3446683 WWVCLDCFECRUFC-UHFFFAOYSA-N 462.557 1.186 0 40 JDAB Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccncc1 3450670 YDUGJSBESIQAMP-UHFFFAOYSA-N 463.523 1.592 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 3516592 ADUIIEPPRFBKAF-QHCPKHFHSA-N 450.451 1.890 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1OC 8708308 LRXMYHSYUOCSCX-JOCHJYFZSA-N 490.538 1.360 0 40 JDAB COc1ccccc1-c1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1 8899998 QIATYTPUGCKAPG-UHFFFAOYSA-N 455.540 1.807 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 8965783 QMKOBRNQHFMXIM-DEOSSOPVSA-N 482.493 1.193 0 40 JDAB COc1ccccc1C1=NO[C@H](Cn2c(NC[C@@H]3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)C1 9144943 UTMAYKKUXIWFJL-GJZGRUSLSA-N 468.514 1.226 0 40 JDAB Cc1nsc(N)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9244425 VOXOUDBHUKOLCY-UHFFFAOYSA-N 458.949 1.377 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9435871 YANSKTUACSLMRM-KRWDZBQOSA-N 459.568 1.917 0 40 JDAB COCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1 9497023 RLFCHAIEPJMHBN-UHFFFAOYSA-N 476.946 1.987 0 40 JDAB CC1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)CC1 9518666 XIBGHVFSFIIJHR-UHFFFAOYSA-N 481.600 1.601 0 40 JDAB O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccccn2)CC1 9529901 AUOGUUWZTRHINU-ROUUACIJSA-N 457.581 1.724 0 40 JDAB O=C(OCC(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9631442 HWGQBAOSNYNZCB-UHFFFAOYSA-N 473.551 1.213 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 9764170 YRRSKHWUAFWEIX-OAQYLSRUSA-N 477.970 1.951 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)CC1 9974591 XZOKDWNQYLNDDL-KRWDZBQOSA-N 453.561 1.705 0 40 JDAB C[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1C(=O)c2ccccc2S1(=O)=O 10188071 FLQNRQLYEOBVQU-SNVBAGLBSA-N 465.534 1.872 0 40 JDAB CCOCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3cc(Br)ccc3OC)nnc12 10969993 MZKUSJYGAPOZLU-UHFFFAOYSA-N 477.319 1.556 0 40 JDAB C[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12690030 CKIDHUZRHRUAGT-CQSZACIVSA-N 466.589 1.928 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 13041774 CYHACOVMSOLQCX-KKSFZXQISA-N 451.545 1.134 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)CC1 13117466 PAPRVAOPBCUBEW-AWEZNQCLSA-N 461.544 1.362 0 40 JDAB COc1ccccc1CCNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13690539 QMWMBJKFVQGCST-UHFFFAOYSA-N 452.554 1.919 0 40 JDAB O=S(=O)(c1ccc(Br)cc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 14099762 QRWQPYFALVOTIJ-UHFFFAOYSA-N 466.423 1.876 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 16012658 KSSQZJDNMRKHRM-CCFTVXDOSA-N 459.289 1.794 0 40 JDAB Cc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 18826798 DAUYIXJCEWKFTN-UHFFFAOYSA-N 473.595 1.853 0 40 JDAB CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)NCCN1CCOCC1 20503976 CXYULLQLKTXZHR-OALUTQOASA-N 453.605 1.571 0 40 JDAB biogenic,in-vitro C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(CCOc3ccccc3)CC2)C1=O 23247710 LHJUPMWMEWNRCB-XMMPIXPASA-N 451.527 1.181 0 40 JDAB O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23701645 AIWUQDOOYWDKGY-UHFFFAOYSA-N 451.552 1.770 0 40 JDAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O 33141013 PBYSAGMPLMRUKR-UHFFFAOYSA-N 482.610 1.979 0 40 JDAB Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN3C(=O)c3cccs3)CC2)c1 40156134 LGIKUPXFKBNCFX-MRXNPFEDSA-N 463.581 1.900 0 40 JDAB COc1cn(CC(=O)NC2CCN(Cc3ccccc3)CC2)c(CN2CCOCC2)cc1=O 95477619 YNLRAIRZRNTUIT-UHFFFAOYSA-N 454.571 1.470 0 40 JDAB CC(C)CN(C(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 101636611 NVAWASFEMMTIFR-OAGGEKHMSA-N 459.547 1.104 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)CC1 225273397 RNMFBJAPYDZZRW-HNNXBMFYSA-N 465.959 1.846 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 225754890 KIRGZHZICMPEGJ-UHFFFAOYSA-N 452.486 1.486 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccc(C)cc2)cc1 260719689 LRJKXMSXQCMUSE-GOSISDBHSA-N 461.584 1.929 0 40 JDAB COCCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1C 408608627 RPWNNKSAOOIQIQ-UHFFFAOYSA-N 464.496 1.745 0 40 JDAB O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CCCn2cccn2)CCO1)N1CCOCC1 585285042 NPIPJJXDLFKIIY-XMMPIXPASA-N 474.533 1.728 0 40 JDAB C[C@@]1(c2cccc(C(=O)N3CCO[C@@H](c4ccc(S(C)(=O)=O)cc4)C3)c2)NC(=O)NC1=O 1641223641 WDTOFJAJKIATFZ-GCJKJVERSA-N 457.508 1.358 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 8724079 GZZYIKLGZNRSEE-UHFFFAOYSA-N 462.572 1.473 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc(Br)ccc2O)C1=O 8883420 REHABHFJBBHOET-IBGZPJMESA-N 462.256 1.810 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)Nc3nccs3)C2)cc1 9183943 UUDYOBGFJMRNTE-KBPBESRZSA-N 452.558 1.696 0 40 JDAB Cn1c(Cc2cccs2)nnc1SCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 9223297 PBTCWYSIEUHZDT-UHFFFAOYSA-N 482.591 1.933 0 40 JDAB C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9376698 JPJISUXIPSVCJF-MRXNPFEDSA-N 471.583 1.361 0 40 JDAB NC(=O)c1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 9492324 FHCZSRKCALCMHL-UHFFFAOYSA-N 478.958 1.691 0 40 JDAB O=C(NCCCn1ccnc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 9828858 ZLNCLTWQSNLMKN-OAQYLSRUSA-N 450.543 1.662 0 40 JDAB Cc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 11406097 WXTTWTQQXOPYAM-MRXNPFEDSA-N 490.534 1.779 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2nc3c(s2)C[C@H](C)CC3)cc1C 11448894 OXUBQVLJEVKNEH-GFCCVEGCSA-N 450.586 1.918 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)N(C)C 11998027 DGCJUJRPQAKTSX-HOCLYGCPSA-N 455.558 1.482 0 40 JDAB O=C(OCc1nc2ccsc2c(=O)[nH]1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12568226 XLAMDYPQAIQKDO-UHFFFAOYSA-N 491.547 1.900 0 40 JDAB CCCCc1noc(COC(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)n1 12602368 QHQALGHQAZNMEQ-UHFFFAOYSA-N 496.524 1.523 0 40 JDAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1)N1CCCC1 12691597 ANUDFPPOGFHQJY-UHFFFAOYSA-N 496.633 1.814 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)NCC(=O)O)CC2)cc1 12867115 BVUDDTMEBCJQFM-NRFANRHFSA-N 487.578 1.324 0 40 JDAB biogenic CNS(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1Cl 12925986 GDBZRANHNMVBRE-UHFFFAOYSA-N 461.949 1.759 0 40 JDAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 13129606 ZZLCFTCGJVJWDT-UHFFFAOYSA-N 476.942 1.997 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC1(N3CCOCC3)CCCCC1)n2C 14071348 OGNYXAGSPQTWQD-UHFFFAOYSA-N 491.658 1.908 0 40 JDAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCC(N)=O 16195363 OSEIIHVOLNNDJW-UHFFFAOYSA-N 472.361 1.302 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20032376 VXBWYHMJQDGSEO-UHFFFAOYSA-N 481.596 1.417 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 20483069 NGPGHKPIONBFOR-INIZCTEOSA-N 499.636 1.808 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 20610763 RBPAMSGCBPOMDZ-NFKNRIAWSA-N 455.898 1.650 0 40 JDAB COc1ccccc1OCCNC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 22639139 KVANHGJCEAOVQS-UHFFFAOYSA-N 461.540 1.357 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccnc(N2CCOCC2)c1 25291033 QQTHOMIZHBZIHL-FQEVSTJZSA-N 478.640 1.943 0 40 JDAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C1=O 35344143 QGMGGPMMDJKUHQ-HHHXNRCGSA-N 491.592 1.764 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCC(=O)N(C)Cc2ccsc2)cc1C 39983554 SYITVTDEZDZYQZ-PKOBYXMFSA-N 466.581 1.691 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67689588 WMOCMOQBNALHMQ-JOCHJYFZSA-N 498.536 1.926 0 40 JDAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1 72191523 DAZPUHRYTVPPLP-QGZVFWFLSA-N 485.522 1.716 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC[C@H]1CCCO1 101484543 LKHZOJJQNVPHTN-IMBTUZDBSA-N 469.579 1.710 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 225559495 FKPTWVOCFGGKRU-HXUWFJFHSA-N 497.595 1.287 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 226076791 UMADEGOYZVKLHX-LJQANCHMSA-N 479.624 1.799 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccccc2N2CCOCC2)[C@H]1c1ccccc1 257257164 KOIAILNYCSDJQJ-GVUKDKGQSA-N 493.608 1.870 0 40 JDAB O=C1N[C@@H]2CN[C@@H](C2)C(=O)NC[C@H]2O[C@H](CCOc3cc(C4CCCC4)ccc31)CC[C@@H]2O 514287629 RRXKIVRJPWFKPZ-LUEXDFBHSA-N 457.571 1.612 0 40 JDAB C=CC(=O)N(C)CC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1 1631167093 VZODPUIEQQOHKO-UHFFFAOYSA-N 450.380 1.378 0 40 JDAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3443073 HRXXZHKUOQJUSX-WIRORWGXSA-N 497.573 1.956 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@H]2CCCO2)cc1 4409243 ZRIPGLOQKURICT-GOSISDBHSA-N 481.596 1.745 0 40 JDAB COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(=O)c2c(O)c1OC 4972303 CXVSHWFUBVZVSW-PWVCAFFQSA-N 476.434 1.095 0 40 JDAB biogenic CN(C(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)C1(C(=O)NC2CCCCC2)CCCCC1 8876636 DXFCKHCUUUHMCM-MSOLQXFVSA-N 453.605 1.731 0 40 JDAB biogenic CCn1cnc2c1c(=O)n(CC(=O)NC[C@@H]1COc3ccccc3O1)c(=O)n2Cc1ccccc1 9314742 OUDJUKUGVFGGFV-GOSISDBHSA-N 475.505 1.384 0 40 JDAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1 9660602 JPBBXQHTMFUFSC-UHFFFAOYSA-N 474.473 1.660 0 40 JDAB CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9793492 FRAAEGYFGUQSGC-OAHLLOKOSA-N 468.601 1.464 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(C)C 10790851 QYGITJKOGNUPHO-CYBMUJFWSA-N 464.496 1.901 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCCC1 11997770 YXOXSTYCYNFRBV-KRWDZBQOSA-N 467.569 1.770 0 40 JDAB Cc1nc2sc(C(=O)OCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)c(C)c2c(=O)[nH]1 13069057 FNCOEXVYBKRYQH-UHFFFAOYSA-N 495.517 1.132 0 40 JDAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1)NC[C@H]1CCCO1 13503174 YGLISYANKNBAEZ-QGZVFWFLSA-N 457.980 1.685 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CC1 14245704 PPQXTIZIVKCXFX-JOCHJYFZSA-N 473.555 1.339 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1C(=O)NC1CC1 15084526 SIFUHLTXBSROQX-UHFFFAOYSA-N 459.524 1.617 0 40 JDAB Cc1cccc(N(C)S(=O)(=O)c2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)c1 15674594 UZRRIVOUHMTVLB-UHFFFAOYSA-N 471.520 1.906 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022315 GEKOQHMRFTZDPZ-PDFGSZSQSA-N 462.481 1.917 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H]([C@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 16033036 RABFXJCHUUYKPR-SLCVKKPGSA-N 453.926 1.992 0 40 JDAB COc1ccccc1N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)CC1 19797029 FRXPVAVGLXHAQI-UNMCSNQZSA-N 464.609 1.765 0 40 JDAB CC(C)CN(C(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 21916657 KANJKCWLQMALEU-UHFFFAOYSA-N 483.573 1.132 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 23705077 XOSVXZLEKLNKAC-OAQYLSRUSA-N 491.635 1.324 0 40 JDAB COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1OC 25401622 ZCNFURLXGJYTSV-UHFFFAOYSA-N 491.566 1.810 0 40 JDAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2N)c(OC)c1 32957284 YVEPCLNGSCEGLS-UHFFFAOYSA-N 492.583 1.657 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC[C@H]2CCCC[C@@H]2C1 35392938 HVTNNPSKCGBUPV-RTBURBONSA-N 463.600 1.803 0 40 JDAB CN(Cc1cccc(F)c1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36386791 FJAHVGUZMGJNFI-UHFFFAOYSA-N 477.558 1.952 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 36625543 IFRMNPUTNZOZOA-QFIPXVFZSA-N 481.530 1.794 0 40 JDAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(CC(=O)Nc4ccc(C)cc4)CC3)nc2N)cc1 71772083 DQNQUHJHRAZLTO-UHFFFAOYSA-N 496.593 1.969 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 224062776 QDUGGOKVDOHZEE-UHFFFAOYSA-N 480.977 1.870 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224342937 WNEIZNWYSCVLPA-UHFFFAOYSA-N 458.533 1.976 0 40 JDAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 408549224 RCZPOJXQDDEGFR-ONNFQVAWSA-N 492.076 1.741 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1 408582216 BWMFEUSOXJUEQZ-LBPRGKRZSA-N 450.469 1.574 0 40 JDAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)C(=O)N1CCOCC1 408609388 STVBRHZZLQLMOY-LJQANCHMSA-N 459.568 1.824 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2)cc1 408621691 PFCCIYFQOLGANX-UHFFFAOYSA-N 461.584 1.725 0 40 JDAB COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 408658895 RWRKITUVJYPYEH-HNNXBMFYSA-N 468.466 1.329 0 40 JDAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2nc3cc4ccccc4cc3[nH]2)C1 585291639 SUFCFSOZFPSSRO-GGAORHGYSA-N 452.536 1.602 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2c(C)oc3c2CCCC3)CCCCOC[C@H](O)[C@@H]1O 643585286 VWWTXQXHSCIUSW-SSPYTLHUSA-N 480.602 1.695 0 40 JDAB COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)Nc2cncc(OCC(F)(F)F)n2)C1=O 1130935372 UDSRSUFCQJNWFM-GOSISDBHSA-N 453.377 1.832 0 40 JDAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)N1CCOCC1 922624 UCPBZEBVUJFWGL-UHFFFAOYSA-N 469.560 1.358 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(=O)OC)[C@H]1c1cccs1 1833215 LBBHWOPBFYWEFD-ZVHGMHCTSA-N 474.585 1.673 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2cccc3nsnc23)c1C 2657617 KYLIOCPJFDEGQD-LBPRGKRZSA-N 494.551 1.906 0 40 JDAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCO2 3316591 SBUDHCLQEAMRQE-UHFFFAOYSA-N 476.507 1.551 0 40 JDAB Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C 9012496 UPYPNOOIMLMSFR-UHFFFAOYSA-N 465.341 1.491 0 40 JDAB CC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1c[nH]c2ccc(F)cc12 9088099 BAEYQTXIIJMHKG-SFHVURJKSA-N 453.352 1.246 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 9667741 YFKLQYAVGSUNPV-UHFFFAOYSA-N 463.512 1.586 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)c2)CC1 12683709 UBMNSFSJQMFDER-UHFFFAOYSA-N 484.578 1.596 0 40 JDAB CC[C@@H](C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1 12866725 MLBRJGIRSWWFGW-HXUWFJFHSA-N 494.548 1.884 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C1 12943011 XPELJPXVPLYBOG-PDFOZTTASA-N 466.556 1.531 0 40 JDAB Cn1cccc1C(=O)NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14083551 SYOTZQRACRJZIU-UHFFFAOYSA-N 454.918 1.303 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 14162974 CXZDIJCAYIKMRP-SFHVURJKSA-N 494.639 1.216 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 15957699 YUVYOMNLDQYVSI-SYSFZUQMSA-N 466.925 1.835 0 40 JDAB biogenic O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 18230251 SWAVIKPKTMSASE-UHFFFAOYSA-N 459.528 1.133 0 40 JDAB Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(CC(=O)Nc3ccccc3F)c(=O)n(C)c2n1 19625669 LAIRPODFCPUIIP-UHFFFAOYSA-N 453.474 1.808 0 40 JDAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20032710 MGPBQFBTJABCQH-UHFFFAOYSA-N 497.639 1.875 0 40 JDAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1 20117001 UWTFZRMMMUKEIU-UHFFFAOYSA-N 452.511 1.199 0 40 JDAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccccc2F)CC1 20816380 MXTSMACBPWDSMN-UHFFFAOYSA-N 453.522 1.250 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)C1=O 24768173 CNLKTMYUXAEHPJ-XOBRGWDASA-N 462.553 1.647 0 40 JDAB CC(=O)O[C@@H]1[C@@H](Oc2ccc3c4c(c(=O)oc3c2)CCC4)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 24984435 RJBASIZMRLVZKT-CUDBPUKSSA-N 460.435 1.812 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cc(C(N)=O)c2ccccc21 40157949 JQTBCKWVUCKNRN-UHFFFAOYSA-N 456.524 1.708 0 40 JDAB COCCN(C)C(=O)[C@@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 58378429 BEPDJBXKQYLRRJ-MOPGFXCFSA-N 451.589 1.431 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NC[C@H](O)c1ccccc1 101483565 BUAROLWKYNSYLV-DWLFOUALSA-N 473.595 1.737 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225599913 WJYSWKIHWIHPEM-UHFFFAOYSA-N 489.594 1.951 0 40 JDAB Cc1cc(C)n(CCOc2ccc(CN3C[C@@H](O)[C@](O)(CNC(=O)c4ccccn4)C3)cc2)n1 585269983 ABRMMBQDWSXZNC-NOZRDPDXSA-N 465.554 1.312 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1 3384282 HOLPRLLNLQGNLA-SFHVURJKSA-N 478.548 1.438 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 4355175 VXLZULRHUBHIQU-INIZCTEOSA-N 477.568 1.933 0 40 JDAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2ccccc2F)CC1 8724577 CTXLZWPMXUPVQF-UHFFFAOYSA-N 453.522 1.265 0 40 JDAB COc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1OC 8748578 WSQYMZWVOCECFF-UHFFFAOYSA-N 483.493 1.245 0 40 JDAB COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccncc3)CC2)cc1 8990609 WRRWHAJOMLRHLE-ZJRDLVKKSA-N 488.610 1.996 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1cn2ccccc2n1 9114043 XZPCGPVBSBUQAC-UHFFFAOYSA-N 469.523 1.733 0 40 JDAB COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9304023 MXYTVXUCPNGTHJ-GMAHTHKFSA-N 487.622 1.968 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)N(C)CC(=O)Nc1ccc(C)cc1)c(=O)n2Cc1ccccc1 9492415 IOYXBLOFQCYCFR-UHFFFAOYSA-N 488.548 1.833 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9875261 ZNFWTNBYSYOYSU-QGZVFWFLSA-N 487.669 1.917 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(-n4cccn4)cc3)c2)CC1 10222376 RHYDKDJTVUOQPP-UHFFFAOYSA-N 481.578 1.698 0 40 JDAB COc1ccc(C(NC(=O)CN2CCC(NS(C)(=O)=O)CC2)c2ccc(OC)cc2)cc1 11104984 DKRKFUAXIHTFIM-UHFFFAOYSA-N 461.584 1.923 0 40 JDAB CCn1c(CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 12547952 LHDLOVCFVMPBQC-UHFFFAOYSA-N 490.586 1.525 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H]1COc3ccccc3O1)n2C 12585274 DOKIXVVEJJEGQT-OAHLLOKOSA-N 458.540 1.712 0 40 JDAB O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12590498 UOMAROQPUOQHNO-UHFFFAOYSA-N 458.569 1.226 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1 12681705 QUFUOCRXPVFEKX-UHFFFAOYSA-N 465.539 1.539 0 40 JDAB CCOc1ccc(OC[C@H](O)Cn2c(=O)c(=O)n(CC)c3ccc(S(=O)(=O)N(C)C)cc32)cc1 12943887 AOSQNHPTQRVSLC-MRXNPFEDSA-N 491.566 1.272 0 40 JDAB Cc1noc(C)c1S(=O)(=O)NCc1cccc(CNS(=O)(=O)c2c(C)noc2C)c1 13042382 RIAQHSMLASFLOS-UHFFFAOYSA-N 454.530 1.853 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCCc2ccccc2)C[C@H]2CCCO2)cc1 13502909 XLALLJMKWVDLBL-OAQYLSRUSA-N 473.595 1.640 0 40 JDAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O 13711306 IBJVLGAFLYBYHB-HXUWFJFHSA-N 481.596 1.891 0 40 JDAB Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1 15911761 VRPIXENGKDELMC-UHFFFAOYSA-N 451.574 1.956 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 15956657 MARVFLGYQKGNLD-NZQNYPKQSA-N 452.898 1.526 0 40 JDAB biogenic Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15968727 WPIKQHOXASTHMB-KKSJDHSTSA-N 460.534 1.532 0 40 JDAB biogenic CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(OC)cc1OC 19817865 DDMPJXIGSKOLFS-MSOLQXFVSA-N 462.503 1.184 0 40 JDAB Cc1ccn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)nc2c1 23761389 SSZVEESFDZHKNC-UHFFFAOYSA-N 470.551 1.671 0 40 JDAB NC(=O)CCN(C(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F)c1ccccc1 32837587 YYYCFUJIJPEWBS-GOSISDBHSA-N 477.514 1.431 0 40 JDAB CCCN(C(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl)[C@H]1CCS(=O)(=O)C1 32967124 SWFXMGNGACGLNL-INIZCTEOSA-N 492.063 1.706 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)ccc12 36353957 BWAZIXXSFLWCIY-LTDCPUDJSA-N 454.483 1.849 0 40 JDAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21 36359309 MIZWBPASCCTTKR-NRFANRHFSA-N 457.508 1.858 0 40 JDAB COc1cc(NC(=O)C[C@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC 36365080 HEDCIHSHVIMERV-INIZCTEOSA-N 463.512 1.230 0 40 JDAB CCn1cc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C2)c(C)n1 57744010 DSJYPHVBTSGZJU-UHFFFAOYSA-N 460.535 1.563 0 40 JDAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC 67287421 UOWXQHRDFWTJHW-OAQYLSRUSA-N 462.547 1.521 0 40 JDAB Cc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1C 224217346 KFUVKSQLDLFOSB-SFHVURJKSA-N 497.639 1.903 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 239425644 UXRGMYFQEBYUQU-SQDZQZBLSA-N 505.476 1.136 0 40 JDAB CCN([C@H]1CCOC2(CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)C1)S(C)(=O)=O 257289883 QAOPFGYESDQAPU-INIZCTEOSA-N 465.576 1.090 0 40 JDAB COCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCO3)c2)C1 514351135 FUEYIFCHZDWHJZ-DUXKGJEZSA-N 460.575 1.668 0 40 JDAB CNC(=O)C12CCCCN(C(=O)CN3CCN(C)CC3)CCOc3ccccc3C(=O)N(CC1)CC2 643574072 AJVYBZUGRAHSMZ-UHFFFAOYSA-N 499.656 1.294 0 40 JDAB CC(=O)N1CCN(Cc2c(C)n[nH]c2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971363 WXLJUNAULJNJFP-WXFUMESZSA-N 468.639 1.641 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 1373878 JCBLEZHNPKRVGC-UHFFFAOYSA-N 468.514 1.794 0 40 JDAB CSc1ccccc1NC(=O)CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 3389474 HGRNKBNEABVCKI-UHFFFAOYSA-N 481.578 1.653 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 9282846 QMEPLNKGAMRPJE-CYBMUJFWSA-N 479.580 1.740 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccnc2)c(C)c1 9519496 GLLOLDHWNOLMRM-IBGZPJMESA-N 460.556 1.177 0 40 JDAB NC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)sc2c1CCCC2 12568736 UCILSJOMGQWJNS-QFIPXVFZSA-N 454.508 1.894 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13129882 RETSJDIUGJXCCM-CQSZACIVSA-N 487.003 1.321 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc2c(c1)OCO2 14401004 HXXPUONKQNCPJY-UHFFFAOYSA-N 475.523 1.683 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)[C@@H](C)N1C(=O)c3ccccc3C1=O)CC2 18348789 ZDUFFIARSKVKFB-CQSZACIVSA-N 452.463 1.816 0 40 JDAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c(OC)c1 22333782 UIAJHTCPCZVCDS-CQSZACIVSA-N 470.569 1.751 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 22913914 GKLLDLYCRIEXGM-UHFFFAOYSA-N 459.547 1.126 0 40 JDAB Cn1cnc2c1c(=O)n(CCCN1CCN(CCOc3ccc(Cl)cc3)CC1)c(=O)n2C 22926938 JYTUPEBRLHFSQM-UHFFFAOYSA-N 460.966 1.174 0 40 JDAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCCN3CCOCC3)cc2c1 26099884 DQJOSAWARQUQGV-UHFFFAOYSA-N 487.670 1.568 0 40 JDAB Cc1nonc1CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1 36365915 XXAGYDGIFWMGBY-OAQYLSRUSA-N 470.486 1.606 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 107913773 XIORALMPLAEYAS-SMOZNVCYSA-N 467.909 1.934 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1CCOCC1 225694211 QNUZEFBZJLWRGJ-UHFFFAOYSA-N 453.605 1.641 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 408564135 YEXAQXXPMHYHFY-UHFFFAOYSA-N 467.569 1.835 0 40 JDAB CN1CCN(CC(=O)N2CCC[C@H](O)C2)CCOc2ccccc2Oc2ncccc2C1=O 643575110 BEAFFDCQEDDDSX-SFHVURJKSA-N 454.527 1.624 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2ccc(C(C)C)cc2)CCCCOC[C@H](O)[C@@H]1O 643585197 SKFNNUCZVKVTIH-GNKBHMEESA-N 493.645 1.836 0 40 JDAB CN1C(=O)[C@H]2C[C@@]3(O[C@H]1c1nc4ccccc4c(=O)n12)c1ccccc1N1C(=O)C2(CC2)N[C@@H]13 1772591294 RTCAZLZSGMOEKY-AYALFZQESA-N 455.474 1.533 0 40 JDAB CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccccc1OC)O2 1399631 AESMLIDARTTYSN-LJQANCHMSA-N 468.553 1.332 0 40 JDAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 8687820 DTTAPIWREMGQRB-KKSFZXQISA-N 495.985 1.260 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(=O)n3c(nc2c1)CCC3 9283267 DIGSLBWZYJPHSW-UHFFFAOYSA-N 496.545 1.033 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1C 9577455 VUXMFMBAMSOHOI-FQEVSTJZSA-N 479.530 1.312 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1 9662665 CEQVHHZBHMVPGZ-SFHVURJKSA-N 460.439 1.789 0 40 JDAB O=C1CN(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)c2ccccc2N1 9782013 CCTOHKMUFQWWHK-UHFFFAOYSA-N 488.547 1.926 0 40 JDAB Cn1cnc2c1c(=O)n(CCCSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c(=O)n2C 12604299 ZRTSSAQRZYRQOW-UHFFFAOYSA-N 482.448 1.490 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)cc1 12876589 NBQYOHCHJWDYLF-CYBMUJFWSA-N 485.613 1.428 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3)CC2)cc1 13371710 LUOJUSDULZDMBP-SFTDATJTSA-N 450.582 1.457 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(C(C)C)n[nH]1 13527321 XJZJPLRIWMWGIJ-UHFFFAOYSA-N 455.562 1.688 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCCc1ccc(F)cc1 13688794 MVHIEGCNUFVPRC-ZDUSSCGKSA-N 456.517 1.668 0 40 JDAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCC4(CC3)OCCO4)cc1O2 13693665 TVRBECCVDQQBLG-UHFFFAOYSA-N 458.511 1.777 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cc(OC)ccc1OC 13732889 XRBBAZJJYOQDMR-UHFFFAOYSA-N 470.525 1.970 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(-n4cccn4)nc3)CC2)cc1 14245268 DQISKGRRNYURFT-UHFFFAOYSA-N 497.533 1.160 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O 14655464 BPXLQGSJRCBNDR-UHFFFAOYSA-N 481.550 1.122 0 40 JDAB C[C@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc23)C[C@H](C)O1 16837410 JQJJKGOMUZUBIV-YRXWBPOGSA-N 491.610 1.687 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1Cl 19820905 HRPXDJKAUHADRZ-GOSISDBHSA-N 487.944 1.047 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 20030603 DHUZHBUNTRXEID-UHFFFAOYSA-N 465.597 1.974 0 40 JDAB CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 20566225 KYYNHGHVZPJXQA-OAQYLSRUSA-N 462.506 1.699 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1Cl 22246749 OIXFKKZKKGBYNP-IBGZPJMESA-N 479.986 1.962 0 40 JDAB COc1ccc([C@H](CNC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)N2CCCCC2)cc1 32902058 MAZQBRMEZZIFNU-FQEVSTJZSA-N 451.527 1.598 0 40 JDAB CC(C)CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32985920 ITRRAOGCMAJWTC-UHFFFAOYSA-N 474.521 1.717 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(OC)cc4OC)c(=O)c3s2)CC1 67225872 IPHXGRSRCUMBBU-UHFFFAOYSA-N 458.544 1.651 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccc(Cl)cc2)n(C2CC2)c1=S 104195431 SZVBIROHPYNPTI-RXABAKJHSA-N 484.962 1.098 0 40 JDAB CCOc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224714416 AVATWUAPHXFCGC-UHFFFAOYSA-N 461.584 2.000 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOCc1ccccc1 225145593 FVRYTKNOOODOTQ-UHFFFAOYSA-N 462.568 1.982 0 40 JDAB COCCCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 225900848 ZOWDJICKPQDSKN-UHFFFAOYSA-N 471.631 1.963 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O 248266007 OFABGOUYXWMBSP-SFFNPBHPSA-N 462.591 1.384 0 40 JDAB Nc1nc(N)c2c(n1)O[C@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)C1)C2 257298869 RNOOJQNDBSDNQR-XMMPIXPASA-N 461.478 1.853 0 40 JDAB O=C(CN1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1)Nc1ccccc1N1CCOCC1 257344772 ZYPWQPCTMMXHDH-MHZLTWQESA-N 479.625 1.721 0 40 JDAB CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O 643562513 OOGRMXKMYAMURM-NZQKXSOJSA-N 480.565 1.183 0 40 JDAB CC(C)Cn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 2661258 MZJLWABMBHXDMI-AWEZNQCLSA-N 496.615 1.298 0 40 JDAB COc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc32)cc1 3255047 CQVMQOXYSKNQED-UHFFFAOYSA-N 451.508 1.989 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 3359537 SQEUMXMTVNQJQY-UHFFFAOYSA-N 476.507 1.583 0 40 JDAB CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(N)=O 6190727 QDUQKSGRTRCQOP-NIKGAXFTSA-N 473.574 1.735 0 40 JDAB CC[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C 9431626 ZHQZTOVPVWKESO-WPKBUWHJSA-N 470.935 1.406 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9600378 NKTDYBVYRFIZJD-HXUWFJFHSA-N 475.567 1.400 0 40 JDAB CN(C)c1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)n1 12509378 MVBSIZMLXOEJSR-UHFFFAOYSA-N 454.512 1.628 0 40 JDAB CC(C)CN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12869581 ZQVIGKUOUNEIGJ-MWTRTKDXSA-N 471.583 1.610 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1 12901105 COCQOSAIMMRYSK-UHFFFAOYSA-N 470.573 1.581 0 40 JDAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 12983792 WFMOMYKUASMEQX-GOSISDBHSA-N 479.628 1.443 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O 15553958 QSKMBGIXTLVXFJ-UHFFFAOYSA-N 455.437 1.496 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 18160300 BJTYKMSBJUTKTO-PMACEKPBSA-N 459.568 1.819 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1CCN1CCOCC1 22406702 NJNPKCQFSNVURR-UHFFFAOYSA-N 464.570 1.731 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2C/C=C/c2ccccc2)n(C)c1=O 22457668 ZSFHLXWIOPAWAI-UXBLZVDNSA-N 488.548 1.698 0 40 JDAB CN1CCN([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccc3c(c2)OCO3)CC1 22798382 XMWUMJKBEMYCGF-GOSISDBHSA-N 461.540 1.454 0 40 JDAB CCN(CC)[C@@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)Cc1ccccc1 31657810 MCLQQYZYLMSHSD-OAQYLSRUSA-N 455.603 1.917 0 40 JDAB CC(C)COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)cc1 48285939 NSUMWBZIZTYGHN-LJQANCHMSA-N 474.645 1.622 0 40 JDAB COC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C(=O)OC)c1C 97569682 DOAHJZHVYZRGEU-VXGBXAGGSA-N 478.479 1.063 0 40 JDAB COc1ccc(C)cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224715129 LVVJLLIQQOLSJC-UHFFFAOYSA-N 461.584 1.918 0 40 JDAB NC(=O)NCCC[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)O 256028008 NWKXGJPCFKOALD-GOSISDBHSA-N 453.451 1.857 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1OC 408650045 AGQVKWFFPVZSNR-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O 408652160 FNGROYNTTTWMQF-MRXNPFEDSA-N 453.451 1.573 0 40 JDAB COCC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3 2037819019 DYCVIYRRPLDTFD-XPWALMASSA-N 483.609 1.840 0 40 JDAB COc1ccc2c(c1)c(Cc1c(O)n(C)c(=O)n(C)c1=O)cn2S(=O)(=O)c1ccccc1 1395472 SFPZACPXVBKTKI-UHFFFAOYSA-N 455.492 1.581 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Sc2ccc(N(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4830658 WXAXEFOUFFNUKL-AANPDWTMSA-N 483.539 1.928 0 40 JDAB CCOc1ccc(-c2nc(SCC(=O)N3CCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 8899615 LZPLCZXUKZGBDS-UHFFFAOYSA-N 455.540 1.807 0 40 JDAB O=C(CNc1ccccc1N1CCCC1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9208154 UYYKKLGLKXKBBU-UHFFFAOYSA-N 458.540 1.885 0 40 JDAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 9501344 BQXXUVOXHWQOJT-QHCPKHFHSA-N 477.481 1.207 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)c1 9577757 UJHGXRXFPATBAZ-QFIPXVFZSA-N 473.595 1.906 0 40 JDAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(C(=O)OCC)CC3)nnc12 9635564 ISDFIFKFUYFVDZ-UHFFFAOYSA-N 458.544 1.847 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2Cc2cccs2)C1=O 12700933 SSQBMNJLICPBCS-IBGZPJMESA-N 457.541 1.764 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12791987 DWCCMDJKEQQEEW-QHCPKHFHSA-N 499.589 1.904 0 40 JDAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)ccc23)cc1 12867739 YLWNKQZQXPFSHV-IBGZPJMESA-N 483.477 1.865 0 40 JDAB biogenic CN(CC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)CC(=O)Nc1ccccc1C(F)(F)F 12996028 MTTIDDZDNXSXMN-UHFFFAOYSA-N 451.405 1.412 0 40 JDAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 13063371 CAVDMPQGNDMBLN-UHFFFAOYSA-N 464.569 1.783 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 13102620 ZXSQCYVLHXZNEA-QHCPKHFHSA-N 470.551 1.128 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O 15940793 IPKAARCMHQHUIU-UHFFFAOYSA-N 474.606 1.930 0 40 JDAB C[C@@H](OC(=O)C1=NN(C)C(=O)CC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 17734254 BOIRDTTUXLTGSE-CYBMUJFWSA-N 484.962 1.993 0 40 JDAB CSCC[C@H](C(=O)OCC(=O)N1CCN(c2ncccn2)CC1)N1C(=O)c2ccccc2C1=O 18273226 KUYKGWHNSPEUBG-GOSISDBHSA-N 483.550 1.086 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3c(c2)OCCCO3)c(=O)[nH]c1=O 19618296 GXTIDZSTUNJPCH-UHFFFAOYSA-N 466.494 1.774 0 40 JDAB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19972812 PCXJXHLLQWLNBU-OAQYLSRUSA-N 477.525 1.610 0 40 JDAB COCCn1cnnc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 22037818 NHMZZGMURZSWMM-UHFFFAOYSA-N 475.980 1.330 0 40 JDAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1 22826581 KTNWYKYDRZZJMO-UHFFFAOYSA-N 452.442 1.685 0 40 JDAB CCOCCn1c(N2CCN(Cc3cccc4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C 22855266 WOUZBGCKPCVKTI-UHFFFAOYSA-N 462.554 1.935 0 40 JDAB CC(=O)N1CCN(c2ccnc3c2c(=O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)n3C)CC1 23108423 YEDGULSPDRMWLF-UHFFFAOYSA-N 461.444 1.831 0 40 JDAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 32957305 AHLFBWYFXQXQCK-KGLIPLIRSA-N 489.506 1.029 0 40 JDAB Cc1ccc(NC(=O)N2CCN(CC(C)(C)O)CC2)cc1NC(=O)N1CCN(CC(C)(C)O)CC1 58248791 HCENVLFABLCWPU-UHFFFAOYSA-N 490.649 1.836 0 40 JDAB Nc1nc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)ncc1S(=O)(=O)c1ccccc1 71771872 VOXBEGSQZCWSGC-UHFFFAOYSA-N 451.508 1.310 0 40 JDAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(OC)c(OC)c2)C1 138581366 GKVJLPGPNPWHIR-KRWDZBQOSA-N 469.494 1.941 0 40 JDAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)n1 222831191 KQEAAYJOLYBQQU-UHFFFAOYSA-N 475.980 1.075 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222842553 ZLRATAPDTPYPFO-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 222889881 XKWHMEOKLLLLJC-KRWDZBQOSA-N 477.583 1.676 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1nnc(SC)s1 225761416 MIJMVLHCYBAFNJ-UHFFFAOYSA-N 458.587 1.861 0 40 JDAB CCOc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(OCC)cc1-n1cnnn1 1325392 QUFTXHIGECDOFI-UHFFFAOYSA-N 458.544 1.971 0 40 JDAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)cc1OCC 9316881 DLLVPJFAUSRWJZ-UHFFFAOYSA-N 451.501 1.509 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cc(=O)n(C)c(=O)n2C)c(C)c1 9409900 KTUZJVXMBXBTNP-NRFANRHFSA-N 498.605 1.215 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1C 9577542 PIOOBHYLHHFYQP-FQEVSTJZSA-N 495.985 1.827 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 9577697 PDEKLAOAFSUFFI-FQEVSTJZSA-N 479.530 1.312 0 40 JDAB Cc1nn([C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9949293 BKKDDSIIGQJAGF-CVEARBPZSA-N 472.589 1.120 0 40 JDAB COC(=O)c1ccc(CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)o1 10386027 URDLAUIQKOXQLZ-UHFFFAOYSA-N 480.524 1.922 0 40 JDAB COC(=O)[C@@]1(C(F)(F)F)N=C2Sc3cc(S(C)(=O)=O)ccc3N2C(N2CCOCC2)=N1 12417427 COTUHAPXBDCCQL-INIZCTEOSA-N 478.474 1.492 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)NC(=O)NC1 12992006 GGQSMXBOIRQERT-UHFFFAOYSA-N 465.528 1.456 0 40 JDAB COc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1 13149898 CNYFLWRGTIWPQW-VQHVLOKHSA-N 491.541 1.966 0 40 JDAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14094971 YMGHVHGXBKYANX-URXFXBBRSA-N 471.623 1.854 0 40 JDAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc(C(=O)OC)c1 14291900 QVWFRUJSWQSCKR-UHFFFAOYSA-N 492.506 1.542 0 40 JDAB COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21 15708711 PNYJOSRCWTTYPA-NMLBUPMWSA-N 494.061 1.985 0 40 JDAB biogenic,in-vitro CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)on2)cc1 17315168 PFIACKUVDPNSRQ-UHFFFAOYSA-N 483.510 1.661 0 40 JDAB CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccco1 18249459 VXMAMGZOGIDKBT-LJQANCHMSA-N 477.495 1.281 0 40 JDAB CCN1CCN([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccccc2)CC1 19819074 QNAJBJCPUUVSSD-QFIPXVFZSA-N 470.595 1.862 0 40 JDAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCOCC2)C1 19938210 YLNXZIKQAVKYEO-KRWDZBQOSA-N 474.023 1.978 0 40 JDAB COc1cc2nc(N3CCN(C(=O)[C@H]4COc5cc(O)ccc5O4)CC3)nc(N)c2cc1OC 22060620 UQIVDURXFIFFOY-HXUWFJFHSA-N 467.482 1.423 0 40 JDAB in-vitro CSCC[C@H](NC(=O)C1CC1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 30674817 DAMNPRMBIVWHFN-IBGZPJMESA-N 453.630 1.912 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)N1CCC(C)CC1 33531081 BYOMCECOUWINKV-PVAQLMIFSA-N 472.563 1.127 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2cccc(C)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34695065 YGPIWLLWGXTPSY-QSUVIHHLSA-N 496.538 1.365 0 40 JDAB C[C@H](C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)N1C(=O)c2ccccc2C1=O 34829278 AWRWLPYQQUWKGO-VVBXCHJUSA-N 450.476 1.919 0 40 JDAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCN(C)C 36569330 XDFGXKITMJUIPF-KLAILNCOSA-N 456.584 1.093 0 40 JDAB O=C(c1ccc(CS(=O)(=O)N2CCCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 44904195 XHZQSPGMDANVDO-UHFFFAOYSA-N 477.608 1.759 0 40 JDAB O=C1N[C@]2(CCCN(Cc3ccccc3)C2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1 48326257 UCABWUCKHHSRGT-VWLOTQADSA-N 497.621 1.537 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NC4CCC(C)CC4)c(=O)c3s2)C1 67239655 DIMMPONKZZJZCT-PCKAHOCUSA-N 460.604 1.900 0 40 JDAB COc1cc(C(=O)O[C@H]2C[C@@]34CCN[C@@]35C[C@H](O[C@]5(OC)[C@@H]2O)c2cc3c(cc24)OCO3)ccc1O 102974553 BTDVYOKUHWMJJD-AXJNVPOASA-N 497.500 1.907 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 224238800 NIHJJPMSIKLYOF-UHFFFAOYSA-N 467.569 1.421 0 40 JDAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 225724469 DNNPULMBHSCGTK-UHFFFAOYSA-N 483.637 1.869 0 40 JDAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O 245237822 YHSKDBFTQQMSQR-IYOUNJFTSA-N 491.397 1.798 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)c1 408651808 FEMZSLQCSRFRFX-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373874 OFNMEYIHCPQUEA-UHFFFAOYSA-N 480.481 1.644 0 40 JDAB Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)n1 2731544 WAKDDRMSVXHWSO-CJNGLKHVSA-N 480.597 1.191 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4c(Cl)cnn4C)[C@@H]3SC2)s1 2807909 ICNVDZSUZUOYKK-XPTSAGLGSA-N 486.988 1.378 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nc1 9353547 UWISFPKZSGHEHS-UHFFFAOYSA-N 454.599 1.470 0 40 JDAB Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1 9453031 KDMWXUSRRNWJMB-UHFFFAOYSA-N 488.530 1.566 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cccnc1Cl 9590729 UJUDLZXCIRGYPW-UHFFFAOYSA-N 457.867 1.691 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2O)CC1 9617052 TYCQUZZQABWYJQ-UHFFFAOYSA-N 458.540 1.146 0 40 JDAB CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 9707601 NZUFSDZSLVCHSK-UHFFFAOYSA-N 492.535 1.413 0 40 JDAB COc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OC)cc3)CC2)cc1 9850282 VBQAGAOURRNNGQ-UHFFFAOYSA-N 475.509 1.955 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 12080665 OSZSXTPPTPLMKQ-KRWDZBQOSA-N 455.895 1.259 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1 12785666 GYWZKWOIQQINSL-XZOQPEGZSA-N 451.523 1.571 0 40 JDAB CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1 13565627 DIWKKRLBGDFJNJ-NRFANRHFSA-N 451.506 1.634 0 40 JDAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)N2)cc1 14607006 QFZGUBNCDAWYQL-HXUWFJFHSA-N 492.536 1.375 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@@H](C)O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 15956630 HAZDICSIAPABTK-PZYYBCBPSA-N 469.925 1.958 0 40 JDAB O=C1N=C(O)[C@](Cc2ccc3c(c2)OCO3)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(=O)N1 20112890 MARKBCHJOCWXPQ-JKSUJKDBSA-N 464.478 1.432 0 40 JDAB biogenic CCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21943992 BCXHCVOFVBYNPG-UHFFFAOYSA-N 450.451 1.190 0 40 JDAB COc1ccc([C@H](CNC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)N2CCOCC2)cc1OC 22526941 CXVFIMUCRNERHQ-FQEVSTJZSA-N 482.537 1.287 0 40 JDAB Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22923845 LBEPNYNTPHTOIS-REWPJTCUSA-N 492.619 1.481 0 40 JDAB CN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2CCc2ccccc2)CC1 22930093 HEIIYOIKHAQDTI-XMMPIXPASA-N 487.564 1.865 0 40 JDAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)c1=O 25060964 AMYNOAZLRLNXJC-HUUCEWRRSA-N 457.556 1.888 0 40 JDAB CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1ccncc1 32124297 OZFVPUGSAKFXTH-NYHFZMIOSA-N 467.526 1.656 0 40 JDAB biogenic O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCN(C(=O)c2ccco2)CC1 35355002 LACCBVWOYBPACK-UHFFFAOYSA-N 498.964 1.363 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 35362538 RFOARRTYAIIMFC-UHFFFAOYSA-N 469.567 1.680 0 40 JDAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 57730855 HDLIOUPJPJCWQH-ZOCZBOFGSA-N 478.549 1.845 0 40 JDAB COCCN(C)C(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 58378427 BEPDJBXKQYLRRJ-RTBURBONSA-N 451.589 1.431 0 40 JDAB COc1ccc(CNC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 67340064 LHIDJSHFVIFCDB-UHFFFAOYSA-N 456.524 1.506 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(S(=O)(=O)C4CC4)CC3)O2)cc1 96036731 NVWOLLALKHNIKG-IBGZPJMESA-N 460.556 1.390 0 40 JDAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 96305228 SCLPYIFEQNQUOE-HXUWFJFHSA-N 470.595 1.991 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C2CCCC2)c(=O)[nH]c1=O 102931550 YIINKPMTPWJEKW-IYBDPMFKSA-N 457.531 1.146 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)c1 226066360 AAMRWHNKRSOLSI-UHFFFAOYSA-N 475.976 1.824 0 40 JDAB COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 409027412 HMFVDUQQTXSFAF-UHFFFAOYSA-N 461.540 1.534 0 40 JDAB C[C@@H]1Oc2ccc(C(=O)C[S@](=O)[C@@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)cc2NC1=O 586306339 FAEUGQXTSKJWQP-SWVUAOHSSA-N 456.476 1.940 0 40 JDAB CN1CC2(CCN(C(=O)c3ccccn3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574158 GCOLITNIACMQDS-LEWJYISDSA-N 453.539 1.509 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 8685483 KORIKMHCRCIKMR-UHFFFAOYSA-N 463.556 1.552 0 40 JDAB Cn1nc(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O 8770061 SWLFIFIJMQWHKA-UHFFFAOYSA-N 454.552 1.967 0 40 JDAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1C 8966272 KRKAZUKRVBPJRW-YKSBVNFPSA-N 469.563 1.744 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 9512522 FNJCKRPNHUOKLL-UHFFFAOYSA-N 486.594 1.830 0 40 JDAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9594042 SQIOXLFFXIRASB-HXOBKFHXSA-N 491.516 1.948 0 40 JDAB CCCCn1c(=O)n(Cc2cc(=O)n3ccsc3n2)c(=O)c2c1ncn2Cc1ccco1 9672182 WMRUAZPECGQFFR-UHFFFAOYSA-N 452.496 1.919 0 40 JDAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9789081 VSTXUJMRMSYMRR-AWEZNQCLSA-N 461.519 1.719 0 40 JDAB CCOCC(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666230 PDLOXKYAODDRQD-FQEVSTJZSA-N 493.564 1.639 0 40 JDAB COC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1 11858359 OAPYWKAXZYFQCG-UHFFFAOYSA-N 454.482 1.349 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1 11904125 MYMMHXAOQLEWPL-UHFFFAOYSA-N 499.592 1.402 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1 12556958 TXDIHNYFPJESHU-UHFFFAOYSA-N 454.526 1.720 0 40 JDAB Cc1ccc(N(Cc2nnc(SCC(=O)NC[C@H]3CCCO3)n2C)S(C)(=O)=O)cc1 15019667 MXVVTAWVFRSIKK-MRXNPFEDSA-N 453.590 1.477 0 40 JDAB Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19211239 XXUORDLSPUYDAF-UHFFFAOYSA-N 470.555 1.459 0 40 JDAB COCCn1nnnc1CN(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 20109351 SJOYXDBHVPOGPM-UHFFFAOYSA-N 455.563 1.112 0 40 JDAB COc1ccccc1-n1c(O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O 20111615 CFJWZWRMBKXZKH-SFHVURJKSA-N 453.451 1.555 0 40 JDAB biogenic O=S1(=O)C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1 22923840 BJLYHIYBOFWWCJ-POLKFFICSA-N 460.621 1.957 0 40 JDAB O=C1NC(=O)C2(CCN(C(=O)C[C@@H](NS(=O)(=O)c3ccccc3)c3ccc(Cl)cc3)CC2)N1 32881955 XQSUJOXHQOTRDL-GOSISDBHSA-N 490.969 1.950 0 40 JDAB CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O 43561757 XFMFHVKAVKURQZ-BXWFABGCSA-N 467.588 1.516 0 40 JDAB COc1ccc(CN2C(=O)C[C@H](N3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1 100211156 JFSVKUJFHINTCE-FQEVSTJZSA-N 454.502 1.894 0 40 JDAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 100474526 HDLIOUPJPJCWQH-MUEMSNEXSA-N 478.549 1.845 0 40 JDAB O=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4csc5ccccc45)CC3)cc2[nH]c1=O 103385327 SAAKNDQTBLGYFH-UHFFFAOYSA-N 456.549 1.938 0 40 JDAB CCS[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O 106386587 ZGCHNHSVSFNZPW-JUMAPTCESA-N 479.507 1.556 0 40 JDAB COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2)c(OC)c1 142321722 MGNKXNNDPDKQTH-UHFFFAOYSA-N 461.540 1.623 0 40 JDAB CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N(C)CC1(O)CCN(c2ccnc3cccnc23)CC1 257229369 FXVWRRLHLDXNRF-NRFANRHFSA-N 484.601 1.231 0 40 JDAB Cc1cc(C)n2nc(NC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)nc2n1 508045016 MVKHDDCCHGKLFI-UHFFFAOYSA-N 455.544 1.768 0 40 JDAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)Cn3ncc(Br)c3C)CC2)c1 1526388231 CEMZJMXIMLSSPQ-UHFFFAOYSA-N 451.321 1.956 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NC[C@H]1CCCO1 4325429 YFTBZGQSXULICD-CTNGQTDRSA-N 497.683 1.929 0 40 JDAB COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 5433792 MSKYIZRWPFUNMW-SFTDATJTSA-N 464.522 1.057 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)NCc3cccnc3)C2)cc1 9060890 BZPSKKAJCQTGJZ-SFHVURJKSA-N 460.556 1.314 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9127900 VXDVYVYIEWRCNO-UHFFFAOYSA-N 460.508 1.462 0 40 JDAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9730267 PVQQKWXHTBEJAG-UHFFFAOYSA-N 469.457 1.217 0 40 JDAB COc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 9794789 IKHCSRPGTQXYMN-GOSISDBHSA-N 473.580 1.979 0 40 JDAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc2c(c1)OCCCO2 9953408 PWSZFICESHPWDY-UHFFFAOYSA-N 470.525 1.375 0 40 JDAB CCc1ccc(NC(SCC(=O)NC[C@@H]2CCCO2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974375 PYEVFUYKUYBPPR-INIZCTEOSA-N 460.556 1.951 0 40 JDAB O=CN1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1 10283071 UBKJMLLEDSAVDH-UHFFFAOYSA-N 466.357 1.945 0 40 JDAB CCOC(=O)C1=C(CSc2nnnn2C[C@H]2CCCO2)NC(=O)N[C@H]1c1cccs1 10422002 FTBAROAODIUJNR-ABAIWWIYSA-N 450.546 1.877 0 40 JDAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc2c(c1)OCO2 10733961 DGXGFBDOPVNPJK-HNNXBMFYSA-N 476.507 1.298 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 11859311 UOVAQAQEXIOWIG-UHFFFAOYSA-N 467.544 1.712 0 40 JDAB COc1ccc(CC(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OCCc2ccccc2)cc1 12137535 TZDRQUFMRMWYEF-HXUWFJFHSA-N 469.563 1.615 0 40 JDAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 13847490 NFJLESRUGYHPPV-UHFFFAOYSA-N 481.596 1.892 0 40 JDAB COC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 15989282 NGOYSXKQJRVJFL-XLIONFOSSA-N 481.615 1.604 0 40 JDAB COC(=O)c1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 20110546 RNUQXZKLYUIZKA-UHFFFAOYSA-N 452.554 1.618 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 20236590 FKGPPTBIMPXTQR-UHFFFAOYSA-N 453.542 1.112 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 22227596 NWNXUBDYYIGOBM-UHFFFAOYSA-N 470.569 1.246 0 40 JDAB COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc(C(=O)OC)c1 22757671 VQSSTYDCGHWHOO-UHFFFAOYSA-N 492.506 1.680 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 25248413 NTHZHXOPJILSGV-UHFFFAOYSA-N 490.943 1.869 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3Cc3ccccc3)CC2)cc1C(N)=O 25715329 BLZYKHFMHNZHIF-LJQANCHMSA-N 458.584 1.758 0 40 JDAB CCOC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 32824149 XTZGTYUZRIWFNH-OAQYLSRUSA-N 463.600 1.946 0 40 JDAB CC(=O)N[C@@H]1[C@@H](n2nc(-c3ccccc3)n(-c3ccccc3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O 35590874 OPAVXZAAPPZDMP-RFBJODPTSA-N 456.524 1.186 0 40 JDAB COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 36398741 NKZVQJCEDBKPHD-UHFFFAOYSA-N 461.540 1.720 0 40 JDAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(Cc2ccccc2)CC1 36594909 YKCCDXVUFINELW-LJQANCHMSA-N 450.495 1.775 0 40 JDAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN1CCN(CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)CC1 101164691 MQVRZXDPYJJZJZ-XLAORIBOSA-N 481.380 1.554 0 40 JDAB COc1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224479409 WHXCMMGHBQLMEV-KRWDZBQOSA-N 464.540 1.679 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 225422824 OCYGCMQQMAQXOI-HNNXBMFYSA-N 481.546 1.772 0 40 JDAB COC(=O)CCC(=O)[C@H](Cc1ccc(OC(=O)CO)cc1)NC(=O)COCc1ccccc1 247835441 MCIUGRJGSZDDDQ-FQEVSTJZSA-N 457.479 1.351 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@H](O)CNS(=O)(=O)c3cccnc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257247227 IYBMGVZIQMUBFP-GHHTZWMQSA-N 489.638 1.897 0 40 JDAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c(OC)c1 575426464 UBGKFVALESWWSD-HNNXBMFYSA-N 454.526 1.422 0 40 JDAB COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCc4ccc(S(C)(=O)=O)cc4)[C@H]4CO[C@@H]3O4)c2cc1OC 1534639863 MMHWBVXQIVBJJH-FWKCKQQBSA-N 489.550 1.273 0 40 JDAB Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4ccccc4)C[C@H]2CO3)cn1 1772594780 XJBPHPPKJMWORZ-IBGZPJMESA-N 467.551 1.793 0 40 JDAB O=C(Cc1noc2ccccc12)N1CCC2(CC1)O[C@@H](C(=O)N1CCOCC1)Cn1ccnc12 2055794371 RKNRWDLRUBFZOA-HXUWFJFHSA-N 465.510 1.342 0 40 JDAB CCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O 821022 VRJMIVAXWKCSPS-UHFFFAOYSA-N 455.696 1.924 0 40 JDAB CO[C@@H]1[C@@H](OC)N(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1 1080380 BMYRYHLIOPUVBU-WOJBJXKFSA-N 454.570 1.944 0 40 JDAB Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1 2731542 WAKDDRMSVXHWSO-CZUORRHYSA-N 480.597 1.191 0 40 JDAB CC(=O)Oc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(OC(C)=O)cc5)c(=O)c4cc3c2=O)cc1 3143267 JCTCMCQLAXKPTJ-UHFFFAOYSA-N 484.420 1.741 0 40 JDAB C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)c1ccc2c(c1)OCCO2 3432359 BYWNYGYLOILAPK-NSHDSACASA-N 463.493 1.555 0 40 JDAB CC(=O)Oc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc(OC(C)=O)c1OC(C)=O 8705224 QRHRDVOVMXIPHC-UHFFFAOYSA-N 485.401 1.833 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 8992146 BZDCIORLSHSHTB-RTBURBONSA-N 468.514 1.022 0 40 JDAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NC[C@H]1CCCO1 9052520 SPZMRXFGXOOHEM-LEOMRAHMSA-N 472.007 1.836 0 40 JDAB Cn1c(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)nc2ccccc21 9202971 UMBFKCZMJYXBJK-UHFFFAOYSA-N 499.593 1.361 0 40 JDAB CNC(=O)NC(=O)[C@H](OC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F)c1ccccc1 9283237 VUMMOAMOFGHBGZ-FUHWJXTLSA-N 497.570 1.966 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)C(=O)N(Cc2ccco2)C1=O 9665272 IZEXTMPMCJBSFK-UHFFFAOYSA-N 488.522 1.692 0 40 JDAB COc1ccc(C(=O)N[C@H](C(=O)N2CCN(C(C)=O)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 9764147 TUVGWHRXHWUYQN-QFIPXVFZSA-N 473.551 1.224 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CCC(=O)NC(=O)NCc3ccccc3)C2=O)cc1OC 12251917 FLWKJQIBSPTAHK-QHCPKHFHSA-N 454.483 1.887 0 40 JDAB COC(=O)NCCc1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2 12416801 PCIXUBNOXBNGJJ-UHFFFAOYSA-N 479.511 1.758 0 40 JDAB CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@H]1CCS(=O)(=O)C1 12541195 GPDFSELXRFVABR-AWEZNQCLSA-N 478.621 1.967 0 40 JDAB COC(=O)C1(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCCCCC1 12742126 NGFLREBNPSTUAC-UHFFFAOYSA-N 460.574 1.252 0 40 JDAB O=C(Cn1cnc2ccsc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12764580 YYOBAVNUZOZOFU-UHFFFAOYSA-N 472.592 1.870 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1C(N)=O 12979357 YGFPUELWUMTFMJ-UHFFFAOYSA-N 473.555 1.290 0 40 JDAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)C1=O 13074816 KAMODGYAIVIONA-QFIPXVFZSA-N 459.524 1.827 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccccc2C)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2 13135728 KLRGIWXFLQHIMQ-BMRNSMCBSA-N 480.542 1.436 0 40 JDAB COc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N(C)C 14252056 DFPFRGGZLXPWNL-LJQANCHMSA-N 465.547 1.888 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 20611766 UVLDJCCGURYQSV-KHTISZTLSA-N 462.506 1.108 0 40 JDAB biogenic O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1cccc(Cl)c1 20803164 IQUWLTBVXWAVDU-OAQYLSRUSA-N 469.973 1.818 0 40 JDAB Cn1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(=O)n(C)c1=O 22202908 YYTDBQYUHJTRIU-UHFFFAOYSA-N 480.896 1.263 0 40 JDAB CC(C)C(=O)NCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 25172275 RNOZCOXCBWTRGF-NSHDSACASA-N 452.396 1.552 0 40 JDAB CCn1c(S[C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(S(N)(=O)=O)ccc21 26589186 CHDCCPOBPBCJLJ-NSHDSACASA-N 483.597 1.470 0 40 JDAB C[C@H](OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 32776504 DUFQGZAXLZHZMO-SWLSCSKDSA-N 455.920 1.900 0 40 JDAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(-n2cncn2)cc1 35301318 OBTSLWCTCMENDS-KRWDZBQOSA-N 454.556 1.694 0 40 JDAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 36386798 FHPVXVAFLUINRA-NTKDMRAZSA-N 480.565 1.834 0 40 JDAB CCn1c(=O)c(C(=O)CN(C)Cc2ccccc2N2CCOCC2)c(N)n(Cc2ccccc2)c1=O 62271387 HVVDOLVXXCHOMJ-UHFFFAOYSA-N 491.592 1.812 0 40 JDAB CCOC(=O)c1cc(C)n(CC(=O)OCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1C 95954527 VJDLWHWJQIPMSQ-UHFFFAOYSA-N 461.500 1.404 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1 101474716 JJEKIKXGXBDXQY-INDMIFKZSA-N 451.589 1.571 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(N3CCOCC3)c(C(=O)O)c2)cc1OC 217624449 RJQHYPRXPZYCFE-UHFFFAOYSA-N 450.513 1.760 0 40 JDAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC(=O)CN(C)C)c2)cc1 257235080 GWJIIBPHJRNWSG-BJKOFHAPSA-N 452.599 1.877 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)CCN3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257283461 OYLIADNWUGSYMT-AJFDNNOYSA-N 489.657 1.362 0 40 JDAB Cn1c(=O)oc2cc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(C)(=O)=O)C4)ccc21 257334922 YHWFGEGWEZTCGE-UHFFFAOYSA-N 464.588 1.986 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1OC 408656314 NGPFRYPPLLRBED-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(I)c1 409211387 IYCDYCCWIGYEQO-UHFFFAOYSA-N 473.340 1.983 0 40 JDAB CCOC(=O)[C@@H]1CN(Cc2ccco2)C[C@@H]2CN(C(=O)c3cn(C)nc3C(F)F)CCN2C1 585108225 YZIWRCCDRNSIIP-HZPDHXFCSA-N 465.501 1.772 0 40 JDAB O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccco2)CC1 932502 VDHZXQARZGRKAM-UHFFFAOYSA-N 456.484 1.103 0 40 JDAB CCCNC(=O)NC(=O)COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 3366620 KBLMRRBVPMDTOY-GOSISDBHSA-N 477.514 1.720 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 3409997 KSXHKPFAPDXCGX-UHFFFAOYSA-N 479.942 1.374 0 40 JDAB NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12 4030381 HXACPIZZXSLUIW-IBGZPJMESA-N 476.562 1.603 0 40 JDAB CN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 4162848 PGWVDPTZCODQTF-GOSISDBHSA-N 454.508 1.737 0 40 JDAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 4355561 QSOSJYXKMMNZRG-GOSISDBHSA-N 489.550 1.018 0 40 JDAB COc1ccccc1CNC(=O)CCn1c(=O)c2sccc2n(CC(=O)N2CCCC2)c1=O 9186375 UDGWKMRIKUSFDE-UHFFFAOYSA-N 470.551 1.562 0 40 JDAB CCOC(=O)C1=C(CN2C(=O)c3ccccc3S2(=O)=O)NC(=O)N[C@H]1c1ccc(OC)cc1 9317599 OBDXEDSIBFFADQ-IBGZPJMESA-N 471.491 1.711 0 40 JDAB O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2 9373167 DTNODNYGENHFNB-AATRIKPKSA-N 498.444 1.449 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 9546744 IXQNQXNXHNSPPO-BXKMTCNYSA-N 488.610 1.509 0 40 JDAB C[C@@]1(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)NC(=O)NC1=O 9671949 ZQPFHTTWJINOCK-FQEVSTJZSA-N 494.620 1.585 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)O)c1C 9724115 UQPXJEFGNSPEDD-LAUBAEHRSA-N 466.556 1.514 0 40 JDAB Cc1sc2nc(CSCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2c1C 9724218 WRQHWFDNAIJQAU-UHFFFAOYSA-N 466.610 1.841 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cc(C)ccc1C 9807382 KMEAZTCEBJXZBB-IBGZPJMESA-N 459.568 1.898 0 40 JDAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9875754 QIWLLMBVMFYSIM-KSFYIVLOSA-N 477.489 1.952 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)CC1 12742010 LPDZKPBCXLVDHP-UHFFFAOYSA-N 456.568 1.931 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)cc1C(N)=O 12784027 NIBATJHXEVHNGM-UHFFFAOYSA-N 488.488 1.740 0 40 JDAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC(C(=O)NCc2ccccc2)CC1 12797519 RKJNZKKVZCQRHV-OAQYLSRUSA-N 498.649 1.936 0 40 JDAB COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1 13150584 PZOQRVGEZYPTTA-JOCHJYFZSA-N 493.568 1.512 0 40 JDAB O=c1[nH]ncc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1Br 14198069 DRZYTQJBMZCBAT-UHFFFAOYSA-N 451.705 1.836 0 40 JDAB Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nn1-c1ccccc1F 15579018 ATHGSLAGEIUORV-UHFFFAOYSA-N 472.498 1.953 0 40 JDAB O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 16045946 BOKFVHYCCBZQCE-HSZRJFAPSA-N 472.542 1.569 0 40 JDAB CCNS(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC 16681817 CPLXITFTRWQNEZ-UHFFFAOYSA-N 450.469 1.819 0 40 JDAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 16751600 SWWLUHKCVQIDDY-UHFFFAOYSA-N 474.948 1.197 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nnnn3-c3ccccc3)cc2)C[C@H](C)O1 17543292 ZOABYHAQWJKWKY-HOTGVXAUSA-N 457.512 1.817 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1OC 18524969 LSNRXTMHQDHJQY-INIZCTEOSA-N 494.639 1.832 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(F)cc1 20031127 ODCKWLKDOSTFLF-UHFFFAOYSA-N 457.549 1.403 0 40 JDAB COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccc(F)cc3)CC2)c1 20465400 CFDLXFDVVBWMHJ-WZYRSQIMSA-N 474.533 1.267 0 40 JDAB biogenic,in-vitro COc1cc([C@@H]2CC(=O)c3c(C)nc(N4CCN(CCO)CC4)nc3C2)cc(OC)c1OC 21123180 IYAVURWIUXBPND-INIZCTEOSA-N 456.543 1.838 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)s1 23041047 ITTZOPXWMAYHOG-UHFFFAOYSA-N 483.637 1.915 0 40 JDAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NC1CCN(S(=O)(=O)CC)CC1 32907642 MVHABUVFCHSNRA-KRWDZBQOSA-N 470.617 1.214 0 40 JDAB O=C(Cn1cnc2nc(N3CCC[C@@H](C(=O)NC4CC4)C3)sc2c1=O)Nc1ccc2c(c1)OCO2 33141493 JLKAGOCPXQKFEV-CYBMUJFWSA-N 496.549 1.715 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3ccc4c(c3)OCCCO4)nc2)CC1 36442639 OTRMQDCNSOWJLI-UHFFFAOYSA-N 478.596 1.910 0 40 JDAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCCOc2ccc(OC)cc2)cc1 36593807 WTZPSAGNIIOTCR-LEWJYISDSA-N 453.582 1.866 0 40 JDAB COc1cc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1N1CCCCS1(=O)=O 40284629 HSEWUCSFPZVFPE-UHFFFAOYSA-N 461.496 1.609 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 169680763 YJFZFCJZWKCSLL-CQAGSAPUSA-N 461.518 1.898 0 40 JDAB O=CN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1 216388359 LXPLTGWIFZJVMQ-UHFFFAOYSA-N 458.378 1.292 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222614840 BAOVWVURVTWQBO-MRXNPFEDSA-N 450.536 1.602 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ncn[nH]3)CC2)cc1Cl 226079889 HXPSFOGJPQKNRK-UHFFFAOYSA-N 459.981 1.776 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CCc1ccc2c(c1)n(C)c(=O)n2C 257243234 IFZKSHYLNVDEDD-DEOSSOPVSA-N 455.534 1.834 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[C@@H](CCOc4ccccc41)O3)N(Cc1ncc[nH]1)C2 514287501 GWIRGOAYBUXPRI-JPLJXNOCSA-N 453.543 1.619 0 40 JDAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C(=O)N[C@H](CN2CCOCC2)c2ccc(C)cc2)cc1 581731644 KABFDCRTHVXSED-CLJLJLNGSA-N 494.636 1.983 0 40 JDAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)Cc3nonc3C)CCO2)ccc1Cl 585284942 KKKJUOKIQBGTEQ-HSZRJFAPSA-N 492.960 1.808 0 40 JDAB O=S(=O)(N1CCOCC1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 618256348 HWIFQANAJCFRAS-UHFFFAOYSA-N 463.526 1.264 0 40 JDAB CN(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@]1(O)CCN(c2cc(N(C)C)ncn2)C1 2037924035 KBICSGZPFPFLOO-VWLOTQADSA-N 470.618 1.327 0 40 JDAB CC(=O)NS(=O)(=O)c1ccc(OCCCOc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1 1664035 KMTYJOJNBCQXEA-UHFFFAOYSA-N 470.525 1.184 0 40 JDAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)c1C 3436743 VAETXIFFZMXRQS-MRXNPFEDSA-N 470.526 1.181 0 40 JDAB Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c(=O)n(C)c1=O 3537355 HGKSRAOOTZBHIR-UHFFFAOYSA-N 481.509 1.539 0 40 JDAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc(C(N)=O)cc1 8849835 HTCWMEFBPSZEAD-CQSZACIVSA-N 477.514 1.896 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O 9172762 SUNVYCVKBQWHMI-UHFFFAOYSA-N 460.487 1.494 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@@H]5C=C[C@H]4C5)CC3)nc21 9312923 KJMQLSRJJACBDU-KEYYUXOJSA-N 454.556 1.471 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 9512465 WRFGHKKKVMPADE-STQMWFEESA-N 461.496 1.873 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9576997 NCPZDQLQUSRFSM-NRFANRHFSA-N 489.594 1.790 0 40 JDAB Cc1nc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)nn1-c1ccc(F)cc1 9579888 YIYSOPGCNVQNGR-HXUWFJFHSA-N 451.458 1.981 0 40 JDAB COc1ccc(OC)c(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c1 9715382 HPCVHODCOBEVLE-UHFFFAOYSA-N 456.484 1.213 0 40 JDAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1 11858380 XFXUYWGBSCANPS-UHFFFAOYSA-N 451.526 1.391 0 40 JDAB Cc1[nH]c(SCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)nc1Cc1ccccc1 12507104 CXPLXULYOBMWRN-UHFFFAOYSA-N 457.600 1.404 0 40 JDAB O=C(CNCCCN1CCOCC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12600671 CRSOVSLWDBHSSJ-UHFFFAOYSA-N 459.012 1.765 0 40 JDAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1 12637087 NDCSOKZLNBLLAZ-CPLUKWAASA-N 455.511 1.733 0 40 JDAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12 16010281 KUDNVCBQYVEFHW-ACWWSVHNSA-N 458.396 1.506 0 40 JDAB COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C)CC3)c(=O)[nH]c2cc1OC 20080689 NSWUQIAORXBNQE-OAQYLSRUSA-N 453.547 1.984 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 21010374 CEAHKLIOWQZPPP-OCCSQVGLSA-N 454.530 1.380 0 40 JDAB COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)ccc1OCC(=O)N1CCOCC1 23703198 CKRCKEFKQUFBJR-UHFFFAOYSA-N 475.586 1.698 0 40 JDAB CCc1[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1C(=O)OC 32674946 GYRNSABEVIKVKL-UHFFFAOYSA-N 477.539 1.590 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1 32945502 KSLIRFZZFQZLQV-UHFFFAOYSA-N 491.522 1.298 0 40 JDAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H]3CCCO3)nnc12 33292178 RRLGHEGIPJNCSI-INIZCTEOSA-N 486.598 1.594 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)O)c(OC)c3)C2=O)o1 33859910 FXKLMZYXQTWABV-MLPAPPSSSA-N 460.395 1.640 0 40 JDAB C[C@]1(Cn2ccnn2)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2S1(=O)=O 39614222 PHGXFQIAGFMIHJ-WPYKKVEZSA-N 466.519 1.725 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)nc1 58006867 VCVKTXLCSDOSPA-UHFFFAOYSA-N 472.545 1.189 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 105712252 XPTYZQUTYBJTMM-LVNJIZSUSA-N 457.552 1.071 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 222969737 CIJOXGZUFCFLLL-INIZCTEOSA-N 491.566 1.349 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1 223255161 ZJFIFPXHLDOINW-QFIPXVFZSA-N 491.610 1.025 0 40 JDAB CCN(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 226047900 JBIJMOKYVVJVMK-UHFFFAOYSA-N 453.586 1.409 0 40 JDAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccccc1N1CCOCC1 257257433 KPOAWDVKYFTKHC-HSZRJFAPSA-N 451.571 1.394 0 40 JDAB COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1 408580823 RNORILVAQYTVFM-IBGZPJMESA-N 496.564 1.514 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408588210 CXYPWDXYIOBHQX-FQEVSTJZSA-N 459.549 1.862 0 40 JDAB CN(C)S(=O)(=O)CCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 524735370 XYLNDGHTCDQXQR-HXUWFJFHSA-N 456.524 1.199 0 40 JDAB C[C@H]1CCCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)C1 930533 BSZGGVPFXJJXJC-AWEZNQCLSA-N 459.547 1.972 0 40 JDAB Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)c(=O)n(-c2ccccc2)n1C 2637101 WWBVVQBMAGWSBI-UHFFFAOYSA-N 497.577 1.623 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)COc4ccccc4)[C@H]3SC2)s1 2808186 IYNQZPTYTYFUPZ-WMLDXEAASA-N 478.577 1.756 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 3296203 WDBMNSFMRNIUIP-UHFFFAOYSA-N 479.580 1.837 0 40 JDAB Nc1c(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(=O)[nH]c(=O)n1C1CC1 8900077 XSNIEFOSALFCII-UHFFFAOYSA-N 465.495 1.724 0 40 JDAB COc1ccccc1-c1nc(SCC(=O)NC[C@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 9517552 WRPNISAZBRTHBG-CYBMUJFWSA-N 471.539 1.090 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N1CCN(C(=O)c2cccs2)CC1 9579748 VHTKZMBYZYHNGO-QHCPKHFHSA-N 452.536 1.816 0 40 JDAB CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12547937 UOHRDXFBMFVUHQ-UHFFFAOYSA-N 491.595 1.464 0 40 JDAB O=C(c1ccc(-c2nnn[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14181112 WZISVAPTQRQATL-UHFFFAOYSA-N 470.511 1.175 0 40 JDAB COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NC(C)=O 20033318 USHIESYEKCGGKU-UHFFFAOYSA-N 467.569 1.917 0 40 JDAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 21469469 YQLXXZKTEOFMSJ-IBGZPJMESA-N 473.551 1.768 0 40 JDAB NC(=O)CCc1nn(CN2CCC(NC(=O)c3ccccc3)CC2)c(=S)n1C[C@H]1CCCO1 22961773 RURGBPMFBLLCPY-LJQANCHMSA-N 472.615 1.863 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2CC(=O)NC[C@@H]2CCCO2)CSC3)cc1 23139136 ZGTPTBQBDVGPRQ-HNNXBMFYSA-N 493.611 1.428 0 40 JDAB COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCCCC1 25171357 UFAXXVOBLKTJBZ-UHFFFAOYSA-N 466.556 1.851 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1C 25424159 XCLXRMCOQFFYSP-JOCHJYFZSA-N 455.580 1.980 0 40 JDAB C[C@]12CSCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CS2 40146533 NBXZBPWJDYQRRD-YJBOKZPZSA-N 459.590 1.066 0 40 JDAB CN(CC(=O)NCCc1ccc(OC(F)F)cc1)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 48261172 ZBDFBXCWRJZOQF-UHFFFAOYSA-N 484.544 1.958 0 40 JDAB CC(C)c1ccc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55408755 BHIZYPBTGYDGLY-FCHUYYIVSA-N 491.635 1.514 0 40 JDAB O=C(CN1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1)NC1CC1 58160639 BERYKVCULQGRDX-UHFFFAOYSA-N 456.856 1.700 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)N3CCOCC3)C(C)C)CC2)cc1 101469777 IFXDGBGSZBYBKV-JQVVWYNYSA-N 495.642 1.780 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1 224251315 KTBZTXBCROQUNY-UHFFFAOYSA-N 495.623 1.671 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCN3CCCC3=O)CC[C@@H]2Oc2ccccc2)CC1 257250922 JOPAUYFFNBDECS-UNMCSNQZSA-N 456.587 1.459 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)c(OC)c1 408669763 OJSSWPFOWKUMOW-CQSZACIVSA-N 471.466 1.388 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 409393459 WUHSETGICBSUBV-HNNXBMFYSA-N 451.520 1.859 0 40 JDAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)C=C2 524735544 INNBIAASPRXJAV-UHFFFAOYSA-N 499.589 1.982 0 40 JDAB O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cn1ccc(O)nc1=O 2113469536 SSDDNBIJABMEDZ-UHFFFAOYSA-N 492.488 1.401 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3343184 LPMBOTFJMQAOJL-QHCPKHFHSA-N 468.535 1.803 0 40 JDAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCc1ccccc1 8685942 IDKVVKISOXIFQL-UHFFFAOYSA-N 452.554 1.214 0 40 JDAB CCCc1n[nH]c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 8733384 ZLJVUHMTFSCAGQ-UHFFFAOYSA-N 460.560 1.601 0 40 JDAB in-vitro O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8894422 ASULKRPCKWJEDG-HXOBKFHXSA-N 469.519 1.437 0 40 JDAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC[C@H]3CCCO3)[nH]c2=O)cc1OC 9599495 DIUUVDJYABOPTD-GFCCVEGCSA-N 463.516 1.009 0 40 JDAB Cn1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 9819943 OIBXXLLYTKTUCE-UHFFFAOYSA-N 473.898 1.571 0 40 JDAB COCCOC(=O)c1c(NC(=O)COC(=O)Cc2cccc(OC)c2)sc(C(N)=O)c1C 11707190 KTLDFHQUTQAQKL-UHFFFAOYSA-N 464.496 1.692 0 40 JDAB CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2Cl)n(-c2ccccc2)c1=S 12522378 LOTOICNGVBFNOO-DRJBRKBZSA-N 490.969 1.840 0 40 JDAB C[C@@]1(NC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)CCS(=O)(=O)C1 12569226 ZKXICADPXZVULO-JOCHJYFZSA-N 475.954 1.558 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c1C 12626984 SUKWXQCMOODSCA-UHFFFAOYSA-N 463.556 1.900 0 40 JDAB CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874078 JQRKZEFSRLKYRD-UAVUOLJFSA-N 484.509 1.662 0 40 JDAB biogenic C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)C[C@@H](C)O1 13305852 ACKCASRSYTZMTH-OKILXGFUSA-N 457.508 1.963 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 15958836 IDYAUYJHCDEREF-VGHKVXAASA-N 452.898 1.444 0 40 JDAB biogenic COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 16010411 TZIYRSKDYRAYQK-OIBPMIBVSA-N 496.951 1.843 0 40 JDAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(C(C)=O)CC2)cc1OC 16890349 SLHXVMHTGUWLRU-UHFFFAOYSA-N 458.515 1.177 0 40 JDAB NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCC2 17231388 INQLWMQTRQRDQK-UHFFFAOYSA-N 456.520 1.918 0 40 JDAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccccc4)CC3)=C2)c1 20219951 NNYSQYYUFGUJQX-UHFFFAOYSA-N 470.551 1.916 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C)c2)CC1 20638835 XVNLEDPPKIQOCW-QFIPXVFZSA-N 479.581 1.481 0 40 JDAB C[C@H](On1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)C(=O)Nc1ccc(F)c(F)c1F 21192852 HMVBAXQCSDFXMN-NSHDSACASA-N 485.444 1.325 0 40 JDAB COc1ccc([C@H](CNC(=O)CCN2C(=O)NC3(CCCC3)C2=O)N2CCOCC2)cc1OC 22702764 CVZTYEFGTCHILX-SFHVURJKSA-N 474.558 1.448 0 40 JDAB Cc1cc(CN2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)CC2)no1 22931891 PYKAWFNPJBORFY-UHFFFAOYSA-N 499.996 1.426 0 40 JDAB C[C@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32672284 DVECFGWFGYBWFO-SUMWQHHRSA-N 493.504 1.836 0 40 JDAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945628 JDWGYFSAHAQSKV-OAQYLSRUSA-N 485.560 1.527 0 40 JDAB COC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414490 GZFLLNNUFYPYLF-QFIPXVFZSA-N 467.526 1.702 0 40 JDAB CS(=O)(=O)N(c1ccc(NS(=O)(=O)c2ccccc2)cc1Br)S(C)(=O)=O 62569454 JMRUWXMSHZXOJL-UHFFFAOYSA-N 483.387 1.976 0 40 JDAB CC(=O)C(=O)N[C@H]1/C=C(C)\C=C/[C@@H](O)C/C=C(C)/C=C/[C@@H](O)C[C@@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C 104133427 ATDILMLBOZKFGI-JDEYNTSMSA-N 459.539 1.718 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222948263 VTLNUWSENKITPN-IBGZPJMESA-N 475.567 1.777 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 224621444 FLYBHTZZBXIFGW-UHFFFAOYSA-N 476.558 1.225 0 40 JDAB CCCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cc2NC1=O 252492342 MJNGOUFRQMIHEB-OALUTQOASA-N 451.545 1.588 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](NC(=O)OC2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254757593 ARWUCSPNSYGWNY-YHDCXSKOSA-N 473.475 1.128 0 40 JDAB biogenic,in-vitro CCOc1cc(CNC[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 585272143 JCBFBWCZIOFBPN-VWLOTQADSA-N 471.602 1.707 0 40 JDAB Nc1nc(SCc2ccc(Br)cc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 1685079 ACESJTDCKDSICF-XQCUEUFKSA-N 468.333 1.075 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2c(C)cccc2C)cc1 4374590 JUYKHSPBHLPQMQ-FQEVSTJZSA-N 489.594 1.919 0 40 JDAB CCOc1ccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 8685946 LTTZPHQYBPVXJP-UHFFFAOYSA-N 468.553 1.892 0 40 JDAB Cc1ccccc1-n1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1N1CCOCC1 9316317 CLYUVCXKFHSZII-UHFFFAOYSA-N 499.597 1.790 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)ccc1F 9577906 XWLICAKKCADTJD-FQEVSTJZSA-N 463.531 1.346 0 40 JDAB CCNC(=O)NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C 9630722 HMGNAXAYIVRNLO-AWEZNQCLSA-N 453.439 1.397 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)CC2)cc1 10288145 KLGDYDXBUWFJST-GOSISDBHSA-N 465.597 1.683 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)c(C)c1 12080657 ZZSODZZMYZUMLQ-FQEVSTJZSA-N 459.568 1.434 0 40 JDAB CCCCn1c(=O)n(C[C@H](O)COc2ccc(OCC)cc2)c(=O)c2c1ncn2CCOC 12805218 ZSRVVEQZDVWZSI-KRWDZBQOSA-N 460.531 1.645 0 40 JDAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1C 13117072 LFNFLELJROPOJE-AUSIDOKSSA-N 455.536 1.402 0 40 JDAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)cc1OC 13565620 LYLAVMIFNBJSMP-IBGZPJMESA-N 481.557 1.282 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 19311884 OSYSUDNKYBPSFM-MRXNPFEDSA-N 498.627 1.438 0 40 JDAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCCN1CCOCC1 19943637 KRSRDZSHWCHPSL-UHFFFAOYSA-N 451.520 1.762 0 40 JDAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20097986 BGRJFVCYGQMPHC-UHFFFAOYSA-N 479.580 1.363 0 40 JDAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1OC 20460627 KKHQIRFKKFZUGF-UHFFFAOYSA-N 491.551 1.837 0 40 JDAB COc1ccc([C@H](NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc2)cc1 22806566 CJRQLMQOFDEWDK-XUZZJYLKSA-N 457.596 1.706 0 40 JDAB O=C(CN1CCN(CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1)Nc1ccccc1Cl 22945014 XJQLKFXMASCQAF-UHFFFAOYSA-N 475.958 1.906 0 40 JDAB NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23989526 LPNIIMRWUDSEPA-IBGZPJMESA-N 470.501 1.263 0 40 JDAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 24970505 QKAPURMGJXPJIS-CRAIPNDOSA-N 476.555 1.779 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)cc1 28556971 SSJMSRDUYPZCDG-UHFFFAOYSA-N 460.560 1.539 0 40 JDAB CCN1CCN(C(=O)[C@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)CC1 32666637 YWPLQWFZCHCGMN-MAUKXSAKSA-N 459.996 1.739 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCCCn2c(=O)[nH]c3ccccc32)[C@H](C)O)cc1C 32911026 HKKMTJZNJQTHOX-OXJNMPFZSA-N 461.540 1.608 0 40 JDAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NCCCN3CCN(C(=O)OC(C)(C)C)CC3)cnc21 36392245 WWLRUTPEGYVHGY-UHFFFAOYSA-N 474.562 1.167 0 40 JDAB O=S(=O)(NC[C@@H]1CCCO1)c1cccc2c(S(=O)(=O)NC[C@@H]3CCCO3)cccc12 38711152 YIZYSVPDIYXLRV-HOTGVXAUSA-N 454.570 1.754 0 40 JDAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(OC[C@H](O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 96291515 RKUOQVRNGUJGEX-NEWSRXKRSA-N 482.514 1.727 0 40 JDAB CC1(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]21)[C@@](C)(O)C3 100145188 YCCXOTBTLJGELG-CIXYEJMQSA-N 468.631 1.965 0 40 JDAB Cc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1NS(C)(=O)=O 224306164 RXJGQQFDJIKDMO-UHFFFAOYSA-N 481.596 1.960 0 40 JDAB COC(=O)c1ccc(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)cc1 231614116 BUQOPWHNKSCMEU-DCMQEXTISA-N 481.549 1.712 0 40 JDAB CC(C)c1nc2ccccc2n1CC(=O)N1CC[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 257277850 NZTGHMXFCOCZQN-BVZFJXPGSA-N 493.568 1.131 0 40 JDAB CNC(=O)c1cccc([C@H]2CN(CC(=O)NCCc3nc4ccccc4[nH]3)CCN2C(C)=O)c1 257287711 PREVDYZGVXUHNL-JOCHJYFZSA-N 462.554 1.487 0 40 JDAB Cc1cc(C)n(CCOc2ccc(CN3CC[C@@](O)(CNC(=O)c4cscn4)[C@H](O)C3)cc2)n1 2037921691 KVTCGUAVAHLKGE-ISKFKSNPSA-N 485.610 1.763 0 40 JDAB O=C(O)c1ccccc1C(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5433743 LOYBQKOVJKWXOX-MOXQZVSFSA-N 490.472 1.947 0 40 JDAB biogenic,in-vitro O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 8894322 XKMJYUQUQZBMOJ-MBSDFSHPSA-N 453.520 1.600 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccccc1C(=O)NC1CC1 8901521 XNZSYTJYUXWNTO-SFHVURJKSA-N 473.599 1.822 0 40 JDAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)C1=O 9118194 MEFSUTBUTFAYQX-HSZRJFAPSA-N 460.498 1.668 0 40 JDAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)NCCN1C(=O)CSC1=O 9510116 HYSJWYJWKWEFBY-UHFFFAOYSA-N 465.491 1.903 0 40 JDAB NC(=O)CN1C(=O)/C(=c2\sc3nc(-c4cccc5ccccc45)nn3c2=O)c2ccccc21 11915387 RPVUWOAGEARREN-VXPUYCOJSA-N 453.483 1.721 0 40 JDAB C[C@@H]1CN(Cc2csc(NC(=O)CCNC3=NS(=O)(=O)c4ccccc43)n2)C[C@@H](C)O1 12733743 IKTXXUBFKHFQBE-ZIAGYGMSSA-N 463.585 1.820 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)NC(=O)NC1 12979802 YHOLXDDRZQQIEN-UHFFFAOYSA-N 451.501 1.148 0 40 JDAB C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1 12997789 FUOZPHMKBIKZHI-WMLDXEAASA-N 452.529 1.601 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1 13691089 PLWANOHYJIQKBY-UHFFFAOYSA-N 452.510 1.977 0 40 JDAB CN(C)C(=O)CN(C)C(=O)Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O 14124049 YYQGEEDVXKBUAO-UHFFFAOYSA-N 489.623 1.565 0 40 JDAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 14164257 XCQWJVLMNCMBIG-DLBZAZTESA-N 499.636 1.355 0 40 JDAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)cc1F 14226812 JGGFAOIMYLXNJA-SWLSCSKDSA-N 458.508 1.921 0 40 JDAB Cc1c(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C 14396536 MVSLCOHHSOIBFB-UHFFFAOYSA-N 458.540 1.893 0 40 JDAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 15721270 BZZSGOXWDYSEQB-NDXORKPFSA-N 483.521 1.810 0 40 JDAB in-vitro O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCOCC1)OCO3 19334874 XJZRSLBDHBECOT-OAQYLSRUSA-N 464.457 1.852 0 40 JDAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 19355116 DZEWOGNHYQMBQP-UHFFFAOYSA-N 466.494 1.609 0 40 JDAB COc1cc2c(cc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1)CC2 19796863 UELIQBXQEMBMOD-YJBOKZPZSA-N 457.595 1.763 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccccc2)CC1 21005497 HPQKAGFRADPQOI-SFHVURJKSA-N 459.568 1.859 0 40 JDAB Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(F)cc3)n2)c(C)c1Br 21455188 CUATWMIWKWTXPF-UHFFFAOYSA-N 465.283 1.993 0 40 JDAB O=C(CN1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)Nc1cccc(F)c1 22804665 RAPDWAQOYVQJPB-UHFFFAOYSA-N 476.574 1.603 0 40 JDAB CCCCN(C(=O)Cn1cccc(C(F)(F)F)c1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 22962620 LWOFJFLLEPQVAW-UHFFFAOYSA-N 457.453 1.789 0 40 JDAB CN1CCN(c2ccc(NC(=O)[C@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)cc2)CC1 29766042 RNBZRYLLFHGXDV-NRFANRHFSA-N 484.578 1.476 0 40 JDAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 35392980 HDSSNOUARQHZQI-IERDGZPVSA-N 450.495 1.344 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@H]2CS[C@@]3(C)CSCC(=O)N23)CC1 40149037 KLGXMWIXWPHOCL-VGSWGCGISA-N 462.641 1.793 0 40 JDAB COCCNC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1 71765050 NQECYVPEEXYMGS-UHFFFAOYSA-N 462.347 1.632 0 40 JDAB CCOc1cc(C=O)ccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 72481924 YLTZGWWLQOWIIL-MFKCLSPESA-N 496.465 1.360 0 40 JDAB CCN1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(CC)C(=O)[C@@H]4[C@H](c4ccccc4)N3[C@@H]2C1=O 100889317 KDGIJHBFUTXCFV-RXGLGVBBSA-N 458.518 1.762 0 40 JDAB CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1 138525112 YJDLJNAWLBVIRF-AEGPPILISA-N 467.954 1.940 0 40 JDAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222901356 JYZZIIHDORFORW-QGZVFWFLSA-N 475.567 1.430 0 40 JDAB CC(=O)N1CCCc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc21 224265027 WXENJHHHEHDJEF-UHFFFAOYSA-N 481.596 1.593 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)c1 408659538 STLGMNMABSTISM-CRAIPNDOSA-N 469.494 1.618 0 40 JDAB COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c(OC)c1 409118081 OTIKMIMNILDDLS-UHFFFAOYSA-N 471.557 1.504 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(Cc1nccn1C)CC2 1549166512 FYMDBLRUBCPLLD-QFIPXVFZSA-N 451.571 1.918 0 40 JDAB C[C@@]1(CCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H]2C(=C[C@H](O)[C@@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 1772591726 MMECOVCNRDIQHB-RFCMFCJQSA-N 498.613 1.198 0 40 JDAB O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 920923 OUAQVBVMPHNSFX-UHFFFAOYSA-N 467.569 1.601 0 40 JDAB CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 8750439 ASRHVSUEWVABKI-AWEZNQCLSA-N 466.585 1.863 0 40 JDAB CN(C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@H]1CCS(=O)(=O)C1 8861221 YLOLYAYAEXUZQL-KRWDZBQOSA-N 480.564 1.908 0 40 JDAB COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc(OC)c1OC 9090722 GSLQPKFJORDLLE-UHFFFAOYSA-N 452.485 1.691 0 40 JDAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)CC2=O)cc1 9191057 BUNDMGASJJNARO-GOSISDBHSA-N 484.578 1.873 0 40 JDAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccc2c(c1)OCCO2 9519763 DCROBDSKADJGIU-UHFFFAOYSA-N 499.545 1.684 0 40 JDAB CCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 10856002 ZTBOMHWDODQGAG-OAHLLOKOSA-N 487.538 1.656 0 40 JDAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=O)Nc1ccccc1F 11504530 MBADINABPWYCNP-JXMROGBWSA-N 491.497 1.751 0 40 JDAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12990540 ZUUWXBIIMSOTFJ-GOSISDBHSA-N 462.641 1.807 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)/N=c3\sc4ccccc4n3C)c2)CC1 13040667 WXFSPCZFQOKYDK-DQRAZIAOSA-N 458.565 1.834 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c2c1 14266617 MLMUDOOMOCGXPS-UHFFFAOYSA-N 455.496 1.981 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959820 SUTBASSTIJUPRM-SYSFZUQMSA-N 466.925 1.487 0 40 JDAB biogenic Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H]([C@H](C)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 16033034 RABFXJCHUUYKPR-CUCGOEMNSA-N 453.926 1.992 0 40 JDAB COc1ccc(CNC(=O)[C@H]2C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1OC 17125032 BOCJTSCDCPMRBX-LJQANCHMSA-N 456.451 1.092 0 40 JDAB COC[C@@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(C)cc1 19593771 BMTMUEKEJKTYBE-LJQANCHMSA-N 457.552 1.934 0 40 JDAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c(OC)c1 22333779 UIAJHTCPCZVCDS-AWEZNQCLSA-N 470.569 1.751 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)c(C)c1 22609539 XIECCRYWSWZSHE-NRFANRHFSA-N 464.570 1.176 0 40 JDAB O=S(=O)(c1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)N1CCOCC1 22793972 FSQODSIRJWRIRL-UHFFFAOYSA-N 459.568 1.754 0 40 JDAB COc1ccc(OCCN2CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 23641383 WWOXPJITALAXLO-UHFFFAOYSA-N 480.565 1.775 0 40 JDAB COc1ccc(C(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)cc1OC 28556963 ORYZNNLIJTZMDD-UHFFFAOYSA-N 454.531 1.999 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(OC(F)F)cc1 32669964 CYJSUHQSFUUGGT-DGCLKSJQSA-N 473.454 1.324 0 40 JDAB COc1cccc(NC(=O)C[C@H]2C(=O)NCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 36365985 ZBPYLAVPUGOURV-IBGZPJMESA-N 460.512 1.172 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)NCc3cccnc3)C2)cc1 95471229 VTWGQUYURQLMSB-AEFFLSMTSA-N 460.556 1.312 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 108875146 RLWPIYAZFZZMRN-NBOOPKSLSA-N 468.572 1.999 0 40 JDAB COCCn1cnc2ccc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(O)cc4)C3)cc2c1=O 524735376 YQOYPZYUXOGWTG-KRWDZBQOSA-N 450.495 1.778 0 40 JDAB CCc1nnsc1C(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2 643566450 QSQKRNVSBXWMTI-ZWKOTPCHSA-N 474.583 1.186 0 40 JDAB COC(=O)c1ccsc1N1CC[C@@H](NS(=O)(=O)c2cnn(C)c2C(F)(F)F)C1=O 1561346814 VBLMMOBYJUGQQI-SECBINFHSA-N 452.436 1.371 0 40 JDAB Cn1cccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c1=O 1565556589 WNJOPSCVGPGJQX-ATIYNZHBSA-N 458.518 1.818 0 40 JDAB CN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3438748 SDSJHDBDLKWFOF-UHFFFAOYSA-N 464.507 1.972 0 40 JDAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)N[C@@H]1CCS(=O)(=O)C1 8861062 OZPHZYKGSXTWGX-LJQANCHMSA-N 455.536 1.066 0 40 JDAB Cc1c(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C 9285192 PFNXKNPXPGTLDD-UHFFFAOYSA-N 492.579 1.306 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)NCc1ccc(F)cc1 9382044 RARLHPSRUXQXNR-UHFFFAOYSA-N 484.488 1.921 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3ccc(F)cc3)nc2n(C)c1=O 9411369 VWOIUBAGPCMFCP-AWEZNQCLSA-N 459.503 1.221 0 40 JDAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9576319 LGHKQIASISMYQM-LJQANCHMSA-N 483.949 1.691 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2C)cc1 9576601 KXAMQOUMUKMPMU-HXUWFJFHSA-N 461.540 1.173 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577967 DJEFIULOKWSKRX-LJQANCHMSA-N 481.958 1.518 0 40 JDAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCOCC2)cc1 9642012 ABHKFPGVVIPTCR-NRFANRHFSA-N 465.510 1.660 0 40 JDAB NC(=O)c1nn(CC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(=O)c2ccccc12 9665428 OLFPZMVJXFKYHW-UHFFFAOYSA-N 477.477 1.101 0 40 JDAB O=C(O)c1ccc(OCCNS(=O)(=O)c2cc(Cl)ccc2OCC(=O)N2CCOCC2)cc1 12429050 XRKDBRHAXGQPID-UHFFFAOYSA-N 498.941 1.633 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC 12467485 HZDKTDXVSFJOIN-SFHVURJKSA-N 487.538 1.885 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(=O)[nH]c1=O 13041718 WCJGNLMANDZADU-IYBDPMFKSA-N 461.563 1.473 0 40 JDAB O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 14100771 PNNNPLHGVIXDJH-UHFFFAOYSA-N 497.209 1.970 0 40 JDAB O=C(N[C@H](CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1)c1ccccc1 14201761 WKOBVNNJLONAJP-FGZHOGPDSA-N 455.580 1.879 0 40 JDAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 14245181 FZCYRVOZEXZTOG-UHFFFAOYSA-N 490.607 1.802 0 40 JDAB COc1ccc2cc(CN(C)C(=O)CN3CCN(C(=O)CN4CCOCC4)CC3)ccc2c1 22550563 QLDOASNNNACCRL-UHFFFAOYSA-N 454.571 1.283 0 40 JDAB Cn1cc(S(=O)(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)c(=O)n(C)c1=O 22845196 CMNWEHVMYOLPCO-UHFFFAOYSA-N 482.562 1.352 0 40 JDAB CC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 27345744 RUIHARCVLAQFOF-KRWDZBQOSA-N 454.495 1.914 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1 32748114 AKNOKWXCARWARR-UHFFFAOYSA-N 491.658 1.307 0 40 JDAB CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1 32811079 UUSFHMQTJJWLTJ-QFIPXVFZSA-N 474.539 1.741 0 40 JDAB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)nc12 33291929 VNGZEWAQEIAPTF-UHFFFAOYSA-N 496.955 1.695 0 40 JDAB COc1ccc(CC(=O)Nc2ccc(-n3cncn3)c(F)c2)cc1S(=O)(=O)N1CCOCC1 40148992 WAYQIZSLGBJZQT-UHFFFAOYSA-N 475.502 1.617 0 40 JDAB C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)NCc1ccco1 58014458 KSRSFPKXDMNAQW-AWEZNQCLSA-N 461.544 1.170 0 40 JDAB CCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)C1 58016705 PPJBALCFBONYOB-QFBILLFUSA-N 455.577 1.389 0 40 JDAB COc1cc([C@@H](c2c(O)n3c(nc2=O)SCC3)c2c(O)nc3n(c2=O)CCS3)ccc1O 102486140 UBPMQDDANBOVLF-GFCCVEGCSA-N 474.520 1.317 0 40 JDAB COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 135665015 BBWMYTZGYJMHRX-HBMCJLEFSA-N 452.555 1.741 0 40 JDAB Cc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 224449165 YAUFJGLMDRFSTQ-UHFFFAOYSA-N 468.597 1.990 0 40 JDAB O=C(Cn1ccccc1=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555857 HUORGPGUHMUNGY-NVQXNPDNSA-N 458.518 1.667 0 40 JDAB O=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)Cn3ccccc3=O)CC[C@]1(c1ccccc1)CC2 1565556693 RDMSBRQTPFENQW-FNZWTVRRSA-N 472.549 1.517 0 40 JDAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(CC3CCCC3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242101 GJMKFRZBACTFDT-FKBYEOEOSA-N 455.603 1.968 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1 2133787 QYQWWRVZUNYMAM-WQRHQGSYSA-N 492.525 1.703 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccccc4F)n3N)CC2)cc1 3446807 QFBMDROKBYBQPM-UHFFFAOYSA-N 490.586 1.732 0 40 JDAB N=C(N)NCCCCCCCCC(=O)N[C@H](CCCN)[C@@H](O)CCCCCCCCNC(=N)N 4887729 UIPBKZGYQDPIPY-RTWAWAEBSA-N 484.734 1.999 0 40 JDAB biogenic CN1CCN(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 9192564 DTVKSUDPBSDXDZ-UHFFFAOYSA-N 452.346 1.363 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnn(-c2ccccc2)c1=O 9789358 QVCJYRKHQPRKSO-UHFFFAOYSA-N 486.554 1.641 0 40 JDAB COc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1OC 10153084 HVZKVJHOXIBKQR-HXUWFJFHSA-N 466.538 1.383 0 40 JDAB CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCS(=O)(=O)C1 11336428 YYCGWQTURYQEGH-GOSISDBHSA-N 486.612 1.362 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)cc2)CC1 16044993 CQHGDMVPONFQQL-UXHICEINSA-N 484.640 1.916 0 40 JDAB O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 16045116 ODBPEPIAOOFGTL-GOSISDBHSA-N 496.925 1.683 0 40 JDAB O=C(O)CNC(=O)CNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 16916048 CGRYFDUUNKPVDL-LJQANCHMSA-N 485.493 1.122 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1 17050789 SPRBOUKKENDTRH-UHFFFAOYSA-N 475.592 1.526 0 40 JDAB COc1cccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC 20142119 QSXMRQTXNJSLKW-OAQYLSRUSA-N 486.598 1.767 0 40 JDAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1C 22385763 LIGIHTRZFDFDAN-MRXNPFEDSA-N 452.559 1.634 0 40 JDAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1 23462006 QQIRMIPOJHVDID-UHFFFAOYSA-N 457.560 1.355 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O 23486619 DXNXIUFZOXCVTJ-NRFANRHFSA-N 464.494 1.696 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)c1C 24987978 RNMWWIRXEOEJFE-NRFANRHFSA-N 476.643 1.285 0 40 JDAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 32944989 OPNKUDDOAWCMRD-UHFFFAOYSA-N 457.892 1.090 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1[C@]1(C)NC(=O)NC1=O 58914827 OZOXMRQFZVRXIQ-QFIPXVFZSA-N 458.540 1.569 0 40 JDAB COC(=O)c1c(NC(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@@H](C)C2 97527145 PNKVIXOYBYMGPX-CABCVRRESA-N 462.616 1.883 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 105380894 CPBSHRHZWWGOEB-XYWGMNTOSA-N 463.490 1.279 0 40 JDAB biogenic Cc1cn([C@H]2CCN(C(=O)C3(Cc4ccccc4)CCN(C)CC3)CC[C@@H]2O)c(=O)nc1O 257263564 LQOPYMAPNMBYOX-SFTDATJTSA-N 454.571 1.736 0 40 JDAB Nc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)C1)C2 257298868 RNOOJQNDBSDNQR-DEOSSOPVSA-N 461.478 1.853 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)c1 408535797 WMPACSBTGMLYNT-UHFFFAOYSA-N 461.949 1.693 0 40 JDAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1 1873217 DSSIPJZTOOCAAG-SFHVURJKSA-N 466.397 1.736 0 40 JDAB CC(C)(CC(=O)O)CC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12 4147923 ONIAKLGUNUQQBW-ZCLUNYJNSA-N 497.512 1.366 0 40 JDAB biogenic,in-vitro CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)n2C 8724913 JBAQRRDLAHPRLB-UHFFFAOYSA-N 482.541 1.803 0 40 JDAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)NC1CCCC1 9139880 NSAUAVHYECPFTI-SFHVURJKSA-N 466.604 1.769 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9605884 PFMKKAUJTJZOQO-GJZGRUSLSA-N 493.655 1.968 0 40 JDAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9661964 JJFSUEWRXKWIDQ-FQEVSTJZSA-N 470.551 1.073 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 9664794 COTHJYVSAXRYDQ-UHFFFAOYSA-N 466.512 1.994 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)n(C)c1=O 9731488 QTDCEBCJQPOMKY-UHFFFAOYSA-N 450.421 1.691 0 40 JDAB CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9838264 PZDBNTGKAHXOQY-UHFFFAOYSA-N 466.537 1.670 0 40 JDAB Cc1c(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)oc2ccc(Br)cc12 10203587 CFHKHFNSSLZMDO-UHFFFAOYSA-N 464.316 1.647 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)[C@H](C)Oc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708192 CBJQVSKPEVUHCS-INIZCTEOSA-N 491.564 1.829 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)cc1 12071768 IDAGIOOVBRDZBD-UHFFFAOYSA-N 498.540 1.461 0 40 JDAB COC(=O)[C@]1(C(F)(F)F)N=C(c2cc(OC)c(OC)c(OC)c2)OC(N2CCOCC2)=N1 12418597 HDXJRFJQOKMMEB-SFHVURJKSA-N 461.393 1.609 0 40 JDAB CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O 12654661 LEMPYFYOMVTZIQ-KZNAEPCWSA-N 455.552 1.336 0 40 JDAB biogenic O=C(OCc1nnc(-c2ccccc2Cl)o1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12753765 UYOGCYIGTFMDKK-LLVKDONJSA-N 452.876 1.599 0 40 JDAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12871141 CTLRQKDRQMLQIA-UHFFFAOYSA-N 488.488 1.403 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)n1C 14110571 SGPAIHCYDNHHFI-ZIAGYGMSSA-N 452.558 1.108 0 40 JDAB O=C1NC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14234374 QZSGHBONBPPJPS-UHFFFAOYSA-N 460.478 1.834 0 40 JDAB Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)s1 14245930 VMHHMJJVKLVFCJ-UHFFFAOYSA-N 458.583 1.831 0 40 JDAB CCSc1nnc(NC(=O)CSc2c(COC)cnc3c2c(=O)n(C)c(=O)n3C)s1 17316899 OQIQXEGGRWBQBL-UHFFFAOYSA-N 468.586 1.473 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 18056918 LEVVLUJWGMSXHK-IRXDYDNUSA-N 461.540 1.760 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1 19831349 SQMZIAFETBBWPL-SFHVURJKSA-N 466.538 1.749 0 40 JDAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 23408852 BINWKLPDUUCCDS-QFIPXVFZSA-N 474.514 1.319 0 40 JDAB CCc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1 32795553 VXQWERIPHZIYMH-UHFFFAOYSA-N 470.551 1.779 0 40 JDAB Cc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)c1C 32945075 HNWCZJXVXQHNBZ-CVEARBPZSA-N 459.524 1.874 0 40 JDAB Cc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32957550 BSECWQSBQAINPD-LBPRGKRZSA-N 451.401 1.829 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@H]2N=NN(CC(=O)N3CCN(c4ccccc4)CC3)[C@H]2C1=O 102829409 MOXBGFFHDOPNOS-LEWJYISDSA-N 476.493 1.115 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222615142 YLDFHNBLIQVAAX-OAHLLOKOSA-N 479.530 1.526 0 40 JDAB C[C@H](C(=O)NCCCO)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222705302 UIWTXDNBGQASDQ-LJQANCHMSA-N 461.584 1.364 0 40 JDAB C[C@H](C(=O)NCCO)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222733789 LWWQBCDWGVUGMS-GOSISDBHSA-N 473.595 1.586 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224449015 AHSAKQLLCKJUCA-UHFFFAOYSA-N 470.569 1.464 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12)C(C)C)C(=O)O 229926149 ZZHGKGQIPZGFLE-CMNPEQBISA-N 486.562 1.139 0 40 JDAB biogenic,in-vitro CCOC(=O)C1=C(CN2CCC[C@H]2C(=O)OC)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 254814612 JKEXNNYXSDSBNZ-PXNSSMCTSA-N 461.515 1.650 0 40 JDAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCCN1CCOCC1 408594815 QVCDUFOEIUONAQ-UHFFFAOYSA-N 453.948 1.968 0 40 JDAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408672402 ZAWPHLAFHBRCJC-LBBLDFNBSA-N 454.479 1.931 0 40 JDAB Cc1ccc2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 2161217 PFGHGTKBDRJXQS-FAELBMERSA-N 477.473 1.509 0 40 JDAB biogenic Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCS(=O)(=O)C4)nnc23)c1 3431740 QXKQCNLCLRRKST-OAHLLOKOSA-N 483.575 1.737 0 40 JDAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 9253234 XRGUXOAWYVGPKY-QHCPKHFHSA-N 470.551 1.594 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NC1CC1 9306346 RPOOVXMEPVVAQF-ACJLOTCBSA-N 479.628 1.902 0 40 JDAB Cc1ccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nnc2N2CCOCC2)cc1 9321629 WVKYTHXNSHSUEM-UHFFFAOYSA-N 499.597 1.790 0 40 JDAB COC(=O)c1ccc(N2CN=c3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n3C2)cc1 9410150 AKTIBRGVASKKSZ-ODLFYWEKSA-N 469.519 1.606 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1 9576530 YSDVFVFJVJCRSW-LJQANCHMSA-N 453.561 1.388 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1F 9577872 LPFHLEUHHWYARV-HXUWFJFHSA-N 493.513 1.033 0 40 JDAB Cc1nc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)nn1-c1ccc(F)cc1 9579891 YIYSOPGCNVQNGR-FQEVSTJZSA-N 451.458 1.981 0 40 JDAB Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 10386201 XFCUVXNOJHODHX-ZDUSSCGKSA-N 484.340 1.017 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cc1C 12783293 HTQASQGUHDETRT-RXVVDRJESA-N 496.607 1.421 0 40 JDAB CCC(=O)N(c1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)s1)C1CC1 12785710 DFGWLGUSNAQWNV-UHFFFAOYSA-N 451.574 1.724 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](Cc4ccccc4)n4cnnn4)CC3)n2)cc1 12807169 CTBNUCUHGWGZNT-OAQYLSRUSA-N 474.525 1.860 0 40 JDAB CCc1ccccc1OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13040649 WLMWJYDZCFSIBF-UHFFFAOYSA-N 452.511 1.788 0 40 JDAB COc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O 13670833 DBQLCVGIHYVZRJ-UHFFFAOYSA-N 481.596 1.303 0 40 JDAB NC(=O)Cn1c(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc2c1=O 14022863 YBNUITBQAFOKMV-UHFFFAOYSA-N 463.494 1.461 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013096 SRVZEVYTLGSSDP-XQNUDUSMSA-N 470.888 1.584 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC 20033190 VBVNLICYEGHKNW-UHFFFAOYSA-N 467.569 1.318 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1 21489191 BGNOUTOZSCRZDX-UHFFFAOYSA-N 494.639 1.856 0 40 JDAB O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1C(=O)NC1CCCC1 32945178 ZEOFMQOIOFONPR-UHFFFAOYSA-N 467.478 1.999 0 40 JDAB CCc1ccc(N2CCN(CCCNC(=O)c3cc(S(N)(=O)=O)ccc3OC)CC2)cc1 96235342 BKPXYNGUISPACR-UHFFFAOYSA-N 460.600 1.847 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S 104195366 UULCACGJHWSRRB-YHZBMZHBSA-N 470.551 1.495 0 40 JDAB C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 106362067 LBTSRSJNTNGWCF-CZJQDCFOSA-N 485.530 1.468 0 40 JDAB biogenic Cc1c([C@H]2C[C@@H](C(=O)Nc3cc(Br)ccc3O)N(C)S(=O)(=O)N2)cnn1C 208531361 IMLPXYIYCZEASV-OCCSQVGLSA-N 458.338 1.415 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222795051 NTXIBRCNMKDXRS-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB Cn1nc(C(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)cc1-c1ccc(F)cc1 257226512 FKXDWBJZTBLPIH-FPOVZHCZSA-N 480.562 1.290 0 40 JDAB NC(=O)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408655721 LMSUIFYDXVGACX-TUSGLPLESA-N 459.285 1.908 0 40 JDAB O=S1(=O)CC[C@H](N(CCNS(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)C1 575420597 COIVUFHVEQJTQV-INIZCTEOSA-N 494.563 1.121 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(CC3CCCC3)C[C@H]21 1534613205 QJPWVWIXWRSZSI-XJUOHMSHSA-N 489.642 1.294 0 40 JDAB CCCc1cccc(OC[C@H](N)C(C)C)c1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O 2037879509 ALEOEJQMYSRQQK-FHWLQOOXSA-N 465.591 1.707 0 40 JDAB COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1OC 3378621 ICBJVIWGIADGFU-UHFFFAOYSA-N 462.402 1.581 0 40 JDAB O=C(c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1)N1CCN(c2ncccn2)CC1 4077177 ACJFARJXYDXLBH-UHFFFAOYSA-N 458.526 1.191 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1 8694096 WCJSXJCVEYXFPK-FQEVSTJZSA-N 492.506 1.038 0 40 JDAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 8791096 ODSSGDXDVMWCPA-GQGLESIBSA-N 484.594 1.293 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N[C@H]2CCS(=O)(=O)C2)cc1 8884063 NAWXBFYTIXRNAI-NSHDSACASA-N 450.585 1.287 0 40 JDAB CC[C@@H](c1nnc(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)N(C)C 9051496 MLZQLBMAHFIECB-ZBFHGGJFSA-N 485.614 1.682 0 40 JDAB O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1ccc(F)c(Cl)c1 9283215 NEXRXSCHFLWEGW-UHFFFAOYSA-N 469.882 1.312 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccccc3)CC2)cc1 9435692 GZXBKKWNTBGEDG-UHFFFAOYSA-N 486.594 1.868 0 40 JDAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 9643643 FQWQGYHXCBLEMP-QHCPKHFHSA-N 474.481 1.195 0 40 JDAB CCc1cccc(OC[C@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10385124 JYIOMCXGVZEDQQ-GOSISDBHSA-N 455.559 1.672 0 40 JDAB COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12648173 JUXOLKXMOLRWLC-UHFFFAOYSA-N 478.523 1.667 0 40 JDAB CC(C)(C)NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)CC1 12926663 GNZCFMPCNPJNFU-JOCHJYFZSA-N 463.966 1.166 0 40 JDAB CNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1 13005590 XJKOWAHTQXHHCE-BTYIYWSLSA-N 451.545 1.888 0 40 JDAB Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 13097062 GMGCGKXUMMTMDF-WCWDXBQESA-N 464.503 1.580 0 40 JDAB Cc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)N1CCOCC1 13126802 CMIBNMJWAGOYAT-UHFFFAOYSA-N 458.500 1.009 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccc(OC)cc1 13509183 CIBXOYMHOJNZAF-HSZRJFAPSA-N 483.525 1.336 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)ccc1OC 14171990 JMFNDHHLYZHDGF-UHFFFAOYSA-N 483.568 1.736 0 40 JDAB CCN(C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)[C@@H]1CCS(=O)(=O)C1 14922090 AQJZKSHJQOOUOI-GHTZIAJQSA-N 497.683 1.296 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16024763 BVCLQFWTODNWLT-VKDGWMQASA-N 453.470 1.531 0 40 JDAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1 16035710 RUQQFQQMPXBOBR-MTJIALIYSA-N 463.556 1.676 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NCc1ccc(F)cc1 17192550 DNVRROUVQSVJPZ-UHFFFAOYSA-N 466.498 1.782 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)c1 20032123 RMRZBFRQMCVITK-MRXNPFEDSA-N 497.595 1.068 0 40 JDAB CN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(F)cc2)CC1 20080992 BPNBLBQOAKHLSM-QFIPXVFZSA-N 477.500 1.768 0 40 JDAB CCN(C(=O)[C@H](C)Sc1nnc([C@@H]2COc3ccccc3O2)n1C)[C@H]1CCS(=O)(=O)C1 21669885 XGCRAUXYAPHTGW-ZQIUZPCESA-N 466.585 1.844 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 23248884 RVAPRKIQPUWVLL-VWLOTQADSA-N 463.538 1.238 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 26179581 GYTZNATXMSAAAF-UHFFFAOYSA-N 495.623 1.499 0 40 JDAB COc1ccc(OC)c(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)c1 31773607 ZHCREOJGPUBBQR-ICSRJNTNSA-N 457.545 1.615 0 40 JDAB CCN(CC)C(=O)CN1CCCN(C(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)CC1 32826978 ABZOJFZOQMMFLJ-NRFANRHFSA-N 477.631 1.152 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC[C@H]2CCCC[C@H]21 35349141 JBKPPULHPCJIDB-UYAOXDASSA-N 463.600 1.945 0 40 JDAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1cccs1 37187858 QCLRMWPHUQWFCV-HXUWFJFHSA-N 470.595 1.092 0 40 JDAB CC(C)NC(=O)[C@@H](C)OC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 39996318 UCXUUJAAYHRVDG-DOMZBBRYSA-N 477.377 1.439 0 40 JDAB Cc1cc(C(=O)NC2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)no1 48333405 JWXVCIQKYCRBFO-MRXNPFEDSA-N 479.559 1.410 0 40 JDAB CS(=O)(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 71328447 HNHUAWGCRXCWJB-UHFFFAOYSA-N 497.489 1.834 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 102738335 RPXOVBBDURMQAI-QZTJIDSGSA-N 451.520 1.224 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C2CCCC2)c(=O)[nH]c1=O 102931553 YIINKPMTPWJEKW-HOTGVXAUSA-N 457.531 1.146 0 40 JDAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 103376732 XWTVDCXVCGBENU-FNBYNPPRSA-N 457.483 1.929 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCN1CCC[C@@H](C)C1 224121075 YKYCTUVTJMGLBT-LJQANCHMSA-N 467.632 1.887 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCSc3ncn[nH]3)CC2)c1 226078373 ONZCCLAFCQBTHW-UHFFFAOYSA-N 455.562 1.131 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 409215758 FAWYHMDEGRPWAU-CEMPLAKHSA-N 491.569 1.971 0 40 JDAB COc1ccc(OC[C@H](O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 2421967 LVUWOYOPMGLSJX-QGZVFWFLSA-N 465.510 1.934 0 40 JDAB COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cnccn1)C(C)C 4201109 HZSKTBBOZNDUAM-SXLOBPIMSA-N 498.540 1.204 0 40 JDAB biogenic,in-vitro NC(=O)[C@@H]1CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 8723689 AIKYGIDPNOQIIS-NRFANRHFSA-N 472.567 1.943 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 8728112 UTSLMGYUKFRJGC-OXQOHEQNSA-N 455.964 1.779 0 40 JDAB COc1cc(CCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(S(=O)(=O)O)cc1OC 8783061 QDYOXMDNJTYVLB-UHFFFAOYSA-N 484.552 1.598 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 8883907 VRKGEKLPABRUFY-UHFFFAOYSA-N 490.582 1.367 0 40 JDAB CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 9061007 XEFXKVGPWXXDIZ-YPMHNXCESA-N 450.355 1.751 0 40 JDAB Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)NCc4ccco4)n3)=C2)cc1 9290162 JYYWNQGKLNMJFT-UHFFFAOYSA-N 496.549 1.911 0 40 JDAB COCCN(C(=O)CNc1ccc(C(F)(F)F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9314121 DPCBGFOEHBJVPX-UHFFFAOYSA-N 457.453 1.885 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 9582623 OTBOTTZCNGITRS-UHFFFAOYSA-N 471.605 1.419 0 40 JDAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9638477 HVWYFKGYMKEGFG-GFCCVEGCSA-N 496.636 1.871 0 40 JDAB CC[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)o1)N(C)C 9662069 SDRFCNWDPYETMW-MRXNPFEDSA-N 453.590 1.708 0 40 JDAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccc(F)cc2)CC1 9764322 RGKXMQRDEWIGCP-UHFFFAOYSA-N 467.549 1.655 0 40 JDAB O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1 12856257 GBZVOSLBZMQJIB-FUHWJXTLSA-N 495.941 1.033 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)NC(=O)NC1 12973173 XYHFIUODXKPGMK-UHFFFAOYSA-N 469.491 1.287 0 40 JDAB COCCN(C(=O)CN(C)Cc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13031564 HNSHGYZVPWSSFV-UHFFFAOYSA-N 465.554 1.587 0 40 JDAB COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3cc(C)nc4ncnn34)CC2)cc(OC)c1 13565693 SVFVDGDKVDAWPI-OAQYLSRUSA-N 481.557 1.282 0 40 JDAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)Oc2ccccc21 13677238 RPNHEHAYEVYOLM-GOSISDBHSA-N 462.480 1.816 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15968725 WPIKQHOXASTHMB-VLMJQKPGSA-N 460.534 1.532 0 40 JDAB biogenic COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 19960843 YJFZFCJZWKCSLL-IFOBJOEFSA-N 461.518 1.898 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2)CC1 20638775 XUJDLKNPJFDANN-JOCHJYFZSA-N 479.581 1.481 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1 21140867 RQNPJZQUZZWRKQ-UHFFFAOYSA-N 485.526 1.486 0 40 JDAB CCNS(=O)(=O)c1cccc(C(=O)OCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)c1 22083781 JTDCESOHXJUIQQ-UHFFFAOYSA-N 494.595 1.962 0 40 JDAB COc1ccc([C@@H](NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc2)cc1 22806572 CJRQLMQOFDEWDK-URXFXBBRSA-N 457.596 1.706 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(c3ccccc3O)CC2)C1=O 35268084 UKFKQVWXQUFGFJ-DEOSSOPVSA-N 451.527 1.489 0 40 JDAB CNS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 226050921 BMRONTUYPIQPQB-UHFFFAOYSA-N 479.624 1.671 0 40 JDAB Cc1ccc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)c(=O)n1C 257266029 MBHQKSQFNCMMQN-UGKGYDQZSA-N 453.539 1.852 0 40 JDAB COc1cc2nc(C)n(CCN3C(=O)[C@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)c(=O)c2cc1OC 524729373 QPTQDKBBRWYXDR-VAQYAFAPSA-N 492.532 1.948 0 40 JDAB biogenic Cc1nc(CNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)no1 643558192 GXKUYHJABRKXCU-UHFFFAOYSA-N 455.559 1.998 0 40 JDAB CN1CC2(CCN(C(=O)c3ccncc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574109 CEALUAJZINCHJH-LEWJYISDSA-N 453.539 1.509 0 40 JDAB COCC(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643577741 FNHFVLVQDNPQGD-FCHUYYIVSA-N 462.587 1.583 0 40 JDAB CN(C)CCCC1=CC2=CC=CC[C@H]2Nc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21 1569995730 MQXLKLKMEWHDIK-MGDBBOKLSA-N 472.538 1.363 0 40 JDAB O=C(O)CCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2 4150070 OLEQUTSHLXCGTC-UONOGXRCSA-N 465.553 1.911 0 40 JDAB biogenic,in-vitro O=C1N[C@]2(CCOc3ccccc32)C(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1 8894493 FCUUKICPCUIDNT-QFIPXVFZSA-N 457.508 1.437 0 40 JDAB Cn1c(=O)c2c(nc3n([C@H]4CCS(=O)(=O)C4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 9158840 RZAQHEXLMHRFAK-ZDUSSCGKSA-N 492.355 1.476 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9209299 BJSPDWHPMBCXDT-UHFFFAOYSA-N 498.605 1.998 0 40 JDAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)N1CCCC1 9442842 ZGHYDGVPHZGTAV-AWEZNQCLSA-N 452.558 1.861 0 40 JDAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)CC2)c(F)c1 9847348 OQSIYCHTJYEFLQ-RUZDIDTESA-N 480.496 1.907 0 40 JDAB CN1CCN(n2c3c(c(SCC(=O)N4CCN(c5ccccc5)CC4)nc2=O)CCCC3)CC1 10255183 MIDZGOUFQRUNKD-UHFFFAOYSA-N 482.654 1.446 0 40 JDAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)N1CCNC1=O 12624534 MLABFHHZYJGRAZ-UHFFFAOYSA-N 459.480 1.155 0 40 JDAB CC(C)[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O 13070530 FAIDJESGHSVVCW-FZKQIMNGSA-N 473.507 1.525 0 40 JDAB CC(C)n1c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2ccccc2c1=O 19315858 SCPHXLGFGVXNOK-MRXNPFEDSA-N 464.613 1.401 0 40 JDAB COC(=O)[C@H]1[C@@H](C(=O)OC)C2(c3ccccc3)NC1(c1ccccc1)[C@@H](C(=O)OC)[C@H]2C(=O)OC 19802582 VXRXSZKLAPGLOI-ZGYCHBJXSA-N 481.501 1.551 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)NCCc2ccccc2)CC(=O)N3)C1 19821464 AVSUBFDOBAGCCF-DLBZAZTESA-N 467.526 1.334 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(F)cc1 20031184 XMFVHHDROMBHFL-UHFFFAOYSA-N 483.587 1.688 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C(=O)NCc3ccccn3)C(C)C)c(=O)c2cc1OC 20761765 LTTFUMVLJSODEK-NRFANRHFSA-N 453.499 1.266 0 40 JDAB biogenic COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1 32596081 FFTNUHNGWVVWLS-UHFFFAOYSA-N 463.512 1.821 0 40 JDAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 32899325 SKHHYQKQJOQFRG-CQSZACIVSA-N 456.517 1.972 0 40 JDAB Cc1c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c(=O)n(-c2ccccc2)n1C 33018818 ZMFFICSHQXTNRS-UHFFFAOYSA-N 486.550 1.953 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)sc2c1CCC2 35296264 SPVZBWOSSFTBJC-NTEUORMPSA-N 474.608 1.893 0 40 JDAB NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)c1 89769937 GGNVRYWUNPXPOT-NSHDSACASA-N 454.350 1.654 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 100253299 JHUFGLRYBFTRHU-QILISPFLSA-N 477.517 1.598 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225435679 JLUMGEMWDMPHHU-HNNXBMFYSA-N 468.526 1.741 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1OC 408651757 DTHSBMGQVGQJJR-INIZCTEOSA-N 455.467 1.687 0 40 JDAB Cc1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc(C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 575420685 JCCFGNGGVWBTPJ-NVPYSNMXSA-N 474.648 1.952 0 40 JDAB O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@H]1N2Cc1cccc(F)c1 575421197 NOTPRVLICDJDQP-URSFVKLHSA-N 482.574 1.614 0 40 JDAB Cc1nc(/C=C/C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)CC(C)C)CC2)cs1 643586445 CWCDHTWEZVSCRV-OYYIROCXSA-N 483.631 1.061 0 40 JDAB COc1cc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCOCC2)cc(OC)c1OC 1554760195 FQUABZFXRLWYGD-OAHLLOKOSA-N 452.533 1.091 0 40 JDAB CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)nc(O)cc1=O 9441912 BXYGPASMGNYHGE-UHFFFAOYSA-N 498.583 1.119 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9632530 ILENZSJCXMBCGE-UHFFFAOYSA-N 479.580 1.744 0 40 JDAB COc1ccccc1N1CCN(C(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)CC1 9907239 PIEUUQHHOFGEOU-UHFFFAOYSA-N 470.545 1.848 0 40 JDAB CCCCCCn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)cn23)n(C)c1=O 10103797 KCIZFZFUDFJGFN-UHFFFAOYSA-N 458.544 1.675 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 11132441 HWZNZANGSQKOBX-UHFFFAOYSA-N 453.542 1.382 0 40 JDAB Cn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 12427927 ALFJMMOFGSZHFU-UHFFFAOYSA-N 484.925 1.643 0 40 JDAB CCOc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1 12697369 YDIKVPWZSTYBBI-UHFFFAOYSA-N 494.570 1.299 0 40 JDAB COc1cc([C@H](C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)ccc1O 12703187 MGTNXKNIGRDRMY-JOCHJYFZSA-N 498.540 1.577 0 40 JDAB C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12908925 LADHYLUAEYFVMQ-ZDUSSCGKSA-N 458.496 1.180 0 40 JDAB CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12978043 PCSJVCHXHOPLTE-UHFFFAOYSA-N 493.605 1.778 0 40 JDAB COc1ccc(CC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1S(=O)(=O)N1CCOCC1 12996077 WDHDGXRIGYGXOT-UHFFFAOYSA-N 453.605 1.684 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(c4ccccc4)CC3)CC2)c(C)c1 13038847 QNFMNAPXIWBESN-UHFFFAOYSA-N 456.612 1.959 0 40 JDAB CCOc1ncccc1C(=O)N(CCCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13039529 VDCMVMSJWZOBOV-UHFFFAOYSA-N 453.499 1.644 0 40 JDAB O=c1[nH]c(NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2 13564765 ZRPRMLVMOSQVIQ-UHFFFAOYSA-N 464.530 1.489 0 40 JDAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)NC1=NN(c2ccccc2)CC1=O 13572588 MGOPBYPYDMGZIY-JKSUJKDBSA-N 481.603 1.805 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(NC4CC4)s3)CC2)cc1 14070621 FRQMZLKBIPSITK-UHFFFAOYSA-N 481.625 1.940 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O 14373980 IOZRSACCSCYFOR-UHFFFAOYSA-N 492.579 1.743 0 40 JDAB O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)Nc1ccc(OC(F)(F)F)cc1 16849748 WEVPKQQTLNNINX-LBPRGKRZSA-N 471.417 1.490 0 40 JDAB Cc1occc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 17913604 GQHNDKPCMCILKI-UHFFFAOYSA-N 455.920 1.973 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)c1 18281173 OHLKYTGVJQKLSA-VWLOTQADSA-N 496.589 1.530 0 40 JDAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1 19353090 CCAAPWSWGCMDOA-UHFFFAOYSA-N 474.470 1.232 0 40 JDAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCO2 21332606 IRRVNYIKJYPOHI-AWEZNQCLSA-N 492.506 1.468 0 40 JDAB COc1ccc(C)cc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22406119 VIAQVRWZWAHSGP-UHFFFAOYSA-N 466.542 1.405 0 40 JDAB CN1CCN(CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1 22829615 OCHDGDFDXQIHQO-UHFFFAOYSA-N 470.945 1.879 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCN3CCN(C)CC3)Oc3ccccc32)cc1 22829814 KDPBTKLFSPZYTO-HSZRJFAPSA-N 472.611 1.705 0 40 JDAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23817787 UQOMXVDDFJHSDI-UHFFFAOYSA-N 475.574 1.912 0 40 JDAB O=C(Cn1nnc2ccccc2c1=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 24534825 KEXZPHHOPZOMRO-UHFFFAOYSA-N 453.524 1.555 0 40 JDAB COc1ccccc1[C@@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1nccn1C 32843483 IZSOVCAHRXLFSY-HXUWFJFHSA-N 453.524 1.763 0 40 JDAB CCc1ccc(C(=O)NCc2ccccc2NS(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1 48363653 IFMYXYGIRKRVJP-UHFFFAOYSA-N 481.596 1.571 0 40 JDAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3ccc(F)cc3)nc12 48988917 OJVXKABDTWIVEW-INIZCTEOSA-N 494.527 1.571 0 40 JDAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC(O)CC3)cc2c1 57594844 HTNYGKGNQHXMOV-NQIIRXRSSA-N 454.531 1.638 0 40 JDAB Cc1ccc(S(=O)(=O)c2cnc(N3CC(=O)N(CCc4ccccc4)C(=O)C3)nc2N)cc1 71771783 ROXVXKLOQWALNZ-UHFFFAOYSA-N 465.535 1.618 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCc3nc(NC(=O)[C@H]4CCCO4)sc3C2)cc1 77192029 KLYGUNSLZDAQKN-MRXNPFEDSA-N 464.569 1.709 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3OC)CC2)c1 96305316 NXVMPCUMUSQGEQ-QFIPXVFZSA-N 495.580 1.182 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCCN(C)C 101470526 FISPCNOZARKNRS-YESZJQIVSA-N 473.039 1.607 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1Cl 226047267 ZFMIRJQLPVSGCR-UHFFFAOYSA-N 490.003 1.372 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)c2ccccc2O1 226068959 GCSNEIOMKJZYJZ-KRWDZBQOSA-N 452.460 1.422 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 408658280 QMWLFORMVHWRTD-MRXNPFEDSA-N 452.467 1.629 0 40 JDAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(C(=O)Cn2cnnn2)CC1 520429136 HNMPRCOTNCEYAO-UHFFFAOYSA-N 474.500 1.578 0 40 JDAB NC(=O)C[C@H](c1cccc(O)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 524729877 MTTLFXVCVZPJHU-OXFYSEKESA-N 477.517 1.839 0 40 JDAB biogenic CC(C)C[C@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 2628436 XJIIAAZPYVZDQY-MRXNPFEDSA-N 456.952 1.139 0 40 JDAB Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)COCC(=O)O)[C@H]2C(=O)N3)c1C 8296884 WUFMYUIRBTYGGX-UGKGYDQZSA-N 451.479 1.723 0 40 JDAB biogenic,in-vitro Cc1ccccc1OC[C@H](O)Cn1c(N[C@@H](Cc2ccccc2)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 9089525 HKGLZRDPSGOXDB-MSOLQXFVSA-N 493.520 1.279 0 40 JDAB O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9283205 SFIPWGTYRTYCPD-HNNXBMFYSA-N 458.945 1.823 0 40 JDAB COC(=O)c1c(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)sc2c1CCC2 9507439 JWTJHWDGQHGUIE-UHFFFAOYSA-N 457.464 1.209 0 40 JDAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N[C@H]4CCS(=O)(=O)C4)nnc23)cc1 9635610 BJLGHNUYJZWLME-KRWDZBQOSA-N 497.602 1.796 0 40 JDAB Cn1nc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc2c1=O 9712161 TZSQGGKBFXAQQW-UHFFFAOYSA-N 498.561 1.170 0 40 JDAB O=C([C@H]1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9782832 BSVCPWYXSVYIFL-JOCHJYFZSA-N 491.635 1.904 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 12754478 AGVQVTWGFZSWCX-ZDUSSCGKSA-N 474.963 1.937 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NCCNC(=O)c3cccc(OC)c3)CC2)cc1 12982134 PFCJZZDRPWWEGS-UHFFFAOYSA-N 490.582 1.540 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 12996540 XRKSJQNGHRXZLK-UHFFFAOYSA-N 463.556 1.664 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@]34C=C[C@H]2O4)CC1 13629857 JNTKIPINKPMEEC-DBYOASNMSA-N 468.510 1.232 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc1 14019679 OGPSAMJKEAVHHI-UHFFFAOYSA-N 450.605 1.107 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 14113339 BFXXLMAAWMSDFU-SFHVURJKSA-N 455.602 1.309 0 40 JDAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)CC2)cc1 14181180 FQYWSOUUMMHWOW-UHFFFAOYSA-N 470.551 1.055 0 40 JDAB O=C(N[C@H](CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccccc1)c1ccccc1 14201728 DAQMFIMJZKEIAQ-HSZRJFAPSA-N 464.566 1.551 0 40 JDAB CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O 14401504 XTHIHMNPWNJPHE-UHFFFAOYSA-N 481.596 1.880 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCN3CCOCC3)c12 16993030 AJEQJXVHHUFBJV-INIZCTEOSA-N 473.555 1.421 0 40 JDAB CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1 17029282 OWCYAFKHWCDWDL-RJYAGPCLSA-N 472.542 1.228 0 40 JDAB CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC 20033237 ZZJNFVZGQIPSQV-UHFFFAOYSA-N 455.558 1.174 0 40 JDAB CN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21978501 GAISCDIYZHGWGP-CSKARUKUSA-N 478.461 1.115 0 40 JDAB COCCN(C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24015277 RVWLJCCMWZEKMD-GOSISDBHSA-N 471.558 1.111 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 24601609 UTVUUDMENZUBHC-HXUWFJFHSA-N 477.608 1.457 0 40 JDAB Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)ccc21 32501640 DHFCTNSCSNSUNV-UHFFFAOYSA-N 457.600 1.363 0 40 JDAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1 35310664 AQOGCDPAGVEDKT-UHFFFAOYSA-N 457.600 1.584 0 40 JDAB CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)N[C@H](C)CC)nc23)CC1 35372037 ZTJYQHGSOFREFJ-OAHLLOKOSA-N 454.531 1.738 0 40 JDAB CCOC(=O)CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(C)C 40158278 HSFVVXCCVQNLLK-UHFFFAOYSA-N 461.968 1.573 0 40 JDAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)ccc1Cl 48299141 SDDDOPUKJPBBQP-UHFFFAOYSA-N 496.998 1.497 0 40 JDAB C[C@@]1(c2cccc(N3CCOC3=O)c2)NC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C1=O 62620735 XDWXPJQQGSJYDU-VWLOTQADSA-N 495.511 1.898 0 40 JDAB 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](c5cccnc5)[C@H]34)[C@@H]2C1=O 100902022 VVLQAWVMYCIJLY-HKXPFURASA-N 457.533 1.778 0 40 JDAB CN1CCN(C(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 101472249 LMLCTXXYOHUZOV-CALCHBBNSA-N 471.023 1.315 0 40 JDAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 225673688 GKVGLHMUZORLTB-UHFFFAOYSA-N 469.566 1.422 0 40 JDAB O=C(C[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257323523 WKOYLOSTSGUYNE-RXVVDRJESA-N 465.978 1.517 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)CC1 585285254 DEKPAPSHKQULFI-RDPSFJRHSA-N 450.576 1.772 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CC[C@H](C)CC1)c(=O)n2Cc1ccccc1 594562250 MYGYLTYFCXXCLI-UAPYVXQJSA-N 453.543 1.749 0 40 JDAB C[C@@H]1COc2ccc(Cl)cc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@H](Cc2ccccc2)C(=O)N1C 643555689 ZPCISXNZPDJJFY-ZMYBRWDISA-N 487.940 1.880 0 40 JDAB CC(=O)N1CCN(C(=O)c2ccccc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913228 MAAFGGQBWWJYES-WXFUMESZSA-N 464.603 1.941 0 40 JDAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)cc2)cc1 2192455 GCLWMTNTHPOCGP-NRFANRHFSA-N 474.395 1.983 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2OCC)c(=O)[nH]c1=O 9127763 MJXXAFOBNRDVOD-UHFFFAOYSA-N 475.546 1.949 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)ccc1F 9577904 XWLICAKKCADTJD-HXUWFJFHSA-N 463.531 1.346 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1C 11448896 OXUBQVLJEVKNEH-LBPRGKRZSA-N 450.586 1.918 0 40 JDAB CCn1c(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)nc2ccccc21 12549846 ZOWXSEWRNCMYEM-UHFFFAOYSA-N 469.567 1.839 0 40 JDAB O=C(CN1CCN(C(=O)c2ccccn2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 12943664 GEOLIIXAXUPUPE-HKWRFOASSA-N 497.552 1.831 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)[nH]c1=O 13041237 WSUAXTGZYSJFMR-UHFFFAOYSA-N 465.576 1.472 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 15958714 GDAJVUCTUJRBDJ-LIYOMKHYSA-N 476.533 1.444 0 40 JDAB biogenic CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(CC)CC3)cc2c1 19522979 TWIAWMZBLMYHRJ-UGKGYDQZSA-N 451.575 1.983 0 40 JDAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cccc(OC)c3O)c(=O)n12 20275401 DJUPRGIZJFQBAK-ZNXOAGBUSA-N 452.488 1.573 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(F)c1 20465447 QKRODDPAZINNJO-CLAROIROSA-N 497.489 1.886 0 40 JDAB biogenic,in-vitro COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 20568929 SEYULPKMWZFFGG-GSERBOKHSA-N 493.541 1.281 0 40 JDAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2nccs2)CC1 23009036 BXSGYSJUMMHBEN-MRXNPFEDSA-N 471.004 1.678 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCOCC2)CC1 23847119 NSEUPDZLFNSBSS-UHFFFAOYSA-N 476.599 1.841 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)C1 25670442 ZWFPKIIKZFXXBZ-CYBMUJFWSA-N 474.536 1.841 0 40 JDAB O=S1(=O)CC[C@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc3ccccc3c2)C1 48285999 MKUWGQFPNQEKKN-FQEVSTJZSA-N 452.598 1.740 0 40 JDAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 71892581 YTCXOWIYOLXIET-QZTJIDSGSA-N 489.685 1.233 0 40 JDAB O=C(NCCN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 408589499 FWTATCPGPWWNHL-AWEZNQCLSA-N 450.388 1.843 0 40 JDAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1 408651715 DNBXDNGQLAQVGQ-INIZCTEOSA-N 453.451 1.966 0 40 JDAB O=C(CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NC[C@@H](O)CO 643575951 RKOXNQZTWPBEJN-XMMPIXPASA-N 483.609 1.770 0 40 JDAB CNCCOc1cc(C)c(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 2037879857 UMGUWODIFHEBHO-OALUTQOASA-N 477.945 1.149 0 40 JDAB Cn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 931288 LGVNEHHFHWGOFC-INIZCTEOSA-N 465.601 1.654 0 40 JDAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CC(C)C)c(OC)c1 1881421 JBZXPXKJMLXUFZ-IBGZPJMESA-N 470.404 1.350 0 40 JDAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3cc(Br)cn3)C2)cnn1C 2732755 WAPWQKPPEMJFEX-AWEZNQCLSA-N 473.397 1.295 0 40 JDAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 3348666 CPHOVWSNRJFISA-KSSFIOAISA-N 478.910 1.303 0 40 JDAB Cc1ccc(Cn2c(SCC(=O)Nc3nccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1 6406939 HIYMIUVMUYAINE-UHFFFAOYSA-N 456.553 1.978 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc(C(=O)OC)c1 8671335 WLLLPWSMOQORKE-SFHVURJKSA-N 471.441 1.368 0 40 JDAB CCn1nc(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O 8806873 IODBHIKOXXPRFO-CQSZACIVSA-N 472.523 1.851 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc3ccccn3)C2)cc1 9061050 ZGLGOUHKTRUGCV-DLBZAZTESA-N 460.556 1.312 0 40 JDAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(c2ncccn2)CC1 9396721 VOIDMHCSXVHZEE-FQEVSTJZSA-N 469.542 1.854 0 40 JDAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NCc1ccc2c(c1)OCO2 9412724 SWCISMZIDKBQEP-UHFFFAOYSA-N 452.858 1.735 0 40 JDAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COC(=O)C1=NNC(=O)CC1)CC2 9491927 JOIQZNMSEFEBDR-HSZRJFAPSA-N 451.479 1.987 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(CN2CCCC2=O)cc1 9575671 KXQCIHAAYIUSNV-LJQANCHMSA-N 491.591 1.527 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9634819 JGOPUYOMWSZEHC-DEOSSOPVSA-N 498.561 1.430 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(C)=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9637043 DWFUJLNDNATWOD-ZSYZGHEHSA-N 466.439 1.351 0 40 JDAB CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)C12CCCCC2 9874055 OGGSQGADJOUQBO-UHFFFAOYSA-N 462.572 1.258 0 40 JDAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 10275901 HSTXOJBPRYSDAD-AWEZNQCLSA-N 462.553 1.537 0 40 JDAB Cc1cccc(C)c1OCC(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708169 FAQPNSBAGNSMGZ-UHFFFAOYSA-N 487.601 1.918 0 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CCS(=O)(=O)N1CCC(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 25954982 ORTYVSHAOZOUDR-UHFFFAOYSA-N 487.522 1.184 0 40 JDAB Cn1c([C@@H]2COc3ccccc3O2)nn(CN2CCC[C@H](CNS(C)(=O)=O)C2)c1=S 36390974 BIQCODBRBVIXFO-PBHICJAKSA-N 453.590 1.682 0 40 JDAB COCCn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 57640554 HQXIRWGKSIMRQW-KRWDZBQOSA-N 456.503 1.113 0 40 JDAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 96544323 IIBZQSWCYFQILZ-XBUHWIKASA-N 496.592 1.066 0 40 JDAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1 101500030 MNDQFBCCTBLITN-GBESFXJTSA-N 458.584 1.987 0 40 JDAB CCOc1ccc(N([C@H](C)C(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1 260743447 HZWSRSQETORGMQ-LLVKDONJSA-N 474.586 1.995 0 40 JDAB CS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 260886013 CHIUCAKVDBPZLL-KRWDZBQOSA-N 473.617 1.028 0 40 JDAB COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)Cc3ccccc3)CC2)cc1 585106534 YSHQYKSWSZJDJX-UHFFFAOYSA-N 460.534 1.969 0 40 JDAB 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COc1ccc(OCCNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224113844 LKDYPHPPYPXHHU-HNNXBMFYSA-N 450.513 1.816 0 40 JDAB CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1 225233799 HYQCJPVAQKMUBX-IBGZPJMESA-N 454.570 1.987 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1 226084261 YNEIMVCIWXWOEC-MRXNPFEDSA-N 481.596 1.951 0 40 JDAB O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccsc4)C[C@@H]13)CC[C@@H]2O 253395653 CBUMEUGWMUNYEM-XHRGMSINSA-N 485.606 1.882 0 40 JDAB CCn1c(=O)oc2cc(NC(=O)CN3CCN(C)[C@H](c4cccc(C(=O)NC)c4)C3)ccc21 257222226 DSLSERNAGTYGDN-FQEVSTJZSA-N 451.527 1.901 0 40 JDAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccc(N2CCOCC2)c1C 257282701 OUXBGLLWVQKAHU-XMMPIXPASA-N 450.583 1.947 0 40 JDAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCCCN1CCOCC1 408588693 DPXQHQXWLQOHBQ-UHFFFAOYSA-N 451.520 1.844 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)CC1 408713718 PQXSVDMVJWFJNV-OAHLLOKOSA-N 457.524 1.536 0 40 JDAB Cn1c(O)c(C(c2cccc(F)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409088362 LHECQXFZFKZCKA-UHFFFAOYSA-N 450.517 1.950 0 40 JDAB C[C@]1(c2cccc(NC(=O)[C@@H]3CCN(c4ccc5c(c4)OCCO5)C3=O)c2)NC(=O)NC1=O 500067638 SLLKKVDJHDHTCB-QMHKHESXSA-N 450.451 1.504 0 40 JDAB COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524730415 IMTOJUVTYBUZTJ-QGZVFWFLSA-N 490.509 1.340 0 40 JDAB biogenic CCOC(=O)N1CCC(N2CCN(C(=O)COC)C[C@@](O)(COc3cccc(F)c3)C2)CC1 585284239 WADKZJZCXGSONL-HSZRJFAPSA-N 467.538 1.347 0 40 JDAB CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](C=CCOc3ccccc3C1)C2 958317694 DXFMMZQVCJNVRP-VXKWHMMOSA-N 482.581 1.139 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(S(=O)(=O)c1cnn(C)c1)CC2 1549167458 OQLQKSSMQAMBIX-HXUWFJFHSA-N 473.599 1.680 0 40 JDAB C[C@H](O)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@H](C)O)cc(OC(=O)[C@H](C)O)c3c2=O)cc1 2060990619 JORKVDPHHXANGV-AVGNSLFASA-N 486.429 1.319 0 40 JDAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O 2637265 DSBZUVBDWLNKMU-SFHVURJKSA-N 481.328 1.502 0 40 JDAB COc1cc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OC(F)F 8854118 ZHIOQLMFNCJXQG-UHFFFAOYSA-N 458.439 1.460 0 40 JDAB O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 9332789 OSDRGYHAAJZKRC-WMZOPIPTSA-N 450.838 1.413 0 40 JDAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 10350259 RSDSGKXSLPVNDE-SJORKVTESA-N 479.628 1.538 0 40 JDAB CCn1c(=O)c(C(=O)CN2CCN(c3ccccc3C)CC2)c(N)n(Cc2ccccc2)c1=O 13057459 XTFYBXDDPPUFTO-UHFFFAOYSA-N 461.566 1.974 0 40 JDAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1 13085112 PKPATURNEOZSDS-OAQYLSRUSA-N 459.568 1.712 0 40 JDAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)c1 13845071 JCKQAYARMPWLNF-UHFFFAOYSA-N 479.566 1.975 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)cc1 14093267 QRWXCFRPVXZKFN-WAIKUNEKSA-N 490.582 1.223 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O 14117823 BADCNLAZGVTASW-NRFANRHFSA-N 459.480 1.267 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16013168 LPKBYCXQBOYVBB-BKJGLDIHSA-N 466.925 1.753 0 40 JDAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 18242241 RQOMIVQMAPCDQW-QHCPKHFHSA-N 452.467 1.613 0 40 JDAB COc1ccccc1-n1c(O)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O 20113036 RGWCDFWGTFUZAV-HNNXBMFYSA-N 495.488 1.779 0 40 JDAB biogenic COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 20493400 LBQRGHZLFCJGPE-UHFFFAOYSA-N 484.600 1.633 0 40 JDAB Nc1c(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(=O)[nH]c(=O)n1C1CC1 22188671 OCKIFZCIGLFFSE-UHFFFAOYSA-N 468.539 1.204 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCN3CCOCC3)c12 23128227 GODCGCBTCKYNHW-LJQANCHMSA-N 483.594 1.828 0 40 JDAB CCCN(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23682008 HNMFTPSGSHKLTK-OYHNWAKOSA-N 457.556 1.364 0 40 JDAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1OC 32843653 RMAWLOBENSUFOP-UHFFFAOYSA-N 450.561 1.803 0 40 JDAB CC(C)[C@H](c1ccccc1)N(Cc1nc(N)nc(N(C)C)n1)Cc1nc(N)nc(N(C)C)n1 32913495 SFFGSZFHFJFYMM-GOSISDBHSA-N 451.583 1.753 0 40 JDAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1 36357861 RHMAHZCRPNARSM-GOSISDBHSA-N 460.512 1.172 0 40 JDAB Cc1ccc([C@H](CN2CCOCC2)NCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 49611705 XSGVZLXBNQCGHO-GGAORHGYSA-N 475.611 1.767 0 40 JDAB COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@H]3C2=O)c1 90594586 KVEPHZKIDCJWCD-NUJGCVRESA-N 466.471 1.960 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)CC2)cc1 102692197 XPTYZQUTYBJTMM-LRGYGIHKSA-N 457.552 1.071 0 40 JDAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 216407706 FQXCSBRNTWHVQW-UHFFFAOYSA-N 490.567 1.772 0 40 JDAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224086624 GQITXUGCHJTNCM-QGZVFWFLSA-N 457.552 1.817 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1 225152907 SKVHHDSFVFNWHK-UHFFFAOYSA-N 475.574 1.481 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1 225360534 RLHWPDVMQDWDPU-SNVBAGLBSA-N 462.600 1.904 0 40 JDAB CCCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)cc2NC1=O 252492343 MJNGOUFRQMIHEB-RBUKOAKNSA-N 451.545 1.588 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CCOC[C@](O)(COc3ccc(F)c(Cl)c3)C2)CC1 585282502 LFFILIJZRRTTQD-NRFANRHFSA-N 460.930 1.905 0 40 JDAB CCCc1cc(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)no1 643566819 XPKJISLEZHCZDM-LEWJYISDSA-N 471.554 1.713 0 40 JDAB CN(C[C@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O 2037880227 VPULAXANFKLYLC-JOCHJYFZSA-N 461.538 1.655 0 40 JDAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C 922311 WQRKHBUVYJBALN-MRXNPFEDSA-N 479.628 1.996 0 40 JDAB COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1S(=O)(=O)N1CCOCC1 2652953 VQDINBDMEZJZOO-UHFFFAOYSA-N 490.490 1.087 0 40 JDAB Cc1nn(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)cc1Br 2732830 NAQUYEBSKPRGNJ-OAHLLOKOSA-N 487.424 1.603 0 40 JDAB C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3302109 KEZZROQGMNCIBX-LLVKDONJSA-N 450.521 1.489 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4409384 LFLLYEPHQYHCNG-VGOFRKELSA-N 455.515 1.844 0 40 JDAB COc1ccc(C(=O)OCCN(CCOC(=O)c2ccc(OC)cc2)c2c[nH]c(=O)[nH]c2=O)cc1 4946057 OVXOLUUKVVWGDF-UHFFFAOYSA-N 483.477 1.601 0 40 JDAB C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)O 5706993 JQKDLXRWIRSXRG-VCBZYWHSSA-N 457.483 1.324 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(=O)OC)[C@H]1c1cccs1 8816785 WNOQGTSKSMYECB-SRXBQZRASA-N 460.558 1.283 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)COc4ccccc43)cc2)C[C@H](C)O1 9222826 NSIWDGJFTMHCFH-HOTGVXAUSA-N 459.524 1.849 0 40 JDAB NS(=O)(=O)c1ccc(CCN2C(=O)N[C@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 9446624 BHNUOBYWQOSNFN-SFHVURJKSA-N 470.429 1.117 0 40 JDAB C[C@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 10249343 JYPUWISYYIIHPY-HNNXBMFYSA-N 481.586 1.818 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(CC(C)(C)C)nc2n(C)c1=O 11758101 WTODLOTUNKIGHH-UHFFFAOYSA-N 485.566 1.753 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 12851436 XIOMUSXGWQZKCW-CQSZACIVSA-N 471.539 1.392 0 40 JDAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12975867 OPLWEJYPYDRDHX-LJQANCHMSA-N 469.519 1.193 0 40 JDAB CCN(C(=O)CSc1nnc(C2CC2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13110089 YBYJLDKGGXGCFE-UHFFFAOYSA-N 455.544 1.318 0 40 JDAB CN(c1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1)S(C)(=O)=O 15544081 XCUBQPSNUBEQLA-LJQANCHMSA-N 458.536 1.900 0 40 JDAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 16757049 JJRAVUIRYAPNBJ-OAHLLOKOSA-N 487.578 1.882 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nnc(COc2ccc(OC)cc2)n1C)[C@H]1CCS(=O)(=O)C1 16797725 VUYOCZXWMGCNCS-CABCVRRESA-N 468.601 1.919 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(OC)c(OC)c1 18077742 YGKUYTIWKMMRTN-ROUUACIJSA-N 462.503 1.184 0 40 JDAB COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CCN(CC(=O)N4CCCCCC4)CC3)C2=O)cc1 22796866 AMHRSNUHFVDQPD-AREMUKBSSA-N 485.629 1.916 0 40 JDAB COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)c1 30972461 HFDCCZLPNGHNSP-JOCHJYFZSA-N 460.437 1.838 0 40 JDAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(C)nc3ncnn23)CC1 58182908 ABVMIZXOXVKEQP-UHFFFAOYSA-N 467.349 1.715 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC 67286492 HXWSVYGJCWUZRR-IBGZPJMESA-N 476.530 1.048 0 40 JDAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)NC3CC3)ccc1OC)C2=O 78253923 IVEUHWZOURBTQZ-UHFFFAOYSA-N 478.571 1.965 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 101453164 PSFUCQBYNSURMM-YUWJWYLASA-N 463.826 1.392 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2C1 111495508 OIOKEWDMJGPJMY-NVNXTCNLSA-N 467.341 1.989 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1 222711517 FJQQEFJIUNEQEH-FQEVSTJZSA-N 476.507 1.054 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 225779586 ZXNNFOJHCIRUHS-SNVBAGLBSA-N 490.585 1.614 0 40 JDAB O=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=NN1/C=c1\sc2nc(-c3ccncc3)nn2c1=O 256028056 QSHYZLNEGBNEBU-HEUOVEHFSA-N 452.883 1.887 0 40 JDAB CCN1CCN(CC(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 257261943 LJJUIPAFHFCICU-SANMLTNESA-N 490.620 1.700 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 409146725 VVVJAXYTLBAZKW-RSMHBEIYSA-N 463.826 1.694 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4C)CC3)c2)CC1 518960175 ZHOOIBOZBXZLRD-UHFFFAOYSA-N 470.595 1.810 0 40 JDAB C[C@]12CC[C@@H]3[C@](CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@]34C)(CC1=O)C2 1772591730 MXPANPFFHMVCBQ-ICLYDLMHSA-N 480.598 1.702 0 40 JDAB NC(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3 2037819037 SLNWVIGMYCISOT-VSKRKVRLSA-N 468.598 1.153 0 40 JDAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3521189 NVKFYYBZUCRFJE-OAHLLOKOSA-N 459.524 1.825 0 40 JDAB COc1ccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 8611615 CPXHMXFSONYXHI-LJQANCHMSA-N 486.594 1.316 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)CC1 8708497 JFMVADFSSLIORK-PXNSSMCTSA-N 480.583 1.963 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)c1 8878753 ATDASVPSXNIEEH-UHFFFAOYSA-N 483.300 1.322 0 40 JDAB COc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9494274 MBYNLAGQJUZLMD-HGJUEJDCSA-N 454.428 1.157 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(C(=O)CN5C(=O)c6ccccc6C5=O)CC4)ncnc32)cc1 9850439 JRKQHMMOGANOCR-UHFFFAOYSA-N 498.503 1.164 0 40 JDAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CC1 9990953 OCFGXKLCFZAMMN-UHFFFAOYSA-N 463.490 1.973 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)CC2)cc1 10027909 CIEUMSMKVJQFBT-UHFFFAOYSA-N 490.607 1.299 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1cccnc1 12946620 LATKYSKWAIILFM-UHFFFAOYSA-N 452.920 1.467 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NC[C@H]1CCCO1)OCO3 13570839 YONVDNNWVPJINQ-GOSISDBHSA-N 474.583 1.445 0 40 JDAB O=C(C1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N1CCN(Cc2nc3ccccc3s2)CC1 14167649 UUNXORHQQTUJOV-GOSISDBHSA-N 462.641 1.840 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O 14254416 HNXJOTMGJKBWMA-UHFFFAOYSA-N 485.541 1.598 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15968833 YTJJPPCYLZMJBK-FRLSHVLYSA-N 496.907 1.255 0 40 JDAB biogenic CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)cc1 18190985 ZIKQSFSQLWNCDD-OAQYLSRUSA-N 476.533 1.924 0 40 JDAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4cccs4)CC3)C2)cnn1C 22532618 OLNGSPZBYIZEDY-QGZVFWFLSA-N 451.618 1.535 0 40 JDAB O=C(NCc1ccccc1)[C@@H]1CC(=O)N(CCN2CCN(S(=O)(=O)c3ccccc3)CC2)C1 23108311 YDUXYHBVVSGOEA-OAQYLSRUSA-N 470.595 1.158 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 31773026 LCCUYOQVLIIAAX-QGZVFWFLSA-N 473.550 1.235 0 40 JDAB C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)Nc1ccc2c(c1)OCCO2 32776442 PGWGHNJAWVKGAZ-STQMWFEESA-N 452.558 1.683 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc1 32935279 LQPVBBJNZPHICV-HXUWFJFHSA-N 480.568 1.573 0 40 JDAB CCCn1c(N)c(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(=O)[nH]c1=O 32950216 NTZVZNRLHMIJNN-UHFFFAOYSA-N 467.511 1.799 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(OC)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 85408763 JHUFGLRYBFTRHU-IFOBJOEFSA-N 477.517 1.598 0 40 JDAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NC[C@@H]3CCCO3)CC2)cc1 101431906 BTOXYPSKHRHWSL-ZRNYENFQSA-N 465.616 1.880 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N1CCCC1 102916176 KQVWIOOYCNVOOY-IAGOWNOFSA-N 461.540 1.760 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c(C)c1 222817114 KQQDUACTBSVILY-UHFFFAOYSA-N 497.639 1.807 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2 225432162 PELCGOVBESYHOQ-HNNXBMFYSA-N 479.530 1.874 0 40 JDAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 253530804 HDLIOUPJPJCWQH-APLOIQSGSA-N 478.549 1.845 0 40 JDAB CC(=O)NCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257246773 IVUHTDSPBLWCKI-SDZTWWDVSA-N 470.545 1.149 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1n1cnc2c(N)ncnc21 257320224 VVVSFSJEIZOILH-SBUREZEXSA-N 496.524 1.259 0 40 JDAB O=C1CC[C@@H](N2C(=O)c3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3C2=O)C(=O)N1 1965867474 RKAFYSIKAVFVPS-CYBMUJFWSA-N 497.407 1.787 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](n2c(Cl)nc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5004669 IAIDOWZXJABBHA-GCDPNZCJSA-N 462.246 1.039 0 40 JDAB CN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)[C@H]1CCS(=O)(=O)C1 8669889 XWHQRLNCUJKWMB-INIZCTEOSA-N 472.519 1.405 0 40 JDAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N[C@H]1CCS(=O)(=O)C1 8824795 ZRMSELUZBWHTAJ-VQTJNVASSA-N 474.535 1.371 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)OCCOc1ccccc1F)c(=O)n2Cc1ccccc1 8826079 WGZKAQIULUVOBC-UHFFFAOYSA-N 496.495 1.816 0 40 JDAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCCC2)CC1 9207005 RYZOZMRXZKNVOH-UHFFFAOYSA-N 450.605 1.978 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 9376798 DMKUPHCKBMWWPT-UHFFFAOYSA-N 476.555 1.025 0 40 JDAB CCCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n[nH]c1=O 9742907 DDSASBOAIHCNSL-UHFFFAOYSA-N 466.523 1.600 0 40 JDAB COc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 9974851 RPHXBVOPPUTUES-HGJUEJDCSA-N 454.428 1.157 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385496 PKAXDEIKUZLJGN-MRXNPFEDSA-N 457.531 1.132 0 40 JDAB COc1ccc(CNC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)cc1 12414675 MNCDPMIBHNVMRZ-UHFFFAOYSA-N 484.310 1.734 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)[C@@H]1CCS(=O)(=O)C1 12786421 LTHHXIQUDAAAJT-IAGOWNOFSA-N 463.556 1.754 0 40 JDAB COc1ccc([C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)N2CCOCC2)cc1 12854407 TYYZUVFUTZPMOT-QHCPKHFHSA-N 489.594 1.708 0 40 JDAB CC(C)CN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12869592 ZQVIGKUOUNEIGJ-WAIKUNEKSA-N 471.583 1.610 0 40 JDAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nc4nccc(C)n4n3)cc2)C1 12898889 ZGELNCLRHXITQL-AWEZNQCLSA-N 458.500 1.259 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Nc1ccccc1N1CCOCC1 13030242 BIXNXEUEMVPCDO-UHFFFAOYSA-N 462.547 1.607 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13042501 FYXAOLWTAQAQLA-UHFFFAOYSA-N 465.597 1.871 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)cc1 13101701 NJROVNAMUGCTGT-HSZRJFAPSA-N 456.568 1.867 0 40 JDAB CC(C)[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498799 XBLKEDIHVDFYMV-AVRDEDQJSA-N 484.557 1.656 0 40 JDAB Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)n(-c2ccccc2)n1C 14129246 VYOPWXXFVZEIEH-UHFFFAOYSA-N 474.514 1.897 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)c1 14135919 VYAOUTBVWCVNKM-UHFFFAOYSA-N 491.591 1.576 0 40 JDAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 15316250 YWPKHZARZZHYJY-UHFFFAOYSA-N 498.561 1.542 0 40 JDAB Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1 17041846 VDCQFMWBDKENFG-UHFFFAOYSA-N 458.474 1.960 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20566549 BVCLQFWTODNWLT-CMCWBKRRSA-N 453.470 1.531 0 40 JDAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@H]1CCCO1 22851459 OMGVNTFBHUGSLZ-FGZHOGPDSA-N 498.555 1.829 0 40 JDAB CCOC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C1 23056074 CORFGQXBYILIEK-MRXNPFEDSA-N 469.560 1.405 0 40 JDAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 33675276 IIMYUJKTZYIXGP-AWEZNQCLSA-N 462.557 1.957 0 40 JDAB COc1ccc(CNC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1OC 44837228 JWCWAATZSAKLQC-UHFFFAOYSA-N 452.446 1.509 0 40 JDAB COc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCCCC2)cc(OC)c1Br 58264081 SYCWANLZRSGMMM-ZIAGYGMSSA-N 461.378 1.848 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)c1 61999535 NCKZGICWWDVGEJ-VNAOBRGMSA-N 452.511 1.960 0 40 JDAB biogenic O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCN(c2ncccn2)CC1 101410348 AKZRSABUTFGGPC-UHFFFAOYSA-N 462.554 1.780 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 101835101 XPHHBGJNUUCUOM-HDICACEKSA-N 481.553 1.331 0 40 JDAB CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)OC)c1C 103679777 ORCHHDOYQLALFW-DGIBRTHJSA-N 452.536 1.692 0 40 JDAB CN(c1ccc(Cl)c(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1)S(C)(=O)=O 224260793 TVOALIVRILCCGG-UHFFFAOYSA-N 490.003 1.795 0 40 JDAB COc1cccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224474846 ILFWGJCLARGGGX-QGZVFWFLSA-N 464.540 1.679 0 40 JDAB COc1cccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@@H]2C[C@@H](O)CN23)c1 225388945 BLMIKVRKTQIYPI-CTNGQTDRSA-N 455.942 1.907 0 40 JDAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1 225479372 YEHXWXLSCARQOT-UHFFFAOYSA-N 461.591 1.964 0 40 JDAB Cc1ccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1C 260888235 KFUVKSQLDLFOSB-GOSISDBHSA-N 497.639 1.903 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 408630331 RYGUSMDEKLNOTE-UHFFFAOYSA-N 451.501 1.742 0 40 JDAB O=S1(=O)CC[C@@H](N(CCNS(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)C1 575420602 COIVUFHVEQJTQV-MRXNPFEDSA-N 494.563 1.121 0 40 JDAB CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317843 SDKIUCGBZKQOGC-SFTDATJTSA-N 455.555 1.697 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 922613 ABUWEALYJCRXFK-INIZCTEOSA-N 468.553 1.168 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(F)ccc2C)cc1 8825708 JUQSMURXXMCXAD-ZDUSSCGKSA-N 451.476 1.941 0 40 JDAB COC(=O)CNC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 9502315 ZLSUZDYVZDCGBA-UHFFFAOYSA-N 477.383 1.913 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9577918 NIPCGTVEBPUHOH-IBGZPJMESA-N 481.958 1.518 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O 9593562 HDIXVVSVSAKPOC-UHFFFAOYSA-N 494.570 1.299 0 40 JDAB CCOCCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 10785668 MUQVNBAUQQHFQY-HNNXBMFYSA-N 453.586 1.561 0 40 JDAB O=C(Cn1nnc(-c2ccsc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12734129 NRTXFTREIRISCS-UHFFFAOYSA-N 472.596 1.814 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 12802322 XYVZETFQSIFHOZ-QKFKETGDSA-N 474.481 1.193 0 40 JDAB CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13040428 YLAWXLSHBZSZHW-UHFFFAOYSA-N 471.539 1.084 0 40 JDAB COc1ccccc1CNS(=O)(=O)c1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1OC 13690746 CHGZTNOKJQUZBZ-CYBMUJFWSA-N 454.526 1.495 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15957196 SDSRPISTNZQPIO-UJAPCULTSA-N 476.489 1.054 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)NC[C@@H]3CCCO3)C(C)C)CC2)cc1 15974734 LAWZRWFMAAIMKC-PZJWPPBQSA-N 465.616 1.832 0 40 JDAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCC2)c1 17026627 QNNUFOODAHCDQR-UHFFFAOYSA-N 454.556 1.956 0 40 JDAB CCOC(=O)[C@H]1C(c2ccc(O)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 18996328 HLCIYRCTLAERSO-HJUPKNEGSA-N 489.365 1.939 0 40 JDAB COc1ccc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(Cl)c3C)no2)cc1OC 21454911 XRTVPHCHBSXHLJ-UHFFFAOYSA-N 462.894 1.762 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(N2CCCC2)nc1 22391468 CMFCDTARJHSZPG-UHFFFAOYSA-N 471.583 1.934 0 40 JDAB CCN(CC)C(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1 32913594 KJEQKXYYQFSWPI-MRXNPFEDSA-N 494.643 1.698 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)C1=O 37178520 CSGXTKSFAXOLHP-VWLOTQADSA-N 478.553 1.811 0 40 JDAB O=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1N1CCCCC1 49469287 HJNDEYFMNKNOCQ-UHFFFAOYSA-N 460.556 1.971 0 40 JDAB Nc1cc(=O)[nH]c(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 54363701 OVWPNJNLYYTTDE-UHFFFAOYSA-N 452.543 1.730 0 40 JDAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 96492137 KNMVIFUCNWVXBG-LJQANCHMSA-N 486.594 1.691 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225834123 GWKHMGZSGBXSSQ-UHFFFAOYSA-N 473.602 1.524 0 40 JDAB CC(C)NC(=O)c1cnn2c1C[C@@H](CNC(=O)c1ccc(N3CCCS3(=O)=O)cc1)CC2 622589031 YSWYWBMUDQESBC-INIZCTEOSA-N 459.572 1.554 0 40 JDAB CCCn1c(N2CCN(C(=S)Nc3cccc(C)c3C)CC2)nc2c1c(=O)n(C)c(=O)n2C 1340491 PMKFJHOLYKGOIZ-UHFFFAOYSA-N 469.615 1.980 0 40 JDAB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 8708099 LEDNVVJGHIOPHU-QGZVFWFLSA-N 490.456 1.860 0 40 JDAB CS(=O)(=O)c1ccc2nc(NC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)sc2c1 8772250 LLWWQDAHVCEUAF-UHFFFAOYSA-N 470.532 1.710 0 40 JDAB Cc1ccc(-n2nc3c(c2NC(=O)CN2C(=O)c4ccccc4C2=O)CS(=O)(=O)C3)cc1 8910556 NLPQRJGBWSSZHW-UHFFFAOYSA-N 450.476 1.844 0 40 JDAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1S(N)(=O)=O 8923294 GXDOYKGLLIQDOH-UHFFFAOYSA-N 481.474 1.848 0 40 JDAB NC(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc(C(N)=O)c1 9126007 JDDVSDYOJAVOCN-UHFFFAOYSA-N 464.503 1.888 0 40 JDAB CCOc1cc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)ccc1O 9339704 FHUZFBKVOAQAAE-UHFFFAOYSA-N 488.547 1.707 0 40 JDAB Cc1ccc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1 9460053 ZPSPQURMAKYUEL-UHFFFAOYSA-N 468.535 1.873 0 40 JDAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c1C(=O)O 9723056 IFPXZOOGLFTWHE-UHFFFAOYSA-N 458.539 1.590 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)c1 9883501 FLPUIVDCRUFXGJ-UHFFFAOYSA-N 471.894 1.641 0 40 JDAB COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1 9963683 KVEFEVMRJYAOBA-FNORWQNLSA-N 464.496 1.182 0 40 JDAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12789890 DYAOEDUYCSAANK-OAQYLSRUSA-N 451.479 1.313 0 40 JDAB Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21 12909651 IDPWVMDYUPSXEG-UHFFFAOYSA-N 482.484 1.892 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13102300 UHVHTJICRJOTIZ-VNXMGFANSA-N 451.472 1.338 0 40 JDAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)C1=O 14253256 ABOJBXOZLAWSIZ-NLFFAJNJSA-N 458.474 1.886 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)cc1S(=O)(=O)N1CCCC1 16718421 XRITXFIBTSPCOZ-GFCCVEGCSA-N 481.552 1.824 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCCC2)cc1 16954961 WCLZMZVKIQTPQO-UHFFFAOYSA-N 470.555 1.738 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)oc4ccccc43)CC2)cc1OC 18130310 VYSXUKWDFRYKAY-UHFFFAOYSA-N 475.523 1.535 0 40 JDAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1 20059906 ZPJFTBGOKRXOEF-KRWDZBQOSA-N 452.559 1.579 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CC(=O)Nc3ccccc32)CC1 22064327 MAKDPYFYUAKKRK-UHFFFAOYSA-N 457.508 1.859 0 40 JDAB COC(=O)c1ccoc1COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 22473567 GQOATBHWSYQEDR-SFHVURJKSA-N 453.469 1.884 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22810747 IVBGSMDZIROCBH-AWEZNQCLSA-N 491.942 1.946 0 40 JDAB C[C@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 32759217 FZALEBQIVUEJIX-LLVKDONJSA-N 479.784 1.349 0 40 JDAB CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 35167405 JRHGQSNAMVUNHA-WUXMJOGZSA-N 471.260 1.465 0 40 JDAB Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 35655267 QMRFYIMMNDKIQK-UHFFFAOYSA-N 478.531 1.514 0 40 JDAB COCCCNC(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)c2ccccc21 39556739 OGPUKEUKAZQPSF-WQRHYEAKSA-N 458.540 1.367 0 40 JDAB COc1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2N)cc1 67336304 JLHBYKYKNXMDSN-UHFFFAOYSA-N 474.587 1.210 0 40 JDAB COc1ccc(OC)c(N2C(=O)C[C@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)c1 101312800 KOYPMTFULWYLEB-PGRDOPGGSA-N 481.505 1.320 0 40 JDAB Cc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1 224217265 UZKRQPXYISFLOQ-KRWDZBQOSA-N 483.612 1.595 0 40 JDAB CC(C)c1nc2ccccc2n1CC(=O)N1CCC[C@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2 257344834 ZYVBNYCJMVCZII-VWLOTQADSA-N 465.554 1.944 0 40 JDAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 408693073 FSNXEQCTAOQNPD-UHFFFAOYSA-N 477.539 1.345 0 40 JDAB CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(C4CCCC4)ccc3C(=O)N2)CC[C@@H]1O 514287434 BSEJEVQCZDTVFO-LPVXIZACSA-N 471.598 1.954 0 40 JDAB O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CCCn2ccnc2)CCO1)N1CCOCC1 585285245 PPPCBUKQQCVEED-XMMPIXPASA-N 474.533 1.728 0 40 JDAB COc1ccccc1NC(=S)N1CCNC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)OCCO2 2342941 JBRFRMBNTPHHQT-MRXNPFEDSA-N 456.524 1.992 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Br)c(C(F)(F)F)nn3C)[C@H]2SC1 2785567 GXHGACBSIKLFMM-PWCHPLFNSA-N 469.239 1.574 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 8407217 AQHGAVNMDKOWBI-JZVSFUAJSA-N 451.504 1.820 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 9113978 DKACCLANJYZWIF-UHFFFAOYSA-N 485.584 1.651 0 40 JDAB CCN(C(=O)COC(=O)CCc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9633399 OQQMFNJGIWKFNF-UHFFFAOYSA-N 480.521 1.705 0 40 JDAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)nn1 9974354 UTZYPBAWFSROQQ-MOPGFXCFSA-N 465.418 1.960 0 40 JDAB C[C@@]1(NC(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)CCS(=O)(=O)C1 12707296 JMFHKIPAFQWSJV-HXUWFJFHSA-N 450.586 1.248 0 40 JDAB Cc1ccc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1I 12820456 BOLSBZOXGQKYIO-LBPRGKRZSA-N 475.308 1.704 0 40 JDAB O=S(=O)(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13121609 JECGPJXUKSCLNA-JOCHJYFZSA-N 479.624 1.823 0 40 JDAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13527011 QYQZDMGDLDTOBP-SFTDATJTSA-N 469.563 1.848 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccccc3C)CC2)cc1 14232698 LPYABDQERNYMLN-SFHVURJKSA-N 458.584 1.965 0 40 JDAB O=C(NCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccco1 18013250 BFZJRQLKSKXLDK-UHFFFAOYSA-N 477.539 1.484 0 40 JDAB CN(CC(=O)NC1CC1)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 19296956 JRZWSLPDBLCFHY-UHFFFAOYSA-N 493.611 1.740 0 40 JDAB CN(c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1)S(C)(=O)=O 19867466 VVVXEAYVWORWPL-UHFFFAOYSA-N 458.537 1.473 0 40 JDAB COC(=O)c1cc(NC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)cc(C(=O)OC)c1 20450080 OUYUFLJBDYDUNH-BQYQJAHWSA-N 450.469 1.896 0 40 JDAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21 20572469 KEECINBCUAKNDE-RRFSAMJTSA-N 455.898 1.440 0 40 JDAB C[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCCO2 32747869 PDVAPZVTOINPST-KBXCAEBGSA-N 472.519 1.735 0 40 JDAB COc1cccc(N2C(=O)CN(CCc3ccc(OC)c(OC)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1 57176051 KQUFFCQCDZDQRA-VQTJNVASSA-N 460.552 1.769 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCO)Cc1nnnn1Cc1ccc(F)cc1)OCCO3 57640494 YMZRCNSGOAGNSH-UHFFFAOYSA-N 466.473 1.468 0 40 JDAB CCS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)C1 58016710 PPJBALCFBONYOB-APWZRJJASA-N 455.577 1.389 0 40 JDAB O=C(CN1C(=O)NC(C2CC2)(C2CC2)C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 62621041 CRZRDTNDRASNJD-UHFFFAOYSA-N 496.973 1.410 0 40 JDAB COc1ccc(OC)c([C@@H](O)CNC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1 72280747 JOUCSICGTGCEFJ-FQEVSTJZSA-N 458.515 1.830 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@H]4C)nc(=O)c32)cc(C(=O)OC)c1 139104978 FNDPIKOJVVRQAP-MLGOLLRUSA-N 497.508 1.786 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225435635 JLUMGEMWDMPHHU-OAHLLOKOSA-N 468.526 1.741 0 40 JDAB CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(CC4CC4)C[C@H]3C(=O)NC[C@H]1O2 253398506 HGIRFYOUIXWVAG-AYEXWZOKSA-N 484.597 1.174 0 40 JDAB CCN(Cc1ccncc1)[C@H]1CN(C(=O)c2cccc(OCCN3CCOCC3)c2)C[C@@H]1O 257282550 OUEZYZSSCALBCC-ZEQRLZLVSA-N 454.571 1.500 0 40 JDAB CC(=O)N1CCN(Cc2cnc(C)nc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913436 XLTWGWFNKWPKIY-WXFUMESZSA-N 466.623 1.399 0 40 JDAB CN1CCC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1 1548888928 CWWQSZKLLFIKEB-RTWAWAEBSA-N 485.606 1.841 0 40 JDAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)C(C)(C)NC(=O)CCc3ccccc3)[C@H]2O)CC1 1615077342 WLPRQPDOHVENEX-MQSCRBSSSA-N 458.603 1.076 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(C(N)=O)CC1)n2CCCSc1nc2ccccc2o1 1840601 OQDRBLIBOVXEMO-UHFFFAOYSA-N 483.554 1.449 0 40 JDAB NC(=O)c1c(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)sc2c1CCC2 2660251 NCHMGIQEPBEJMT-OAHLLOKOSA-N 451.508 1.919 0 40 JDAB NC(=O)C1CCN(C(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)CC1 2690483 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1.034 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 33528115 ZUOGVQJKAAMIDL-AIPSRFCSSA-N 488.606 1.604 0 40 JDAB O=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@@H](C(=O)O)[C@H]2C(=O)OCCc2ccccn2)[C@H]1C(=O)OCCc1ccccn1 35073303 FMMVGFZISSYBQW-PZENNZQWSA-N 494.500 1.798 0 40 JDAB O=C(Cn1nc2c(N3CCOCC3)nc3ccccc3n2c1=O)NCc1ccccc1Cl 35425703 NLCGEWUYQHDOTR-UHFFFAOYSA-N 452.902 1.851 0 40 JDAB O=C(CC1(Cn2cnnn2)CCCCC1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 95480188 APSATUMLVMOAIO-FQEVSTJZSA-N 454.531 1.525 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1 101436238 BPQLHNFWBGIOHV-AVDZWTPASA-N 498.561 1.892 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)C[C@@H]1NS(C)(=O)=O 257256444 KLMTXAKLXVKEPV-HKUYNNGSSA-N 455.964 1.885 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 257329632 XKUCVOKHJGEHIG-SKPFHBQLSA-N 466.538 1.805 0 40 JDAB CCOC(=O)N1CCC(N2CCN(C(=O)COC)C[C@](O)(COc3cc(F)cc(F)c3)C2)CC1 585282451 KHMLZBVPXILSDX-QHCPKHFHSA-N 485.528 1.486 0 40 JDAB COc1cc([C@H](CC(=O)NCc2noc([C@H]3CCC(=O)N3)n2)c2oc(C)cc(=O)c2O)ccc1O 604404600 FOKVDTPLRUZLPO-UONOGXRCSA-N 484.465 1.541 0 40 JDAB biogenic CC(=O)N1CCN(C(=O)c2ccc(C)nc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913159 IAFHXLNBGDTZAI-WXFUMESZSA-N 479.618 1.644 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 6905100 JMXHMLPESREBTF-IBGZPJMESA-N 499.549 1.689 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9255822 XDBFJOXAMJZSDH-LLVKDONJSA-N 467.411 1.441 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C(=O)N1CCOCC1 9526117 MRYNFIHNTZBQCT-UHFFFAOYSA-N 460.512 1.159 0 40 JDAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@H]3C2=O)cc1OC 9675660 WVHNGSMLXSKIQV-WOJBJXKFSA-N 467.438 1.407 0 40 JDAB COc1ccc(Cn2nnnc2SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1 9952436 OQDJUCLFVVAOJY-KRWDZBQOSA-N 465.601 1.780 0 40 JDAB N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1 10427463 HPVISLCCSPGADH-UHFFFAOYSA-N 488.529 1.930 0 40 JDAB C[C@H](NC(=O)[C@@H](C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1Cl 12520323 MEVIYJOTLZNFKT-WDEREUQCSA-N 482.324 1.550 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc(C)c1C 12855814 PLRJFAWHGQCIBY-UHFFFAOYSA-N 462.547 1.747 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 12883017 WIIFZSHMXMVSCO-CPVJYWEUSA-N 491.500 1.818 0 40 JDAB biogenic COCCCN(C(=O)CN(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13057274 AWWNCFUABDJZFJ-UHFFFAOYSA-N 451.527 1.673 0 40 JDAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13146372 SRKKSIDEZTWWOT-NHCUHLMSSA-N 467.547 1.624 0 40 JDAB CC(C)[C@@H](C(=O)NCc1ccco1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 13150919 HWLYDRZMWRREGN-UGKGYDQZSA-N 477.583 1.907 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccccc1 13739489 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480.612 1.891 0 40 JDAB CCOc1ccc(OCC(=O)NCCS(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 10705459 RWVYYAPIHMUPIE-UHFFFAOYSA-N 478.567 1.986 0 40 JDAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12541556 MLKWDTKFCJPEQH-IBGZPJMESA-N 463.581 1.432 0 40 JDAB COc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC 12566158 VRSCODYUKTZHJY-UHFFFAOYSA-N 494.522 1.529 0 40 JDAB CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc3c(c2)OCCCO3)c1=O 12582533 QTETYOOQBKFRCN-UHFFFAOYSA-N 473.530 1.029 0 40 JDAB CCCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 13148825 FHQVZPVCQUZSCM-UHFFFAOYSA-N 451.549 1.226 0 40 JDAB COc1ccccc1CNC(=O)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 13629591 LMQZTWVXRDMDJS-LJQANCHMSA-N 459.568 1.919 0 40 JDAB Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccccc1C(N)=O 13728768 STHHLNNBEDFRKE-UHFFFAOYSA-N 451.526 1.597 0 40 JDAB O=C(NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Oc2ccccc2)cc1 14141454 DHEOQOLTPDOYKN-UHFFFAOYSA-N 466.538 1.212 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(=O)cnc2ccccc21 14373983 FBWIJQOWEYBUCA-UHFFFAOYSA-N 458.496 1.065 0 40 JDAB CCCc1nnc(S)n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 18013352 CPKIFSYEGZCJGU-UHFFFAOYSA-N 481.600 1.214 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Cl)c1 19818625 YNWSXHYCSXBACL-JOCHJYFZSA-N 484.000 1.813 0 40 JDAB CCOc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 24590183 DTJKOWVMVFBAFN-GOSISDBHSA-N 480.583 1.849 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57607903 FAACERUHJRTOHH-SFHVURJKSA-N 456.503 1.268 0 40 JDAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccccn4)CC3)=C2C(=O)OC)ccc1O 67285747 IQYYDIBELQMLKL-QFIPXVFZSA-N 467.526 1.789 0 40 JDAB COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)N2CC3=C[C@H]4C[C@@H](C(=O)O)[C@@]3(O4)C2=O)cc1 105608996 VVFJANWTFGRUSZ-AIFLQVKLSA-N 489.488 1.780 0 40 JDAB O=C(CN1C[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)C1)Nc1ccc2c(c1)OCCCO2 257206421 BDHQVOZTPDYXAX-VXKWHMMOSA-N 452.555 1.654 0 40 JDAB COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc(C(=O)OC)c1 408612921 ZNXXZEVIERKKOE-UHFFFAOYSA-N 476.507 1.841 0 40 JDAB CC(=O)N1CCCN(C)CCN(C(=O)[C@@H]2CN(c3cncnc3)CCO2)Cc2ccccc21 643557570 QCFCONWJQQTQGB-QHCPKHFHSA-N 452.559 1.399 0 40 JDAB CC[C@H](C)[C@@H]1NC(=O)CC[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OCCN(C)C1=O 643560530 VAIWWZRNCDRWSG-BPXKWBHBSA-N 472.586 1.616 0 40 JDAB C[C@H](C(=O)OCCOCC(=O)OCCOCC(=O)O)c1ccc(C[C@H]2CCCC2=O)cc1 2061000673 IYXNXFJWJWUFFK-QFBILLFUSA-N 450.484 1.906 0 40 JDAB CN1C(=O)[C@@](O)(c2c3c(c([C@]4(O)C(=O)N(C)c5ccccc54)c4c2OCO4)OCO3)c2ccccc21 1612080 GPQGORGUIOJBFM-UIOOFZCWSA-N 488.452 1.569 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 2664544 TYQYTVNVJKFPQZ-HSZRJFAPSA-N 470.551 1.295 0 40 JDAB CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)NCC(C)C)=C(C)CS[C@@H]12 2784465 LUXCYVQDBQAZHO-XIKOKIGWSA-N 470.393 1.725 0 40 JDAB CC1(C)CCc2c(cc(OCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c3c4c(c(=O)oc23)CCC4)O1 9183772 QEUGHRIWDTUCMT-HZPDHXFCSA-N 477.535 1.038 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)NCc3nnc4ccccn34)cc2)cc1 9465405 IGQSKFBEKAOXDW-UHFFFAOYSA-N 494.533 1.585 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 9576332 CCIAJOARAQOPEU-LJQANCHMSA-N 465.959 1.818 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)c2ccc(F)c(F)c2)cc1 9662374 QZWLIXOFGBCTDI-ACJLOTCBSA-N 455.435 1.523 0 40 JDAB COc1cc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 10153088 CKAYTKPNTMCODH-FQEVSTJZSA-N 496.564 1.392 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCC[C@H](c2nnc3ccccn23)C1 12390468 ZKWRDLUBCPVKOV-SFHVURJKSA-N 496.593 1.931 0 40 JDAB Cc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)CSc2nnc3n(N)cnn23)s1 12462933 OKGZPBVBGMDBSV-UHFFFAOYSA-N 490.600 1.570 0 40 JDAB O=C(COc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12798510 KTDNXATWFSFJKM-UHFFFAOYSA-N 469.922 1.507 0 40 JDAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1OC 13150582 HTQQIAFMHIHJKJ-NRFANRHFSA-N 493.568 1.512 0 40 JDAB CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13564874 JWZUXRGOQOGNRA-OAQYLSRUSA-N 483.523 1.724 0 40 JDAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 14022836 NMIZXRJHBZGCNO-KRWDZBQOSA-N 485.653 1.715 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1NC(C)=O 14867884 WRNNZUILBJBMOC-UHFFFAOYSA-N 482.584 1.391 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959582 YNIQIZNRUKXHJG-HVXFUGBPSA-N 496.907 1.173 0 40 JDAB biogenic COC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 19078821 RIGDTBVIDVPGER-INIZCTEOSA-N 492.579 1.224 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032928 RHBSSSMOGKXVNQ-UHFFFAOYSA-N 467.613 1.873 0 40 JDAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc(Br)o3)CC2=O)c1 20729223 XLHANDBAMHUCQO-LBPRGKRZSA-N 450.289 1.950 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C)c(C)c3)CC2)c1 20802914 PCAZWPGYYPDJAU-DEOSSOPVSA-N 493.608 1.790 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 21936964 IOPOGLAIWJQWGU-IFXJQAMLSA-N 494.639 1.842 0 40 JDAB COCCCN1C(=O)c2ccc(C(=O)NCCNS(=O)(=O)c3ccc(OC)cc3)cc2C1=O 22987584 UXIMWCUJOSYUDL-UHFFFAOYSA-N 475.523 1.036 0 40 JDAB Cc1ccccc1-c1noc(CN2CCN(S(=O)(=O)CCn3nnc4ccccc43)CC2)n1 26831567 YKNUJHOVHJWBCU-UHFFFAOYSA-N 467.555 1.937 0 40 JDAB CC(C)Cn1c(N)cc(=O)n(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1=O 32788339 WGIQFJHNXVAUNV-UHFFFAOYSA-N 498.005 1.715 0 40 JDAB O=C(CCS(=O)(=O)c1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 38567685 IUJZNUGBMQINND-UHFFFAOYSA-N 478.592 1.890 0 40 JDAB C[C@@H]1CN(CC2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C[C@@H](C)O1 58393972 UODLUPLAZORZIV-RTBURBONSA-N 465.616 1.669 0 40 JDAB Cc1ccc(CNC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)o1 67239558 FFVNQHOJFMEBTL-UHFFFAOYSA-N 470.555 1.566 0 40 JDAB COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n12 100150585 WRPMUSKKLWYKDI-KWYIERSSSA-N 466.515 1.876 0 40 JDAB C[Sn](C)(OC(=O)[C@@H](N)Cc1ccccc1)OC(=O)[C@@H](N)Cc1ccccc1 196000294 UIWNEUPWWZZJML-VSODYHHCSA-L 477.149 1.915 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222946842 XROGVKAZBPJFDA-GOSISDBHSA-N 461.540 1.735 0 40 JDAB COc1ccc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)cc1N1C(=O)CCC1=O 225759414 VYFNQGOICDOLIJ-UHFFFAOYSA-N 457.508 1.954 0 40 JDAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccccc21 247886398 RWDBWHJLHHTLTG-ZMRSVYEUSA-N 469.925 1.831 0 40 JDAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CCN2C)c1 257320128 VVMAGPBDEFPFNZ-QHCPKHFHSA-N 451.571 1.810 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)CCCNS(=O)(=O)c3ccc(F)cc3)CC2)C1 566754092 QAXXJHMQKOWJOG-KDURUIRLSA-N 482.622 1.533 0 40 JDAB O=C(Cn1ccccc1=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555849 HUORGPGUHMUNGY-ATIYNZHBSA-N 458.518 1.667 0 40 JDAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 2212916 SLCJVPIYPBYTLE-XMMPIXPASA-N 472.494 1.823 0 40 JDAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2N)cc(OC)c1OC 2389477 AJYZDVIVLFJDSN-UHFFFAOYSA-N 458.500 1.514 0 40 JDAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)cc2C1=O 3433155 CLGGGNZNKIOXRJ-UHFFFAOYSA-N 498.536 1.467 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(-n2cnnn2)cc1 9498125 ARWPHMSKUOUILC-UHFFFAOYSA-N 483.510 1.384 0 40 JDAB CCc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N(C)C)cc1 11997626 JWHZTBLSUKXXHE-HXUWFJFHSA-N 465.597 1.897 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 12080800 MVUFJYQYXDUEOR-SFHVURJKSA-N 496.383 1.537 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)NCC(=O)NC(C)(C)C 12771699 PRINYFSSRNGZMP-AWEZNQCLSA-N 453.989 1.910 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)c(C)c1 12868361 UPUWDNDMWNJZED-UHFFFAOYSA-N 456.568 1.880 0 40 JDAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(C(N)=O)cc1 12985797 BCLOPLTYZZPXOM-ZFWWWQNUSA-N 453.451 1.480 0 40 JDAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 13014335 XKWMYEARCIBLFP-DEOSSOPVSA-N 468.485 1.520 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16187604 VSMRIPSIOUVTON-UHFFFAOYSA-N 479.530 1.528 0 40 JDAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)NC[C@@H](c3ccco3)N3CCOCC3)cc2)C1=O 19818990 XPVRAYBNGPHPQU-SFHVURJKSA-N 497.595 1.334 0 40 JDAB CN(Cc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)o1)S(C)(=O)=O 20033639 AFJFGXLEUJJCPG-FMIVXFBMSA-N 455.558 1.251 0 40 JDAB C[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22368458 ZZOJNAKHVVASCG-CYBMUJFWSA-N 454.526 1.462 0 40 JDAB Cn1c(=O)c(C(=O)COC(=O)CSc2cnc3ccccc3n2)c(N)n(Cc2ccccc2)c1=O 22614743 RZSUSOSOMLSVMU-UHFFFAOYSA-N 491.529 1.639 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1 23882138 UKNLJZKBONLZAE-UHFFFAOYSA-N 481.582 1.778 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N[C@H]1CCN(Cc2ccccc2)C1 24836006 WSEVYKCKPYCYAV-IBGZPJMESA-N 476.624 1.585 0 40 JDAB CC(C)CCN1C(=O)C[C@H](N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O 25307830 YCXLSJRNCZLXEN-KRWDZBQOSA-N 472.405 1.929 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 34896571 IVJOFDDTLYRPFG-WDUKFBBWSA-N 451.545 1.276 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 35351361 HGBZJIRAPUHDLV-UHFFFAOYSA-N 494.371 1.564 0 40 JDAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[nH]c(=O)c32)cc(C(=O)OC)c1 40390373 FNDPIKOJVVRQAP-WBMJQRKESA-N 497.508 1.786 0 40 JDAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1 58158278 YQYMNGYRKIRMGJ-HXUWFJFHSA-N 468.579 1.931 0 40 JDAB C[C@]12CC[C@H]3[C@@H](CC[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@@]43C)[C@@H]1CCC2=O 77292071 VFUIRAVTUVCQTF-PALHZPRPSA-N 466.571 1.876 0 40 JDAB in-vitro CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 106382328 WYEQTOCFACZKOK-UJMXGEILSA-N 457.863 1.375 0 40 JDAB CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(C)(=O)=O 224216345 MXTKZZFBLGSNPJ-UHFFFAOYSA-N 455.558 1.142 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)c2cc(C)nc(C3(C)CCN(C)CC3)n2)CCN1Cc1ccccc1 257280774 OMKDASZMSNYYAX-JOCHJYFZSA-N 464.614 1.841 0 40 JDAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)C2=O)cc1OC 524731523 ASJKNAMUVQJIEC-FUMNGEBKSA-N 498.580 1.416 0 40 JDAB biogenic CC(C)c1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1 575420087 FKQTYCRYUSLGHK-CHWSQXEVSA-N 477.819 1.740 0 40 JDAB CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C[C@]1(O)CCCN(c2cnccn2)C1 585270288 SUTLKHOSQBWHSJ-XMMPIXPASA-N 455.559 1.178 0 40 JDAB C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)Cn3cncn3)CC2)C(=O)N1 643560992 UCKWSERXNZAGNG-GOSISDBHSA-N 468.558 1.384 0 40 JDAB Cc1cc(F)cc(CN2[C@@H]3CN(S(=O)(=O)c4cccs4)C[C@@H]3OCCS2(=O)=O)c1 1534645829 JBKIISQTYRMVAN-SJORKVTESA-N 460.574 1.799 0 40 JDAB Cc1cnccc1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2 2037946840 BPYFKLIEQMZMDP-FCHUYYIVSA-N 467.566 1.818 0 40 JDAB COC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 9519063 ZZRNTQSBACBHHX-NSHDSACASA-N 462.304 1.620 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 9546731 IXQNQXNXHNSPPO-OSPHWJPCSA-N 488.610 1.509 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1C 9577511 DFLHJDWSNULJCX-HXUWFJFHSA-N 467.588 1.696 0 40 JDAB O=C(NCc1cccs1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577942 UNLASMFSMKKTOQ-INIZCTEOSA-N 457.961 1.571 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 9727674 AIVNHFVAIPAQGG-MRXNPFEDSA-N 473.617 1.317 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(O)c(OC)c2)n2nnnc2N1 10232373 CDXWCIITXBCRNY-LJQANCHMSA-N 467.438 1.729 0 40 JDAB CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc21 10443596 ZBUHTYCNUGEUSQ-UHFFFAOYSA-N 460.531 1.885 0 40 JDAB COCCn1cnc2c1c(=O)n(CCS(=O)(=O)Oc1ccccc1)c(=O)n2Cc1ccccc1 12602526 VXRKLWQJZNACKA-UHFFFAOYSA-N 484.534 1.463 0 40 JDAB CC(C)(C)c1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 12893700 LRIXRJJDUCPNKD-IBGZPJMESA-N 475.611 1.829 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1OC 13005131 STSRGYJEAFFKLC-UHFFFAOYSA-N 487.534 1.504 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)CC2)cc1 13097703 KDZSGGZGVNDGAY-QFIPXVFZSA-N 458.540 1.426 0 40 JDAB CCn1c(=O)c(=O)n(CC(=O)NC(C)(C)C)c2cc(C(=O)OCC(=O)NC(C)(C)C)ccc21 13149372 SYYDEGQVLYTVKZ-UHFFFAOYSA-N 460.531 1.169 0 40 JDAB CCCCOc1ccc(CC(=O)NCC(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1 13598570 MXSNTUHXNMBSHU-UHFFFAOYSA-N 481.505 1.437 0 40 JDAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15497400 YNKOXSVAMDPZIY-AWEZNQCLSA-N 452.508 1.512 0 40 JDAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20489229 IAIJRPXPTQWYRG-UHFFFAOYSA-N 473.551 1.573 0 40 JDAB COC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 20518271 RGSMAVYCUKPOTO-NRFANRHFSA-N 472.567 1.564 0 40 JDAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 20803001 PDTYKDWPJXRDTE-JOCHJYFZSA-N 465.554 1.173 0 40 JDAB Cc1c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1CCN1CCOCC1 22406699 OEBURFCGUUYEHB-JXMROGBWSA-N 462.554 1.812 0 40 JDAB CCN(C(=O)CN1CCN(Cc2cccc(C)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22919238 DIDAEKDBFZBTFX-UHFFFAOYSA-N 490.608 1.646 0 40 JDAB C[C@@]1(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CCS(=O)(=O)C1 32954548 JDOQYBJTRQSANP-HXUWFJFHSA-N 456.948 1.429 0 40 JDAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 35306750 NSQOCMGWSOQNHD-UHFFFAOYSA-N 474.583 1.732 0 40 JDAB CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)N[C@@H](C)CC)nc23)CC1 35372039 ZTJYQHGSOFREFJ-HNNXBMFYSA-N 454.531 1.738 0 40 JDAB O=S(=O)(CCN1CCN(c2ccc(O)cc2)CC1)CCN1CCN(c2ccc(O)cc2)CC1 57984455 HFHMDUOPXFEJNX-UHFFFAOYSA-N 474.627 1.457 0 40 JDAB CCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCC[C@H](C(=O)OCC)C3)nc12 65305348 WPMTXWMFEHVNFH-AWEZNQCLSA-N 461.544 1.474 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c(C)c1 70924627 PPCHUTGGPJFHHW-UHFFFAOYSA-N 466.585 1.728 0 40 JDAB CCCCOc1ccc(/C=c2/s/c(=C\C(=O)OCC)n(CC(=O)N3CCOCC3)c2=O)cc1 95950349 BXRWBQFAPPVCRF-OHEWCHTRSA-N 474.579 1.120 0 40 JDAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1O 100872090 OVDSQHZLEDMWIU-KWKOUOHCSA-N 488.543 1.709 0 40 JDAB C[C@@H]1CN(C[C@H](O)COc2ccc(OC[C@H](O)CN3C[C@@H](C)O[C@H](C)C3)cc2)C[C@@H](C)O1 101144087 ZBCDBDFHHQCSJQ-ILHTXMRTSA-N 452.592 1.384 0 40 JDAB COC(=O)c1sc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C(=O)OC)c1C 102129093 PDEGSKWFDMAPOK-STQMWFEESA-N 492.506 1.453 0 40 JDAB CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 503939754 WXJIHLODHFIABC-SYAJIYQZSA-N 493.538 1.322 0 40 JDAB biogenic CS(=O)(=O)N1CCN(CCNC(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)CC1 623769479 AAAHEYOVIZYJKW-OAQYLSRUSA-N 488.589 1.793 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccc(F)cc4)[C@@H]3SC2)s1 2805486 JRNFYHIJGTUESO-PBHICJAKSA-N 496.567 1.895 0 40 JDAB COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CSC 3838875 LIXBYNYNVPILNX-XKQJLSEDSA-N 484.525 1.583 0 40 JDAB biogenic,in-vitro Nc1nc(SCc2ccc(Br)cc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4722777 ACESJTDCKDSICF-GXCBOPRBSA-N 468.333 1.075 0 40 JDAB CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccccc1C 5918557 ZVKBCMPGHOQARA-UHFFFAOYSA-N 469.546 1.099 0 40 JDAB Nc1c(N(C[C@H]2CCCO2)C(=O)Cn2ccc(C(F)(F)F)n2)c(=O)[nH]c(=O)n1Cc1ccccc1 9223432 KAXTYUNUBKXJQZ-OAHLLOKOSA-N 492.458 1.595 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)N1CC(=O)Nc3ccccc31)c(=O)n2Cc1ccccc1 9314741 AIVALDZGVRPGKG-UHFFFAOYSA-N 458.478 1.413 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC1CC1 9341968 ASCAKNMBJXRQPR-QINHECLXSA-N 451.589 1.905 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc1 9492461 YCUJWNLGBNHLAR-UHFFFAOYSA-N 456.524 1.397 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cc(F)ccc2F)cc1 9577341 JPXVERMUFPNGSO-HXUWFJFHSA-N 497.520 1.186 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 9730098 NMHZICPOAYLILP-JOCHJYFZSA-N 486.594 1.273 0 40 JDAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9741916 GYNBBDQNIKWAQH-XMSQKQJNSA-N 459.499 1.813 0 40 JDAB COc1ccc(CNC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9959346 CKNGYAXFNIPKHJ-HNNXBMFYSA-N 451.570 1.908 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 11555280 BFEOKEGTJKFQKA-OAHLLOKOSA-N 469.585 1.621 0 40 JDAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 11867047 RPCOITVKNIIBGJ-CPJLOUKISA-N 454.523 1.930 0 40 JDAB biogenic C[C@]1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CCS(=O)(=O)C1 12528195 JSHDPNLSWVTNGT-QFIPXVFZSA-N 477.608 1.505 0 40 JDAB COc1cccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1 12540071 LUQSKSDFWKOGDC-UHFFFAOYSA-N 465.597 1.669 0 40 JDAB COCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13012677 WCKVYAGAJQLVKV-UHFFFAOYSA-N 491.548 1.977 0 40 JDAB CCCCN(C(=O)CN1CCN(c2ccccc2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O 13032071 HOIOKSOUGHLDOG-UHFFFAOYSA-N 456.591 1.874 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 13164181 GZHMMGFXOBKANP-QFIPXVFZSA-N 478.571 1.919 0 40 JDAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccn3)CC2)cc1 13375867 XIQHOBRWBZHNQV-PMACEKPBSA-N 465.597 1.242 0 40 JDAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968413 WQDKDQHVIDKJEX-NARGUJOISA-N 466.925 1.569 0 40 JDAB biogenic Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 16009783 OQIFGHCCGGCTNG-VGHKVXAASA-N 452.898 1.444 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16013162 LPKBYCXQBOYVBB-NARGUJOISA-N 466.925 1.753 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 20452662 SLZYBPZOPCNACG-UHFFFAOYSA-N 473.548 1.926 0 40 JDAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)c(C)c1 22609495 BNCOTGFLNZDATJ-XMMPIXPASA-N 477.609 1.777 0 40 JDAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21 22610510 JHLKFOUVHZDTIL-LBPRGKRZSA-N 474.905 1.198 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(CCOc3ccc(Cl)cc3)CC2)C1=O 22790301 LKVFWPAJUZFJBU-XMMPIXPASA-N 485.972 1.835 0 40 JDAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2csc(-c3ccco3)n2)CC1 23099145 RVJQSIWBSXWYBN-INIZCTEOSA-N 491.595 1.213 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)C[C@@H](C)O1 32825369 GQNYIYXSUZULBL-OKILXGFUSA-N 455.968 1.048 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1 35307753 MUINGWHPOPDVRK-UHFFFAOYSA-N 478.615 1.753 0 40 JDAB Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)c3cccs3)CC2)c1 40156135 SPDNPICSJDVUQO-UHFFFAOYSA-N 451.570 1.805 0 40 JDAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCOCC2)CC1 67337934 DDALEWQHEVRHHS-UHFFFAOYSA-N 467.979 1.365 0 40 JDAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 222741445 ZXQICXAHLAGYLW-MRXNPFEDSA-N 461.540 1.340 0 40 JDAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)N1CCOCC1 224725785 PPVBJXRLDMDRMO-UHFFFAOYSA-N 489.594 1.478 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 408659500 SPFFCPXCYGHLNL-QGZVFWFLSA-N 467.478 1.847 0 40 JDAB COc1ccc(Cl)c(C(=O)N2CCC3(CC2)O[C@@H](C(=O)N2CCOCC2)Cn2ccnc23)c1 2055794403 TXWJLSWUVFKBNI-LJQANCHMSA-N 474.945 1.934 0 40 JDAB CN1C(=O)C([C@H]2c3cc(Cl)cc(Cl)c3Oc3c2c(=O)n(C)c(=O)n3C)C(=O)N(C)C1=O 2322818 LKVPLARICXRWIO-SNVBAGLBSA-N 467.265 1.295 0 40 JDAB CCCCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21 5981454 XEAOSDKBMIHLCH-CQSZACIVSA-N 488.657 1.612 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(OC)cc1 8843444 QDTJOHJUODYVHF-OBXYEHHASA-N 452.536 1.849 0 40 JDAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 9713634 GGLSMRZKAZFLFV-YCRPNKLZSA-N 482.628 1.718 0 40 JDAB CC(C)CN(C(=O)CN(C)C(=O)Cc1cccc(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708162 RRPFBFOMRLQCGW-UHFFFAOYSA-N 461.538 1.604 0 40 JDAB C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1sccc1C(N)=O 11279955 LAUUTJKBAVPKAT-OLZOCXBDSA-N 490.563 1.578 0 40 JDAB CC(=O)N1C[C@H](C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)Oc2ccccc21 12594259 UYMYQPJFOGGVJZ-OAQYLSRUSA-N 461.515 1.863 0 40 JDAB COc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)NCCCN1CCOCC1 12746285 QBOOTGAXXJIUHD-UHFFFAOYSA-N 489.554 1.118 0 40 JDAB COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 12800719 SSKHGBWIUKRNBJ-UHFFFAOYSA-N 489.550 1.021 0 40 JDAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12855414 VSULXIGHWXYWHH-FQEVSTJZSA-N 494.577 1.882 0 40 JDAB Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1 12896489 HNTHPPLXKFGTTA-UHFFFAOYSA-N 479.580 1.590 0 40 JDAB CCS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 12997236 QNSUSSXENSPXGI-UHFFFAOYSA-N 470.038 1.296 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3cccs3)CC2)c(C)c1 13100464 TXAYTQZORBAWKV-UHFFFAOYSA-N 479.580 1.171 0 40 JDAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)n3)CC2)c1OC 13564880 ZOPCDYVVWPDVNR-FQEVSTJZSA-N 455.559 1.943 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)N1CCC(c3nc4ccccc4s3)CC1)C(=O)N2 13629324 UUFHEBPGUBOHFI-CYBMUJFWSA-N 453.524 1.526 0 40 JDAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(CC(=O)NC2CC2)CC1 14121989 DQYGUXIMIOYVRK-RUZDIDTESA-N 450.583 1.946 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2-c2cccc(F)c2)C1=O 14123730 BDIXXFIEFMBZCI-OAQYLSRUSA-N 469.502 1.868 0 40 JDAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CN1CCc1ccccc1 14171430 ZGWSEOMNRUFPSQ-QFIPXVFZSA-N 455.580 1.752 0 40 JDAB O=C(Cc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 18093322 UYZGVWAFXFQNND-UHFFFAOYSA-N 480.384 1.641 0 40 JDAB CS(=O)(=O)NCCc1ccc(C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)s1 23131660 WNTAISSVSIXERO-UHFFFAOYSA-N 466.006 1.202 0 40 JDAB O=S(=O)(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1cccc(S(=O)(=O)NC2CC2)c1 26230785 ZZGMROSSIBZEOW-UHFFFAOYSA-N 471.582 1.369 0 40 JDAB CC(=O)N[C@@H](C)c1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 32957731 KZCLVXNKKNTGQZ-INIZCTEOSA-N 485.566 1.893 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCc3c(NS(C)(=O)=O)cccc32)c1 36395940 NERMLKQQVDGMPB-UHFFFAOYSA-N 482.536 1.773 0 40 JDAB COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 44948005 ZFLUZTVMUZTEJV-UHFFFAOYSA-N 491.551 1.691 0 40 JDAB CC(=O)O[C@@H]1C[C@@]2(O)[C@@H](C)C(=O)[C@]3([C@H](O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@@H]13)[C@H]2O 95100271 VBDLQDDQOOVLBG-BXHWIYSASA-N 452.544 1.374 0 40 JDAB C[C@H](C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222818753 VHYTVXIANAGXPJ-OAHLLOKOSA-N 452.964 1.660 0 40 JDAB O=C(O)CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257212180 CCGOHBPKNQYGNG-ZLSIYFNSSA-N 471.529 1.878 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O 257236899 HEGMWXIORSHIFG-AVRDEDQJSA-N 492.960 1.327 0 40 JDAB CN1CC2(CCN(S(C)(=O)=O)CC2)COc2ccc(-c3ccncc3)cc2S1(=O)=O 306144067 YVIARELGWQDJKN-UHFFFAOYSA-N 451.570 1.803 0 40 JDAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1 408574918 DQZUMCXSCSTJHG-FQEVSTJZSA-N 480.565 1.814 0 40 JDAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 408591089 IRNJPPIAGVPJRG-MRXNPFEDSA-N 466.556 1.755 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[C@@H](CCOc4ccccc41)O3)N(C1CCOCC1)C2 514287568 MQRIEHMGJFBWGY-UTYWTXRGSA-N 457.571 1.875 0 40 JDAB O=C(CSc1nnc2[nH]c3ccccc3n12)N1CCN(S(=O)(=O)c2ccccc2)CC1 2616717 QIRUUFBEQPEQCH-UHFFFAOYSA-N 456.553 1.836 0 40 JDAB Cn1ccc(-c2nnc(SCc3nc4c5cnn(C)c5ncn4n3)n2C[C@H]2CCCO2)n1 2803475 CTYUCPHYDFEQQS-GFCCVEGCSA-N 451.520 1.474 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c(=O)n(C)c1=O 3246696 ZUDRAAVTBZNHMK-UHFFFAOYSA-N 450.476 1.983 0 40 JDAB COCCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1-c1ccncc1 8723738 JCENOBFFJFEGRW-UHFFFAOYSA-N 458.544 1.267 0 40 JDAB CCOc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 8899738 XDHHMKOPXRIYAR-MRXNPFEDSA-N 485.566 1.480 0 40 JDAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NCc1ccccn1 9423071 BEZSQNVJDJACTA-HNNXBMFYSA-N 450.948 1.568 0 40 JDAB O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9836500 FUUGFYDZTUOVQA-LJQANCHMSA-N 488.591 1.909 0 40 JDAB O=C(Nc1ccc(I)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12820458 AFQQZDSYTILRCS-GFCCVEGCSA-N 461.281 1.395 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O 12971866 QEFWAQVDFFUTSI-XCLFUZPHSA-N 474.505 1.868 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(=O)n(C)c2ccccc21 14111067 MYANYCRWGBGIMP-UHFFFAOYSA-N 488.566 1.787 0 40 JDAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCO2 14164214 BJRRKJWAGCVXIH-WHEQGISXSA-N 463.454 1.035 0 40 JDAB CCOC(=S)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 17002697 GYORARISFGRNMU-LJIZCISZSA-N 452.503 1.124 0 40 JDAB in-vitro O=C1CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc3c2N1CC3 17156021 YRJIMYDOGKQEQY-UHFFFAOYSA-N 479.555 1.356 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCOCC1 19818998 CSUYWIAVWABTLI-AEFFLSMTSA-N 497.595 1.252 0 40 JDAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCO)CCO)ncnc4c23)CO1 19939794 POJKNJIEQHWHLU-UHFFFAOYSA-N 459.572 1.718 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 20031177 LAYWKOJYGYJECX-UHFFFAOYSA-N 457.549 1.154 0 40 JDAB Cn1c(=O)c2cc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)ccc2n(C)c1=O 20428134 TZWMWUWQQUINCM-UHFFFAOYSA-N 456.930 1.727 0 40 JDAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(CCN2CCCC2)CC1 22934706 RNUIBTGSQMGOSX-UHFFFAOYSA-N 471.023 1.215 0 40 JDAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1S(=O)(=O)N1CCOCC1 23590341 XONREEDPADKDMY-UHFFFAOYSA-N 492.510 1.002 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 32747921 ZNOYEMUOLZGVEP-CQSZACIVSA-N 472.523 1.410 0 40 JDAB COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 34886382 PJSUMQNQBYYCNO-UHFFFAOYSA-N 496.536 1.343 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2(NC=O)CCN(Cc3ccccc3)CC2)c1 35170820 PQDSEIXTYLYLEE-UHFFFAOYSA-N 453.495 1.979 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc4C3)CC2)cc1OC 36386980 XIWOLQSTIWRNTL-UHFFFAOYSA-N 459.568 1.595 0 40 JDAB O=C1NC(=O)[C@@H]([C@H]2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)N1 40158531 DVZRHVFVCVZETQ-GHTZIAJQSA-N 476.599 1.631 0 40 JDAB CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CCC(=O)N3CCOCC3)C(=O)[C@@H]21 101273331 MIZGDNXQSVWBDV-HBCXIOBYSA-N 477.608 1.304 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCC(=O)N4CCOCC4)c3)C2=O)o1 108926954 KPWNYIXCOOOOHT-PDGQHHTCSA-N 469.450 1.397 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)[C@H]1c1ccccc1 257216088 CTBAFWPVHLPBBO-XJABCFGWSA-N 465.510 1.220 0 40 JDAB COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 408614615 FIOPYAFDDAFRAT-IBGZPJMESA-N 467.522 1.602 0 40 JDAB C[C@]1(NCCNS(=O)(=O)c2cc(Br)ccc2Br)CCS(=O)(=O)C1 575424170 SNHSDPXWNOYLFG-ZDUSSCGKSA-N 490.239 1.657 0 40 JDAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8706621 VKSCISMAADJTBA-UHFFFAOYSA-N 497.558 1.954 0 40 JDAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)[C@]31C 8951837 GMIHBCYRNYLHPT-DEOSSOPVSA-N 482.562 1.509 0 40 JDAB biogenic CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(C[C@H]4CCCO4)c(=O)c32)c2ccccc21 9189955 QPWAJARMTBIKQX-BZQUYTCOSA-N 465.506 1.724 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1 9192570 DKXNJXXMFRANBU-UHFFFAOYSA-N 467.975 1.992 0 40 JDAB Cc1c(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(=O)oc2cc(O)ccc12 9410579 KICRJMOJLLFTKA-QFIPXVFZSA-N 464.474 1.860 0 40 JDAB Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1Cl 9517836 WEPQVKFHPYZNAI-UHFFFAOYSA-N 452.858 1.984 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3F)CC1)n2CCCSc1ncccn1 9518733 BQRUKXQJSFETQX-UHFFFAOYSA-N 496.572 1.861 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1 9561998 NYOVULJKVDFFSD-UHFFFAOYSA-N 499.545 1.383 0 40 JDAB Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1C[C@@H]1COc2ccccc2O1 9968778 UWLKLJCFRIGCTR-MRXNPFEDSA-N 463.494 1.575 0 40 JDAB CS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)sc2c1 10188055 SGRXAJBKCQQJCG-UHFFFAOYSA-N 465.534 1.873 0 40 JDAB Cc1ccc(S(=O)(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)c(C)c1NS(C)(=O)=O 12447429 SUTCQQKAHIVAGF-UHFFFAOYSA-N 497.595 1.713 0 40 JDAB COc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)N1CCOCC1 12921196 WZNSOQRVCJBPFM-UHFFFAOYSA-N 475.523 1.470 0 40 JDAB CSc1ccccc1NC(=O)[C@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12972494 XTBNVUSOIFHLPN-STQMWFEESA-N 453.542 1.444 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)NC(C)C)c1 13099016 CWNCIDQVDOAEED-UHFFFAOYSA-N 497.595 1.655 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2ccc3c(c2)OCO3)cc1 13151020 CPGYLIGSBCLALX-UHFFFAOYSA-N 475.567 1.946 0 40 JDAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCc2c[nH]cn2)c(=O)c2cc3c(cc21)OCO3 13551871 BREJNBMKPBXERM-SFHVURJKSA-N 467.526 1.977 0 40 JDAB biogenic O=C(C1CC1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)CC1 14083467 PLTYMQLSRYUDHN-HXUWFJFHSA-N 459.543 1.796 0 40 JDAB CCN1CCN(C(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)CC1 32666635 YWPLQWFZCHCGMN-YJBOKZPZSA-N 459.996 1.739 0 40 JDAB CCN(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)CC(=O)Nc1ccc(N2CCOCC2)cc1 39990542 ICWCIHFNLNMVLA-UHFFFAOYSA-N 489.523 1.817 0 40 JDAB COc1cc(NC(=O)[C@H]2C[C@@H](c3cnn(C)c3C)NS(=O)(=O)N2C)c(OC)cc1Cl 57730485 CSQXROAENRVYGP-DZGCQCFKSA-N 457.940 1.617 0 40 JDAB NC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 71328410 WJOHFNNWDLOWTN-UHFFFAOYSA-N 462.422 1.529 0 40 JDAB COc1ccccc1N1CCN(Cc2coc(=O)c(CN3CCN(C4CCOCC4)CC3)c2O)CC1 95473992 VSKJBUYKRIEQLR-UHFFFAOYSA-N 498.624 1.973 0 40 JDAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 96492138 KNMVIFUCNWVXBG-IBGZPJMESA-N 486.594 1.691 0 40 JDAB CCOc1cccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 224735403 HYDSHKJXLIZMJP-UHFFFAOYSA-N 461.584 2.000 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3C)CC[C@@H]2O)CC1 257254547 KDOSZNBIYGLLQT-PMACEKPBSA-N 460.966 1.359 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408588211 CXYPWDXYIOBHQX-HXUWFJFHSA-N 459.549 1.862 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c(OC)c1 575424519 ATVXWKJNUNCIEY-OAHLLOKOSA-N 454.526 1.422 0 40 JDAB Cc1ncncc1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585284216 HPJZLHSRWQLMRQ-QHCPKHFHSA-N 474.945 1.978 0 40 JDAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CN1 643566804 WZONGJOVJUEFAD-VQTJNVASSA-N 482.533 1.501 0 40 JDAB COc1cccc(OCC(=O)N2CCCCC3(CCN(C)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1 643579230 XFJMUTFFWAJODB-FCHUYYIVSA-N 478.586 1.454 0 40 JDAB COc1ccccc1NC(=S)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)OCCO2 2342944 JBRFRMBNTPHHQT-INIZCTEOSA-N 456.524 1.992 0 40 JDAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C(=O)NC(N)=O 3364678 DSNGNRCZDBEGHP-SECBINFHSA-N 452.316 1.521 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1CC 8735308 HZCMYHDTFNPGSI-SJLPKXTDSA-N 479.555 1.682 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9119598 GPCYMPDIYKRMGO-MRXNPFEDSA-N 475.571 1.068 0 40 JDAB NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9128589 LAMQFERVDFRZGY-UHFFFAOYSA-N 463.493 1.714 0 40 JDAB Cc1cc(NC(=O)CSCC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)no1 9396167 CSESQMKKGNWLGQ-UHFFFAOYSA-N 464.456 1.317 0 40 JDAB Cc1c(NC(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c(=O)n(-c2ccccc2)n1C 9644042 DBZNHCPSJWIXKF-UHFFFAOYSA-N 467.507 1.518 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2 9712948 MPOLPIIKZKGEIO-MDWZMJQESA-N 457.508 1.290 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccccc2)CC1 9764192 YHESKYJWSMNTLX-HSZRJFAPSA-N 471.579 1.996 0 40 JDAB CC(C)[C@@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)OCCCO2 9783834 UZXFFIYLPYTNNI-QGZVFWFLSA-N 475.933 1.762 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12916734 IWZTXPHTNDPJBL-NRFANRHFSA-N 471.535 1.351 0 40 JDAB O=C(O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O 13592377 QMUGDBJAYNMVHQ-MSOLQXFVSA-N 479.493 1.611 0 40 JDAB CC(C)C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14117392 MAAFBIVWHKHFDC-AWEZNQCLSA-N 450.483 1.621 0 40 JDAB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)c1S(=O)(=O)N1CCOCC1 14184880 JSGPURQAHANGKV-CQSZACIVSA-N 461.544 1.285 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)nc2)CC1 15232269 ISJYUGONUOYIHM-UHFFFAOYSA-N 461.931 1.793 0 40 JDAB O=C([C@H]1CN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2O1)N1CCOCC1 16964588 FZZZMBZOTCTBQU-GAJHUEQPSA-N 493.516 1.464 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccccc3)CC2)cc1C 19821011 SSHMVOIRVAWTSZ-GMAHTHKFSA-N 478.636 1.761 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1 20245388 UVVGMZIVDRKZKK-GOSISDBHSA-N 478.546 1.986 0 40 JDAB COCCn1cnc2c1c(=O)n(C[C@H](O)COCc1ccccc1F)c(=O)n2Cc1ccccc1 23022473 XLBATNVTJWGFRS-FQEVSTJZSA-N 482.512 1.771 0 40 JDAB COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3cccs3)CC2)c1 23873032 BJAISSDWRKYDEK-UHFFFAOYSA-N 481.640 1.990 0 40 JDAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)Nc1sccc1C(N)=O 24214944 DCLJGMDWHKVZOJ-IBGZPJMESA-N 452.540 1.761 0 40 JDAB CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1[C@@H](O)C(=O)O 31155266 NKNHYXCDCIOHRT-VGNWFYMRSA-N 466.527 1.001 0 40 JDAB biogenic,in-vitro O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@H]1CCCN1C(=O)c1cccs1 32865718 VBYIWQSXHXFTMW-QGZVFWFLSA-N 463.581 1.690 0 40 JDAB CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 38784326 CPYQJESFPXCEGI-HSZRJFAPSA-N 495.555 1.506 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44905162 QVVQZWHNEXBAKH-UHFFFAOYSA-N 493.607 1.885 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2Cc2ccccc2)n(C)c1=O 57120570 PNYWPJSDFNGWBJ-UHFFFAOYSA-N 462.529 1.943 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(OC(C)=O)OC(C)=O)C=C[C@]3(C)O2)cc1 100341877 OVWDQTOGFDIBJM-DODAUVCRSA-N 457.435 1.519 0 40 JDAB CN(c1ccc(OCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1)S(C)(=O)=O 222543760 RKTYSNXTVZYTHQ-UHFFFAOYSA-N 467.569 1.301 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224348716 KELKRZBQUSYVKT-UHFFFAOYSA-N 481.596 1.530 0 40 JDAB O=C(O)CCCCCOC(=O)[C@H](CCCNC(=O)CCCCO)NC(=O)CCCCCO 247384336 JYWUJHCIXWUHJD-SFHVURJKSA-N 460.568 1.271 0 40 JDAB C[C@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)N1CCOCC1 408611525 XIKCFGBCJSUAIF-SFHVURJKSA-N 477.558 1.963 0 40 JDAB OC[C@@H]1O[C@H](c2ccc(Cc3ccc(O[C@@H]4CCOC4)cc3)c(Cl)c2)[C@H](O)[C@H](O)[C@H]1O 521205722 AAHMWHSILVZIIK-OXCAPFOCSA-N 450.915 1.613 0 40 JDAB Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3ccccc3)C[C@@H]1CO2 1772594813 YRAUDVZUZXLISJ-QGZVFWFLSA-N 468.539 1.188 0 40 JDAB Nc1nc(SCc2ccc(Br)cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4722779 ACESJTDCKDSICF-YPHNTLSLSA-N 468.333 1.075 0 40 JDAB COC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 5956967 XJMLMXPCLBDFIQ-YLJYHZDGSA-N 499.520 1.209 0 40 JDAB CCOc1ccccc1NC(=O)[C@H](OC(=O)CSc1nn(C)c(=O)n(C)c1=O)c1ccccc1 8824123 BRUPGNRKNDRMQZ-LJQANCHMSA-N 484.534 1.893 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@H]5CC[C@@H]4C5)CC3)nc21 9192509 GSRNCNYVXKLELZ-VBQJREDUSA-N 456.572 1.695 0 40 JDAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9367425 OBLYBGNXDMZLPX-UHFFFAOYSA-N 494.533 1.773 0 40 JDAB COCCN(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 9911462 UPJZMQOPOMXKTC-HSZRJFAPSA-N 463.498 1.105 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)C2=O 12566304 UMRYVGSWWKZLOS-UHFFFAOYSA-N 464.544 1.147 0 40 JDAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12592312 SQRDPLAWKWDPJX-UHFFFAOYSA-N 478.530 1.376 0 40 JDAB CC(=O)NC1(c2ccccc2F)CCN(CC(=O)N2CCN(C(=O)c3ccco3)CC2)CC1 13562950 PMMDNTNKNOYDHW-UHFFFAOYSA-N 456.518 1.831 0 40 JDAB O=C(CN1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)CC1)Nc1ccccc1 14847361 KJNCPEAGYPAYNI-UHFFFAOYSA-N 459.572 1.632 0 40 JDAB CCOC(=O)c1sc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)nc1C 14866228 GRWGYCJPVSMMMB-UHFFFAOYSA-N 483.568 1.839 0 40 JDAB COc1ccc2cc(CN(CCCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 20081487 CSRJWKTUMUITBX-UHFFFAOYSA-N 475.659 1.887 0 40 JDAB COC(=O)C1=C(N)C(C(=O)OC)=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccccc1F 20459039 BKKPVZIXQQOQHN-PRDNPTHXSA-N 484.480 1.329 0 40 JDAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1 22928694 VOFKQSUNCYZDEH-DEOSSOPVSA-N 452.555 1.851 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(CCNS(C)(=O)=O)s2)NC(=O)N[C@@H]1c1ccco1 36795091 NOUHHDUYUPCHBG-QGZVFWFLSA-N 497.551 1.461 0 40 JDAB CN(C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccccc1Cl 57747852 MPCXGGXPSGVCCI-SFHVURJKSA-N 471.988 1.988 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c(=O)[nH]c1=O 96817389 XGZBMHFKWLHZKO-SAPNQHFASA-N 476.497 1.827 0 40 JDAB CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)NC)ccc2C)ccc1OC 222923277 HKNIJBDZOFRDJR-UHFFFAOYSA-N 455.558 1.852 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OC 225087474 IRLQTBUVMIAQBN-UHFFFAOYSA-N 497.595 1.164 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 225193895 YUWAMACUUOHFIE-INIZCTEOSA-N 463.556 1.633 0 40 JDAB CS(=O)(=O)NCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257207200 BGTRDIADGCGSHD-LPHOPBHVSA-N 472.007 1.888 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1OC 408650945 CLCOXPZLFWSZOD-QAPCUYQASA-N 469.494 1.618 0 40 JDAB C[C@]1([C@H](O)CO[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 1772591012 KXBJSCLFLJEGIJ-KGCMCZENSA-N 498.613 1.198 0 40 JDAB Cc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 2138009 FDQTYFHYFQDKAU-SJFBNKFASA-N 477.473 1.509 0 40 JDAB biogenic CCOc1ccccc1CC1(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O 2139248 GMIBECVEMZCFPO-UYAOXDASSA-N 492.576 1.946 0 40 JDAB biogenic CCN(C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3362968 HIBRVMYYTMPOMH-UHFFFAOYSA-N 463.416 1.401 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4164840 RDEFQPLFUCRDMC-UHFFFAOYSA-N 478.571 1.474 0 40 JDAB CC[C@H](NC(=O)Cc1c(C)c2c(OC)cc(OC)cc2oc1=O)C(=O)N[C@@H](CCSC)C(=O)O 8791104 IXNFAEJADGPQSR-HOTGVXAUSA-N 494.566 1.878 0 40 JDAB biogenic Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 8986975 QLUWAWKMDGAWOY-UHFFFAOYSA-N 485.559 1.414 0 40 JDAB CCn1c(COC(=O)c2ccc(-n3cnnn3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9466907 XMNDUAIAFSKHEV-UHFFFAOYSA-N 455.500 1.639 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccco3)n2N)c1 9562795 YRTBFLMDHLGOPX-UHFFFAOYSA-N 464.573 1.691 0 40 JDAB Cc1cc(C(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)c(C)n1[C@@H]1CCS(=O)(=O)C1 9593457 WUKWMTYMUOPJIE-LSDHHAIUSA-N 486.641 1.470 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1C 9612586 PGLHSULRNVCPPC-UHFFFAOYSA-N 465.597 1.700 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 9635616 PDKNWUYIIVEVJI-UHFFFAOYSA-N 466.991 1.881 0 40 JDAB CCOC(=O)CCC(=O)N1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666203 PRPNKBLHIQDPMB-UHFFFAOYSA-N 465.510 1.304 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)NCc1ccc2c(c1)OCO2 11904732 GIZLTRGRXTXSPG-UHFFFAOYSA-N 452.510 1.577 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(OCC(N)=O)c1 12928975 AXXCELFHCWNOHD-QGZVFWFLSA-N 495.579 1.361 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C(=O)N1CCOCC1)c1ccccc1 12930508 GEGWMGNJNUHLMI-IFMALSPDSA-N 460.600 1.891 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@]34C=C[C@H]2O4)CC1 15905486 BPQLHNFWBGIOHV-HOBQYKGVSA-N 498.561 1.892 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 20482609 UQUVJWIPSUCQDU-UHFFFAOYSA-N 499.611 1.791 0 40 JDAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 22023831 VXRDVMQIBQFDNJ-UHFFFAOYSA-N 496.655 1.734 0 40 JDAB Cc1cc(=O)n2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)sc2n1 23762322 NVSHUZWPRKHXAB-UHFFFAOYSA-N 477.568 1.127 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O[C@@H](C)C(=O)O)C2=O)o1 34718783 SVWSGPQNSNQBPD-WULZRQGASA-N 459.367 1.919 0 40 JDAB COc1cc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC 36365078 HEDCIHSHVIMERV-MRXNPFEDSA-N 463.512 1.230 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NC[C@@H]2COc3ccccc3O2)CC1 39990671 SVGTVCQQYUQPBU-HXUWFJFHSA-N 452.555 1.816 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)N1CCO[C@H](C)C1 40024248 JOCVXMONFBZPRH-DYVFJYSZSA-N 477.377 1.543 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N(C)C4CCCCC4)c(=O)c3s2)C1 67226305 HMDOVVRACAEYRO-HNNXBMFYSA-N 460.604 1.997 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)ccc12 105690383 BWAZIXXSFLWCIY-QGWWYQLQSA-N 454.483 1.849 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@@H](C)CCC[C@@H]1C 108875137 YOQSNHYWVYTGNP-JYJNAYRXSA-N 454.545 1.847 0 40 JDAB O=C1NC/C=C/CC2(CCN(S(=O)(=O)c3cn[nH]c3)CC2)C(=O)NCCOc2ccccc21 257201814 AJDIJFXPGRKHPI-ONEGZZNKSA-N 473.555 1.066 0 40 JDAB COC(=O)c1c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)sc2c1CCN(C)C2 408613240 VYEGKQOJIUZVHH-UHFFFAOYSA-N 481.552 1.656 0 40 JDAB CN1CC(=O)N(C)[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)O)CCC1=O 643569240 PLHHMZVDVCCYFF-QUCCMNQESA-N 467.522 1.570 0 40 JDAB Cc1cc(C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@H](N)CC(C)C)c1 2037879777 PLNWDUMJFACEGF-FSSWDIPSSA-N 499.608 1.958 0 40 JDAB Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)cn1 2037946868 JWNTUDSJCMZILR-FCHUYYIVSA-N 467.566 1.818 0 40 JDAB COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(N)=O)N2C1=O 2967380 PMCSTHXQBGNUEH-QGZVFWFLSA-N 465.535 1.969 0 40 JDAB CCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 4165783 HGGNPULUYILEJV-UHFFFAOYSA-N 467.931 1.824 0 40 JDAB CCCCn1c(SCC(=O)Nc2nc(C(=O)OCC)cs2)nc2c1c(=O)n(C)c(=O)n2C 6162157 RYJMYHWJACAHKY-UHFFFAOYSA-N 480.572 1.598 0 40 JDAB O=C(O)c1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccccc4F)C3=O)CC2)cc1 8703999 XOFOMUGEALJYDQ-GOSISDBHSA-N 461.471 1.162 0 40 JDAB Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)cc1 9016339 RMPRUFRHZMAESS-UHFFFAOYSA-N 494.577 1.630 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)CC1 9184441 YNSCMTIKWAXLQC-AWEZNQCLSA-N 472.498 1.169 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 9253981 HFBQKMZXWJXTRH-QGZVFWFLSA-N 468.553 1.130 0 40 JDAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9257805 CUOAQRDKXURMOM-MRVPVSSYSA-N 454.310 1.515 0 40 JDAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 10026510 TWZGHYYGQITPRZ-AWEZNQCLSA-N 453.524 1.620 0 40 JDAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cc(C)ccc2C(C)C)CC1 10385551 UPSTZCMJPRYIDF-SFHVURJKSA-N 484.601 1.437 0 40 JDAB Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCN(c2ncccn2)CC1 12004433 NHWJSULBZGGHDT-UHFFFAOYSA-N 465.601 1.534 0 40 JDAB NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1 12540144 YIVKPRLRANACFD-UHFFFAOYSA-N 499.574 1.984 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O 13040113 OPBNQGXJMOCPIB-UHFFFAOYSA-N 478.571 1.696 0 40 JDAB COCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 13510481 LRLNJAAAFLWXRC-UHFFFAOYSA-N 481.596 1.712 0 40 JDAB O=C(O)c1ccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]42)cc1 13562140 WMJXRVALCBVCSF-CVUDOADXSA-N 486.436 1.810 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(NC(C)=O)c1 13690841 FHDFAVVEFLIZRJ-UHFFFAOYSA-N 467.525 1.911 0 40 JDAB CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)CC1 13692710 VCCMNEYUHZKSEO-UHFFFAOYSA-N 473.526 1.712 0 40 JDAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 14249857 TWJOTMFYHIAGFS-CQSZACIVSA-N 473.523 1.165 0 40 JDAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 16412458 WQRVBFZSOGYAJX-CZUORRHYSA-N 477.505 1.894 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc3c(c1)C(=O)N(C[C@@H]1CCCO1)C3=O)C2=O 18023328 HPVASXOJOJNLEY-JYXIQEDQSA-N 454.483 1.607 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)cc1 20676488 IYZUNKLRHKCAGI-SFHVURJKSA-N 487.944 1.047 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1C 20802978 HTOLZHTUUVQUCH-NRFANRHFSA-N 464.570 1.176 0 40 JDAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 21630817 KBAYRDPBCUYJAY-CQSZACIVSA-N 488.522 1.009 0 40 JDAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 22405917 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1.644 0 40 JDAB COC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 5956970 XJMLMXPCLBDFIQ-PXNSSMCTSA-N 499.520 1.209 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)c1 6577903 PQUXTSXJSADBPP-UHFFFAOYSA-N 464.507 1.974 0 40 JDAB COc1cc(OC)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)c1 8636414 DMPKNRHSMKOGJP-LMYCIYFBSA-N 471.579 1.536 0 40 JDAB biogenic,in-vitro C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O 8900879 KZFZSTVMRJAVEI-QHCPKHFHSA-N 482.449 1.388 0 40 JDAB O=C(c1cccc(N2CCCC2=O)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9783662 RFLYDVONGOLHFD-UHFFFAOYSA-N 471.535 1.731 0 40 JDAB CCc1cccc(OC[C@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1 10385208 MILMGLOOXDAZCJ-MRXNPFEDSA-N 453.499 1.641 0 40 JDAB CCCNC(=O)[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12581429 BUBCOBITQVKSEJ-CQSZACIVSA-N 464.510 1.043 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NC1CCN(Cc2ccccc2)CC1 12774260 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495.623 1.599 0 40 JDAB C[C@H]1CN(C(C)(C)CNC(=O)CSCC(=O)NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)C[C@H](C)O1 534522578 QUZLZDNRMQYAGH-XLLXOSNRSA-N 486.723 1.728 0 40 JDAB C[C@]1(c2cccc(C(=O)N3CCO[C@H](c4ccc(S(C)(=O)=O)cc4)C3)c2)NC(=O)NC1=O 1641223642 WDTOFJAJKIATFZ-PGRDOPGGSA-N 457.508 1.358 0 40 JDAB COCCNC(=O)[C@H]1C[C@@H](NC(=O)Nc2ccc(F)c(F)c2)[C@H](c2cnc(C3CC3)[nH]2)[C@@H]1O 2332241949 RRCMFIWAZTZEKM-UONJOCPKSA-N 463.485 1.983 0 40 JDAB COCCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 4388703 ICUKMXDGEZKXOO-UHFFFAOYSA-N 499.586 1.886 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(-c3cccc(F)c3)nc2n(C)c1=O 8599063 FFNYBBQGIYOVSW-UHFFFAOYSA-N 455.471 1.835 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H]2SC1 8715738 JGOLWJTXUMFBMK-XHDPSFHLSA-N 496.851 1.165 0 40 JDAB Cc1cc(C)cc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 9315422 STOGQEDSNKUFPI-UHFFFAOYSA-N 486.617 1.951 0 40 JDAB Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(=O)n(-c2ccccc2)n1C 9515691 IAKWCVPTMMKVIO-DEOSSOPVSA-N 477.477 1.619 0 40 JDAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 9713633 GGLSMRZKAZFLFV-QVKFZJNVSA-N 482.628 1.718 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1 9764185 VOZVNUIPRUZSQX-QHCPKHFHSA-N 471.579 1.996 0 40 JDAB Nc1cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(Cl)c(N)c2)ccc1Cl 9985289 WKHIJIDMHXOASZ-UHFFFAOYSA-N 483.308 1.404 0 40 JDAB COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1ccc(O)cc1 10273586 KPOLHMCNJJXXGD-IBGZPJMESA-N 462.480 1.664 0 40 JDAB CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1 10385050 NSXNTMAWUANMPA-SFHVURJKSA-N 472.590 1.244 0 40 JDAB O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCC[C@@H](c2nnc3ccccn23)C1 12388927 CILSDHGBZBKGQV-CQSZACIVSA-N 471.568 1.809 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 12688471 FQCYWTWYJDQZCO-UHFFFAOYSA-N 489.019 1.879 0 40 JDAB Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 12712109 SZXCXOPSSGUMDR-UHFFFAOYSA-N 480.597 1.690 0 40 JDAB O=C(CN1CCN(C(=O)NCCN2CCOCC2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 12976928 UKNCFUSCYPXNFW-UHFFFAOYSA-N 477.915 1.957 0 40 JDAB COc1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1S(=O)(=O)NC1CC1 12986173 QILDYFURVSVTMU-UHFFFAOYSA-N 480.520 1.137 0 40 JDAB COc1ccc(CC(=O)N(C)Cc2cccc(OC)c2OC)cc1S(=O)(=O)N1CCOCC1 13009903 PEANYWQJHHQJOP-UHFFFAOYSA-N 478.567 1.934 0 40 JDAB O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13592323 CGUAJGXAVVHHJW-UHFFFAOYSA-N 484.534 1.474 0 40 JDAB COc1ccc(OC)c(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 13674741 OZYQZBZNOZSKOA-UHFFFAOYSA-N 481.571 1.594 0 40 JDAB O=C(c1cnc2n(c1=O)CCS2)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 15765997 HLQQJWUWVNPLPV-UHFFFAOYSA-N 474.486 1.515 0 40 JDAB C[C@H](OC(=O)C1=NN(C)C(=O)CC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 17734255 BOIRDTTUXLTGSE-ZDUSSCGKSA-N 484.962 1.993 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncccn3)CC2)c1 23110109 FHVVIUNUBMNBMQ-UHFFFAOYSA-N 488.614 1.306 0 40 JDAB Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccccc1C(=O)c1cccs1)c(=O)n2C 23265741 POEPAJDLSLSYFV-UHFFFAOYSA-N 452.492 1.973 0 40 JDAB NC(=O)c1nn(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)c(=O)c2ccccc12 23908491 FDSZVYDXGZLELP-UHFFFAOYSA-N 455.518 1.993 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Br)c2)C1 31807217 LLFNEKSCPQQXJZ-NSHDSACASA-N 471.333 1.174 0 40 JDAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(CC(=O)N4CCOCC4)CC3)c[nH]c2c1 36353990 GEKKSVUNQRNDGQ-JOCHJYFZSA-N 471.558 1.365 0 40 JDAB COC(=O)[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 36383280 ICYMQAAJZXEEQM-RDJZCZTQSA-N 476.382 1.732 0 40 JDAB COc1cc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc(OC)c1 40478091 SLFVCTGSGFWZCK-UHFFFAOYSA-N 456.409 1.970 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286107 CPHDADIXOPHIOZ-LJQANCHMSA-N 458.469 1.748 0 40 JDAB CCN(CC)CCN(CCOCCO)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 95444577 HLRNYVHUDDPBAX-UHFFFAOYSA-N 450.001 1.140 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222612918 MGUHHGNHURJUTF-HNNXBMFYSA-N 463.531 1.958 0 40 JDAB O=S(=O)(Cc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224463757 KUGNNCFAQWNBOM-UHFFFAOYSA-N 474.988 1.859 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 408652188 FRVNBLCHQDRACZ-SFHVURJKSA-N 467.478 1.847 0 40 JDAB CC[C@@H](N=c1nn[nH]n1-c1ccccc1)C(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 591101471 NBBGBCNVKVYMIR-FYYLOGMGSA-N 489.628 1.731 0 40 JDAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1=O 614383218 JUSUVYSAUDQKRQ-LJQANCHMSA-N 484.402 1.624 0 40 JDAB CC(=O)NCC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C 643560206 FJXFQDGKIWZZJS-FQEVSTJZSA-N 460.575 1.062 0 40 JDAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CNS(C)(=O)=O)CC2)CN(C)C1=O 643563768 SONFOLHDHYAWGM-GOSISDBHSA-N 465.616 1.797 0 40 JDAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CC(=O)N(C)CC1=O 643567852 ZWQSFUTVGUEVBU-NRFANRHFSA-N 480.565 1.233 0 40 JDAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)cc2)cc1 2192456 GCLWMTNTHPOCGP-OAQYLSRUSA-N 474.395 1.983 0 40 JDAB COc1ccccc1CN(CC(=O)NC[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 4354966 BNCKSFODLLJJSC-HXUWFJFHSA-N 489.594 1.606 0 40 JDAB CC(=O)O[C@@H]1[C@@H](NC(=O)OCc2ccccc2)C[C@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H]1O 5125101 KWQZCDOBVADBLD-KNOXWWKRSA-N 472.494 1.634 0 40 JDAB COc1ccc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 5413823 SQMRLCGZSYLKGO-FCHUYYIVSA-N 494.548 1.065 0 40 JDAB biogenic,in-vitro O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 8684547 YVGHBKYNSXKMFG-HXUWFJFHSA-N 490.969 1.643 0 40 JDAB aggregator C[C@@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccs1 8710535 NMZKTDOFYWWPTB-QGZVFWFLSA-N 494.639 1.895 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9128587 VTNVQRZAIGKKMW-UHFFFAOYSA-N 459.571 1.410 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CCC2 9502835 RJRMTYOWLAFFIC-AWEZNQCLSA-N 479.628 1.579 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NC[C@@H]2CCCO2)ccc1F 9748494 BAOFHKVPARAGNM-SJORKVTESA-N 455.552 1.479 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 9764251 ZZNPHCRNPOAQET-HXUWFJFHSA-N 471.491 1.387 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NC[C@@H]1COc2ccccc2O1 9779777 PVDYYLVFOVAUPG-MRXNPFEDSA-N 487.534 1.725 0 40 JDAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 10213319 NZYZBSLTLCEOAF-CQSZACIVSA-N 497.570 1.435 0 40 JDAB CCc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O 10287926 DMUUGECZGWRTDB-UHFFFAOYSA-N 479.624 1.857 0 40 JDAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1 12468255 DOCMVMCEUAMDBZ-UHFFFAOYSA-N 484.538 1.883 0 40 JDAB O=C(NCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 12534807 VRZFTQZAFBIDHM-UHFFFAOYSA-N 493.557 1.492 0 40 JDAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)[C@H](C(=O)N1CCOCC1)c1ccccc1 13164385 FXFCRSCTGYVHNF-VWLOTQADSA-N 450.583 1.863 0 40 JDAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCCO)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13730582 PWBHYBCJNBDMKJ-NRFANRHFSA-N 477.558 1.062 0 40 JDAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCCC1)CS2 15316219 HCPLTINMCMLTKG-SIKLNZKXSA-N 494.639 1.700 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O 16045291 XVQJJUOHHWNXBR-UHFFFAOYSA-N 461.478 1.454 0 40 JDAB CCCc1nnc(S)n1CC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 18093296 SQWQVAYPWTZOQT-UHFFFAOYSA-N 488.433 1.815 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1 20030886 IWBAFYCQUYVELP-UHFFFAOYSA-N 457.618 1.682 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 21604236 NGQMPPNJXSNNFW-GOEBONIOSA-N 453.513 1.388 0 40 JDAB C[C@@H]1NC(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)=NN(c2ccccc2)C1=O 31545550 USBIJJPINVFQFY-INIZCTEOSA-N 468.945 1.761 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(CNS(=O)(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 48310736 XODAIVYCJNVACI-UHFFFAOYSA-N 486.616 1.001 0 40 JDAB C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)NCc1ccco1 58014459 KSRSFPKXDMNAQW-CQSZACIVSA-N 461.544 1.170 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)NCc3ccccc3)C2)cc1 85420696 YUDYEIKVJQHWID-MJGOQNOKSA-N 459.568 1.917 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(N)(=O)=O)ccc21 100877593 SCBJENOCLMKLLJ-XDOYNYLZSA-N 477.520 1.426 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1 245230196 NCQXYHKCRDLWGY-XGVVWFOMSA-N 479.508 1.878 0 40 JDAB O=C(O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(Cc2cccc(C(=O)O)c2)C3)c1 514290341 XOJVEAPZYZLZDD-FCHUYYIVSA-N 451.523 1.588 0 40 JDAB biogenic,in-vitro C[C@H]1Oc2ccc(C(=O)CS(=O)CC(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)cc2NC1=O 586355343 FVDICBHZBPLSPA-VXGBXAGGSA-N 456.476 1.940 0 40 JDAB CC(C)NC(=O)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1 643582550 JZVAPFAILZDOPU-LEWJYISDSA-N 480.565 1.278 0 40 JDAB O=C(CN1CCC[C@]2(CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)C1)N1CCCC1 2056224068 QHJAREQOIUFPKH-QHCPKHFHSA-N 463.600 1.947 0 40 JDAB COC(=O)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 3875330 MIFGOLAMNLSLGH-SIXWZSSISA-N 467.494 1.029 0 40 JDAB O=C(Nc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12 4259855 DNVSETOACRHEJL-VNTMZGSJSA-N 475.469 1.575 0 40 JDAB biogenic,in-vitro COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6281108 GFRARNFAUFVDGH-QGZVFWFLSA-N 472.527 1.267 0 40 JDAB CCn1nc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O 8806872 IODBHIKOXXPRFO-AWEZNQCLSA-N 472.523 1.851 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1 8918157 QSRWMSVAYUMACX-YJBOKZPZSA-N 485.628 1.223 0 40 JDAB biogenic C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 9256413 MDFSNUKKQJFQTM-JOCHJYFZSA-N 473.507 1.403 0 40 JDAB O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1 9261809 QXGCZQNWYOPEKK-UHFFFAOYSA-N 492.440 1.576 0 40 JDAB CC(C)CCNC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9304394 LMPFFBXOTKMUSU-UHFFFAOYSA-N 467.617 1.761 0 40 JDAB O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NC[C@H](O)c1ccccc1 9304428 IJPWQHNPQRXFKE-RXVVDRJESA-N 477.558 1.583 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 9375927 GQXJLLDXOVLXLF-JOCHJYFZSA-N 470.507 1.513 0 40 JDAB Cn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccccc1 9439662 DBMWHTZRMGPUFR-UHFFFAOYSA-N 462.535 1.948 0 40 JDAB Cn1ccnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9491089 AONWWMHIUDDOLU-UHFFFAOYSA-N 481.600 1.008 0 40 JDAB CCc1nnc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)s1 9502522 ZIDOZBFTKIYECG-UHFFFAOYSA-N 451.530 1.822 0 40 JDAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n12 12371933 WRPMUSKKLWYKDI-MDSFOYPSSA-N 466.515 1.876 0 40 JDAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)cc1 12492058 RVUJYHNLRHFZJU-UHFFFAOYSA-N 470.555 1.431 0 40 JDAB CCCCN(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12921110 NOALDGKYUJNSFS-QMHKHESXSA-N 471.583 1.754 0 40 JDAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCCc1ccccc1F 13731053 HVCODSXMBFTLCV-CYBMUJFWSA-N 456.517 1.668 0 40 JDAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(CC(=O)NC2CC2)CC1 14121992 DQYGUXIMIOYVRK-VWLOTQADSA-N 450.583 1.946 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 14248326 FYGLNKCYLSAGBA-LSDHHAIUSA-N 487.534 1.928 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O 16625923 RUHFBMBZVVNELB-UHFFFAOYSA-N 461.828 1.092 0 40 JDAB Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 20533434 XMGRWSMIJNTZPQ-UHFFFAOYSA-N 476.537 1.341 0 40 JDAB Cc1sc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C 22245227 CYNDWRAZEMTMAJ-UHFFFAOYSA-N 476.580 1.879 0 40 JDAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 23154186 IATHSOXCBPPWIF-LFIBNONCSA-N 463.581 1.418 0 40 JDAB CCOc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 24590178 DTJKOWVMVFBAFN-SFHVURJKSA-N 480.583 1.849 0 40 JDAB C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)NC(=O)CO2 33119122 IVXBKOWBMMIRSG-UGSOOPFHSA-N 485.518 1.294 0 40 JDAB O=C(NC[C@@H](O)CN1C(=O)c2ccccc2C1=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 40150330 HISJXNHBFGENHJ-GOSISDBHSA-N 469.925 1.966 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C[C@H]3COc4ccccc4O3)C2=O)cc1OC 89914293 FTACXRMGSMMVRS-UPCLLVRISA-N 469.494 1.769 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222424009 ZHNPGLKAQQUWBI-INIZCTEOSA-N 461.540 1.653 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222864049 DWFGGTGZHKZXDP-INIZCTEOSA-N 473.551 1.783 0 40 JDAB COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1 222891868 NYEHMDXZWNLUOF-NRFANRHFSA-N 474.535 1.607 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 225193757 XBBGSLLQRYABGF-MRXNPFEDSA-N 463.556 1.633 0 40 JDAB COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(OC)c4)C3)C2=O)cc1 225396182 DBEBPBDHNIRUEN-IRLDBZIGSA-N 479.533 1.040 0 40 JDAB biogenic,in-vitro COCC(C)(C)CCCn1c(C(=O)N2CCCC2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1518664223 PIGPJYKQJNIHCG-UHFFFAOYSA-N 498.632 1.787 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(S(=O)(=O)c1cnn(C)c1)C2 1549167207 MMMCCVDWLLHRNB-FQEVSTJZSA-N 471.583 1.434 0 40 JDAB Cn1cnc(S(=O)(=O)N2CCC3(CC2)O[C@H](C(=O)Nc2ccc(Cl)cc2)Cn2ccnc23)c1 2055794296 BMWWZBHGIHEVCM-KRWDZBQOSA-N 490.973 1.988 0 40 JDAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4409382 LFLLYEPHQYHCNG-VGSWGCGISA-N 455.515 1.844 0 40 JDAB CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(C)C)C(N)=O 6135124 ZDUPPWYQCQVNJD-WSTZPKSXSA-N 474.558 1.471 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NCc1ccc2c(c1)OCO2 8708612 WQLYDQJVSNKEDN-DOTOQJQBSA-N 499.545 1.824 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1nccs1 9382048 URCPEECCJGHVEG-UHFFFAOYSA-N 459.488 1.561 0 40 JDAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 9577596 QILHQSJKFKIKDR-MRXNPFEDSA-N 471.988 1.614 0 40 JDAB CC(C)Cn1c(N)c(C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)c(=O)n(C)c1=O 9588361 YLZUGWCSIOWHGL-UHFFFAOYSA-N 453.495 1.989 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(C)c3C)S(C)(=O)=O)CC2)cc1 10288131 CQLLKKIOYGUSSN-UHFFFAOYSA-N 479.624 1.911 0 40 JDAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 12617221 NUQCCTDOVBQMTG-CARYKQCGSA-N 452.598 1.851 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c(C)cccc4c3=O)CC2)cc1 12772495 POWXYBIKUSJZAB-UHFFFAOYSA-N 468.535 1.441 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2ccc(-c3ccccc3F)o2)c(=O)n1CC(=O)NCCOC 12860216 JORVTDHLXPCZQW-FEQHTUGKSA-N 474.510 1.244 0 40 JDAB Cc1ccc(NC(=O)COC(=O)CCn2c(C)csc2=O)cc1S(=O)(=O)N1CCOCC1 12907752 OPMFTSBGKIXSNF-UHFFFAOYSA-N 483.568 1.120 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)cc1 13063224 METJYMLKYILPBQ-UHFFFAOYSA-N 482.559 1.309 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 13096946 SCRVAEKGONJMFT-FQEVSTJZSA-N 462.553 1.048 0 40 JDAB CC(C)Cn1c(=O)n(C)c(=O)c2c(SCC(=O)N3CCNC3=O)nc(CC(C)(C)C)nc21 13150032 ULCWWEBVCAMDJO-UHFFFAOYSA-N 462.576 1.379 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O 14182957 RJGVSUDDSDRNIV-UHFFFAOYSA-N 464.544 1.209 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c(OC)c1 15722135 UTHQVJCGUVCXDL-UHFFFAOYSA-N 495.448 1.288 0 40 JDAB COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)NCc1ccccc1 20033213 PMCMTPGIHSVZIW-UHFFFAOYSA-N 489.575 1.751 0 40 JDAB COc1cc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccc2)cc(OC)c1 20465815 CLRYXDGSXZPOOK-WZYRSQIMSA-N 459.543 1.489 0 40 JDAB biogenic,in-vitro C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 22796850 QCMRAQHXSSHOKI-RUZDIDTESA-N 485.585 1.203 0 40 JDAB COc1ccc(Cl)cc1NC(=O)CN(C)CCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 24880149 NPCBDRSSTHOXMF-UHFFFAOYSA-N 465.938 1.895 0 40 JDAB O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccc(O)cc2o1 25266515 MUSJNXAZJVHFCW-UHFFFAOYSA-N 458.492 1.776 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N[C@@H](C(N)=O)c3ccccc3)c12 32876569 QVKFEIRLRZAKIL-OXJNMPFZSA-N 467.551 1.933 0 40 JDAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33146455 BZLHARWLCIOKGE-SFHVURJKSA-N 493.607 1.747 0 40 JDAB O=C(Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O)N1CCN(c2ccccc2F)CC1 49421713 GUFCLNIFMOQQER-UHFFFAOYSA-N 474.489 1.703 0 40 JDAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)COc3ccccc3)cc2)[C@H]1CO 72321498 FVSAGFXJAJQFDT-HYBUGGRVSA-N 450.495 1.899 0 40 JDAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225118130 WTCOJIUBHHEGGK-UHFFFAOYSA-N 469.560 1.427 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245225841 SQBVBQXRQDPFLU-TXVWBRJLSA-N 478.454 1.171 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCCc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2 408705449 GDEAXJLVHNHEJI-UHFFFAOYSA-N 464.540 1.990 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1 575426279 QEKFRVNTNSFSCP-CQSZACIVSA-N 472.928 1.756 0 40 JDAB Cc1cc(=O)c(O)c(C2(CC(=O)NCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CCOCC2)o1 1547138761 GLDUZZHBZANDJO-ZWKOTPCHSA-N 497.548 1.016 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC1CC1 2635941 BONIXBBISQNNSJ-AWEZNQCLSA-N 465.391 1.671 0 40 JDAB CN(C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 3347730 DBVOPXNWHSCXQT-KGLIPLIRSA-N 456.615 1.923 0 40 JDAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 9577603 HIPAYUWRVCSMID-KRWDZBQOSA-N 451.570 1.350 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCN1C(=O)c2ccccc2C1=O 9634204 RINRPUWVYHUOKD-LJQANCHMSA-N 474.491 1.558 0 40 JDAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCOCC2)cc1 9642010 ABHKFPGVVIPTCR-OAQYLSRUSA-N 465.510 1.660 0 40 JDAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 10219383 KFFINYZQGKPWKV-UHFFFAOYSA-N 454.508 1.790 0 40 JDAB CCOC(=O)[C@@H]1CCCN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1 10257083 DDAATTQHCHNQOF-QGZVFWFLSA-N 455.511 1.485 0 40 JDAB COc1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C 10873531 GSDKHUOHJBIKTF-YOEHRIQHSA-N 479.555 1.307 0 40 JDAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCCCC1 12798469 DBANWCWWEISDBH-HNNXBMFYSA-N 454.545 1.897 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1 12810623 CFIWSCCSXOJZRZ-UHFFFAOYSA-N 451.888 1.732 0 40 JDAB Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc2c1=O 12880206 AYEGSUZICAXLJV-UHFFFAOYSA-N 484.534 1.242 0 40 JDAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1 13028485 QSCUBGYCUWJJRG-UHFFFAOYSA-N 478.546 1.570 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2cccs2)cc1 13151015 ORPAOOKGFJTJOV-UHFFFAOYSA-N 453.586 1.979 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2 13684994 SCUUBCZJBQVEMD-UHFFFAOYSA-N 468.509 1.359 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1 14171051 HHXBNIBTUCOMRV-UHFFFAOYSA-N 474.608 1.992 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nn(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c(=S)n2c1 14264347 DGBJCPZOLJAXMZ-MRXNPFEDSA-N 489.689 1.998 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C1=O)C2=O 14702897 HNDNRLAVZGCJHU-BSUHOOLGSA-N 463.441 1.264 0 40 JDAB COc1ccc(-c2cc(C(=O)NCc3ccccn3)n[nH]2)cc1S(=O)(=O)N1CCOCC1 15860848 XEODGYSARIVYIJ-UHFFFAOYSA-N 457.512 1.431 0 40 JDAB CCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)[C@@H]1CCS(=O)(=O)C1 15934925 YDBIMJHLOYVWHA-CQSZACIVSA-N 489.641 1.986 0 40 JDAB CC(=O)Nc1nc(SCC(=O)N2C[C@H](C)O[C@H](C)C2)[nH]c(=O)c1NC(=O)c1ccccc1 17246266 RKTVPZSTEFZAOQ-BETUJISGSA-N 459.528 1.709 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 20610847 VRQNZLXFCFAANY-NARGUJOISA-N 482.924 1.535 0 40 JDAB biogenic CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)C1 22528667 OCFLJELMKSAOED-HNNXBMFYSA-N 467.573 1.339 0 40 JDAB Cc1nn(CN2CCN(C/C=C/c3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCOCC1 22797665 IYWYHYUXJPBMDI-RMKNXTFCSA-N 459.616 1.809 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3c[nH]c4ccccc4c3=O)CC2)s1 32928416 NLYDOYSSFLISGA-UHFFFAOYSA-N 474.564 1.161 0 40 JDAB COc1cc(C(=O)NCCn2ncc3c(N4C[C@H](C)O[C@@H](C)C4)ncnc32)cc(OC)c1OC 35590452 JOWUQKNFWBOWCT-GJZGRUSLSA-N 470.530 1.896 0 40 JDAB CS(=O)(=O)N1C[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Oc2ccc(Cl)cc21 38852705 LIGQPADIQIXSGR-OAQYLSRUSA-N 493.969 1.940 0 40 JDAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2cnn(-c3ccccc3)c2)CC1 40039851 JAMCQFILNCHZPX-UHFFFAOYSA-N 461.569 1.396 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 100772632 ZIAIJGKAYMWSLZ-RPUYLAQPSA-N 484.594 1.293 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)cc1 107425872 VNUCRUYLVNNXTM-HLLBOEOZSA-N 451.460 1.230 0 40 JDAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223484589 UEIQXMFLARXDFR-LJQANCHMSA-N 475.567 1.777 0 40 JDAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224033627 UVTSNPUMEWPBQM-GOSISDBHSA-N 476.599 1.861 0 40 JDAB Cc1ccccc1CS(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224463522 ULVUFESGJLDJCJ-UHFFFAOYSA-N 454.570 1.514 0 40 JDAB CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)Oc2ccccc21 224566086 KVIXCEGTCDPJBZ-QFIPXVFZSA-N 459.568 1.752 0 40 JDAB Cc1ccc2c(c1)O[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)CN2S(C)(=O)=O 260924411 HNVIEEACTVZGTF-KUHUBIRLSA-N 452.554 1.803 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(C)cc1 408623407 QMWRYJCOMHOSAJ-UHFFFAOYSA-N 461.584 1.956 0 40 JDAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 575425148 YJOLXSAKHQZBIV-SFHVURJKSA-N 465.553 1.040 0 40 JDAB CN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](C=CCOc3ccccc3C1)C2 958317754 KEFJXYNJDKDPAG-SFTDATJTSA-N 454.571 1.222 0 40 JDAB Cc1cc(OC[C@H](N)C(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)cc1C 2037879724 MNLQXFUWGCSNCZ-FHWLQOOXSA-N 451.564 1.372 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl 974984 GEXVCNHNJLPISQ-GFCCVEGCSA-N 470.313 1.007 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)c1ccc2c(c1)OCO2 9590751 AYYLWAAXLYFSDA-OAQYLSRUSA-N 477.491 1.916 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O 9647060 IQULFNXRSCKNPP-HTAPYJJXSA-N 462.572 1.161 0 40 JDAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2nnc(C3CC3)[nH]2)c1C(=O)OC 11474141 QIAJUKQDMXBWAP-UHFFFAOYSA-N 468.513 1.763 0 40 JDAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)CN3CCN(c4cccc(C)c4C)CC3)C2=O)c1 12635167 AHJQXLWFFWMHGC-VWLOTQADSA-N 465.554 1.932 0 40 JDAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O 12690844 GNRIDEUFAPJBHE-WNSKOXEYSA-N 453.451 1.225 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(-n2cnnn2)c1 12780011 NIRODFHYDBVIHW-MRXNPFEDSA-N 450.521 1.840 0 40 JDAB Cc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12852158 KKJJKHDDWCIUDT-QGZVFWFLSA-N 489.550 1.316 0 40 JDAB CN(CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)C1=NS(=O)(=O)c2ccccc21 12898759 QZXMUTAZEMFOQS-UHFFFAOYSA-N 454.552 1.347 0 40 JDAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 13135880 XCXPNLPYOJCKNH-UHFFFAOYSA-N 456.524 1.893 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)cc1OC 13729951 IYKHMWKFASFVIH-HNNXBMFYSA-N 482.580 1.846 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCS(=O)(=O)C1 14237350 PDEXFMNEBSVBDG-AEFFLSMTSA-N 486.612 1.442 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 14242414 GKYBFGJYZSWDPM-UHFFFAOYSA-N 468.535 1.873 0 40 JDAB CCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)cc2C1=O 14244225 FMFLMLNYJQAGLS-GDBMZVCRSA-N 464.540 1.664 0 40 JDAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCCN2CCOCC2)c2ccco2)cc1 17043087 LPGGNJUZLGOSRE-FQEVSTJZSA-N 463.556 1.058 0 40 JDAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CN1Cc1ccccc1 18013104 PSPNRWPKMCSFJZ-HXUWFJFHSA-N 499.589 1.730 0 40 JDAB CS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 20768736 CGTZMZQCTXMETB-UHFFFAOYSA-N 487.625 1.711 0 40 JDAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 24013427 MBQVTVYNMXWEEB-UHFFFAOYSA-N 486.594 1.064 0 40 JDAB O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc1)N1CCCC1 25607765 AKGIOHJOSDIARH-UHFFFAOYSA-N 476.624 1.866 0 40 JDAB O=C(NCc1ccccc1CN1CCCC1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 31950189 QDEGYBRYFZEILD-UHFFFAOYSA-N 457.552 1.760 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)CC2)cc1 44946017 ANRYCTMQEBKNRK-UHFFFAOYSA-N 498.602 1.280 0 40 JDAB COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@H]1c1ccc(C)cc1 51318425 SMCLCZOXQQUBIP-DEOSSOPVSA-N 476.533 1.690 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1 56936741 UOGNBCOUDJYDEW-QGZVFWFLSA-N 470.551 1.928 0 40 JDAB CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O 224236741 DTSQNGAJEGXMRB-HXUWFJFHSA-N 483.612 1.677 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)c1 226069283 SLZWOOJXPNGPOS-UHFFFAOYSA-N 459.521 1.310 0 40 JDAB O=c1c(-c2ccc3ccccc3n2)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 252694974 SOJCSFAYZGNMEP-MENZVKOBSA-N 451.431 1.187 0 40 JDAB COc1ccc(CCN)cc1CN1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(O)nc1=O)CO2 257268646 MMOOLLDDLCVAJA-REWPJTCUSA-N 458.559 1.206 0 40 JDAB NCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 575420667 DIXPIJRBFZUZQM-SNVBAGLBSA-N 476.212 1.348 0 40 JDAB Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3cccn3)CCO2)ccc1Cl 585285527 LETSONNNDYBIEF-XMMPIXPASA-N 490.004 1.686 0 40 JDAB CN1CC2(CCN(C(=O)C3CCOCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037946845 CTJUYRIRIJFQRB-LEWJYISDSA-N 460.571 1.227 0 40 JDAB COC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CSC 3839185 RJPQIBILVUJYKI-YJBOKZPZSA-N 472.514 1.488 0 40 JDAB biogenic,in-vitro CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)COc4ccccc4)CO[C@H]23)cc1 3842000 XQRSQMIEASAKBQ-SEIRJHJZSA-N 450.499 1.309 0 40 JDAB biogenic,in-vitro COCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6905107 GUFKPEGZIQUTME-SFHVURJKSA-N 487.538 1.572 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)cc1 9126308 YRASOJPCLPSWJI-HSZRJFAPSA-N 486.550 1.422 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9222649 UBRMRGADHCJTRY-SFHVURJKSA-N 493.607 1.277 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 9576583 XRMGIJYSSPWSFF-IBGZPJMESA-N 481.958 1.518 0 40 JDAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9711736 WDXRQOJAQJJXJN-CQSZACIVSA-N 458.496 1.768 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)c(=O)[nH]c1=O 9730358 CZROLGWNCSSFFV-HNNXBMFYSA-N 464.478 1.461 0 40 JDAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9871830 ABICQTLEVFWSOX-BFUOFWGJSA-N 474.366 1.939 0 40 JDAB Cc1cc(C)cc(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 13071112 RSTXOHMZAUKZSA-UHFFFAOYSA-N 487.601 1.918 0 40 JDAB COCCN(C(=O)C[C@@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14511258 QIMYQXNFDLHBAF-SFHVURJKSA-N 464.478 1.448 0 40 JDAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN2CCOCC2)s1 15943679 VSGQDMJBXNZCOC-UHFFFAOYSA-N 459.615 1.822 0 40 JDAB CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1 19961805 IQIRZUYUXABYEG-QHCPKHFHSA-N 481.572 1.866 0 40 JDAB Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(-c4ccc5ccccc5c4)cn23)n(C)c1=O 20312369 KPSUSYCZSDBYIV-UHFFFAOYSA-N 458.522 1.839 0 40 JDAB Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12 20623939 IFDOEZJTULUPTQ-UHFFFAOYSA-N 473.537 1.867 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1C 30325254 YHXHLWSSXCLIFU-UHFFFAOYSA-N 467.569 1.690 0 40 JDAB CN(C)c1nc(N)nc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)n1 32848652 IZJWTXBLOHOZLM-LBPRGKRZSA-N 474.465 1.435 0 40 JDAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1OC 96222907 PNRMMWFLKWZPMF-QYZOEREBSA-N 494.548 1.712 0 40 JDAB biogenic O=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@@H]1C(=O)OCc1cccnc1)[C@@H](C(=O)O)[C@H]2C(=O)OCc1cccnc1 100961350 UKHOJWHYTHWJTO-XGXHKTLJSA-N 466.446 1.713 0 40 JDAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1 222711584 FJQQEFJIUNEQEH-HXUWFJFHSA-N 476.507 1.054 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224424545 MMPRLRCXIUBKLH-UHFFFAOYSA-N 481.596 1.578 0 40 JDAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(N)C(=O)[C@@H]23)ccc1O 245319029 ZBGVOWQPHBZBJO-DGEBXARHSA-N 459.549 1.888 0 40 JDAB O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4)C[C@@H]13)CC[C@@H]2O 253399957 KEFXPTXRCCLPOC-ALJFMCDRSA-N 479.577 1.820 0 40 JDAB NC(=O)C[C@@H](c1cccnc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O 257199246 XMFCRMUCPGWGBS-WDYCEAGBSA-N 462.506 1.529 0 40 JDAB Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)c2cccc(OCCN3CCCC3)c2)[C@@H]1O 257306942 SWQPEXZXRLYNMR-ZJOUEHCJSA-N 465.558 1.768 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(Cc1ccc(CO)o1)C2 1549168729 YUWMKPOYABYEIY-QHCPKHFHSA-N 466.582 1.748 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C[C@@H](C)O1 4177722 VGKHOORPLZDJIR-OKILXGFUSA-N 492.623 1.885 0 40 JDAB CC(C)CN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8718645 OIXCNFGYMMAGON-UHFFFAOYSA-N 461.573 1.382 0 40 JDAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9467506 OBYLBARHKMCLRU-UHFFFAOYSA-N 474.583 1.263 0 40 JDAB O=C(NCc1cccs1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577324 AJHXBZKFIWZAMX-INIZCTEOSA-N 459.496 1.196 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 9586687 NMCMQJIFCDRTOD-UHFFFAOYSA-N 483.568 1.219 0 40 JDAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1 9660592 OUUJTYSIXYEQPR-UHFFFAOYSA-N 460.446 1.983 0 40 JDAB O=C(CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 10109515 CAIKVEAFUZZHBV-HZPDHXFCSA-N 485.609 1.280 0 40 JDAB COc1cc(OC)nc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)n1 11156246 SIOKXGDWQALVLZ-OKILXGFUSA-N 494.526 1.087 0 40 JDAB COCCn1c(N)c(N(CCS(=O)(=O)Oc2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O 12802091 IBQOLOJUOYEOFE-UHFFFAOYSA-N 474.539 1.181 0 40 JDAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 12869982 YRNJGNOEGRMQMA-ZMPRRUGASA-N 468.462 1.676 0 40 JDAB biogenic CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC(C)C)[C@H]1c1ccco1 13115925 AEDSOYQNRBGKFU-SFKKXYGYSA-N 470.503 1.515 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)CC1 13689446 QVESKAXKSWVIKC-QGZVFWFLSA-N 493.607 1.827 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 20611756 BMDTUJQSZRATGT-SYSFZUQMSA-N 482.924 1.453 0 40 JDAB biogenic CCN1CCN(c2nc3ncn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)c3s2)CC1 21886476 ABGQOLZXTZVXBW-UHFFFAOYSA-N 456.528 1.040 0 40 JDAB CCc1ccc(C(=O)N2CCN([C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 23148138 QNRONRFHMPIJDQ-OAQYLSRUSA-N 498.649 1.928 0 40 JDAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 23995536 JRZZCUBTTOITAQ-NRFANRHFSA-N 477.558 1.650 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C[C@@H]3CCS(=O)(=O)C3)n1C)OCO2 24925314 IAGNOPYLENQRER-LBPRGKRZSA-N 466.541 1.454 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1nnc2n1CCCCC2 32841621 MPBSEPZJMUOOPU-UHFFFAOYSA-N 456.366 1.752 0 40 JDAB Cc1cc2n(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)c(=O)c3ccccc3n2n1 32909138 SAFKORBLDFFLAG-UHFFFAOYSA-N 495.561 1.926 0 40 JDAB CN(CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)Cc1nc2ccccc2c(=O)[nH]1 35267929 UADGKGRSEWEFHY-XMMPIXPASA-N 462.510 1.329 0 40 JDAB CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 64502288 CXBGOBGJHGGWIE-GHAMSANTSA-N 456.539 1.641 0 40 JDAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CCOCC2)CC1 67336985 HXOKMLJEGKKYPW-UHFFFAOYSA-N 477.587 1.285 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@H]1C[C@@H]1c1ccco1 69972929 HHDVTOJHEDGAOF-ROUUACIJSA-N 461.540 1.879 0 40 JDAB COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 95115753 XIORALMPLAEYAS-AZXNSQLWSA-N 467.909 1.934 0 40 JDAB COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NCc3c[nH]c4ccccc34)[C@H]3CO[C@@H]2O3)CC1 96533303 OMVWJCQXNOWGSU-LFEPYJTBSA-N 464.566 1.942 0 40 JDAB biogenic,in-vitro CCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)cc1 108832724 RYKLYOGZKVHKGR-CKFHNAJUSA-N 452.504 1.986 0 40 JDAB COC(=O)c1ccc(Cl)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1 224264865 IBEWVZRAVHWRRP-UHFFFAOYSA-N 476.960 1.734 0 40 JDAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(C(N)=O)CC2)C1 408701134 RZDAQXWHVBGWBR-GOSISDBHSA-N 451.589 1.943 0 40 JDAB CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 503939756 WXJIHLODHFIABC-XNTOXWQXSA-N 493.538 1.322 0 40 JDAB biogenic O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc2ccccc2c1)C(Cl)(Cl)Cl 575423305 PCVLRTMKUBAGSC-ZIAGYGMSSA-N 485.798 1.770 0 40 JDAB C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@H]21 656428722 VAKQUSGFOSXZAO-VVDZRIMGSA-N 480.609 1.971 0 40 JDAB C/C(=C/CO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C 1549184512 XBWNIQFQKJRWAM-IYEIDDEXSA-N 470.603 1.025 0 40 JDAB O=C1CN(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2N1 3314765 WEGMDYCLTVQRDN-UHFFFAOYSA-N 487.534 1.169 0 40 JDAB O=C(O)CC1(CC(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc5c(c4)OCO5)CO[C@H]23)CCCC1 5397401 YBZCGZUOBZGPNL-VUEDXXQZSA-N 485.497 1.318 0 40 JDAB biogenic,in-vitro COc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)CC1=O 8906970 AZKZVHBKORUEBZ-KGLIPLIRSA-N 491.595 1.926 0 40 JDAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)n3N)n[nH]2)cc1 9187621 NBBMGWKFFIFZSM-UHFFFAOYSA-N 484.567 1.736 0 40 JDAB O=C(NCc1nnc2ccccn12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9253879 JRDSKPFISIRPEL-UHFFFAOYSA-N 471.539 1.608 0 40 JDAB O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cccc(S(=O)(=O)N2CCOCC2)c1 9494667 ZCLONLOHXCJCHS-UHFFFAOYSA-N 451.508 1.651 0 40 JDAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)no1 9525899 XVQVUIALFSZONW-LLVKDONJSA-N 455.254 1.965 0 40 JDAB CN1C(=O)c2cccc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)c2C1=O 9599589 AHOLEVYFNFNWMW-HNNXBMFYSA-N 457.508 1.964 0 40 JDAB CCCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c2c1nc(CO)n2CCC 10487309 VPTHAGZMNWEMBN-UHFFFAOYSA-N 457.487 1.430 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)n(C)c1 11451953 BTWCSPXPCPULQC-UHFFFAOYSA-N 488.657 1.700 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCCc3nnc4ccccn34)c2c1 11546481 NCSXZNHZGXZNGJ-UHFFFAOYSA-N 468.539 1.986 0 40 JDAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2 12004640 JUIRVTNICHGALC-UHFFFAOYSA-N 454.526 1.832 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(-n3ccnc3)cc1)c(=O)n2Cc1ccccc1 12560027 ZUKKPTTZRUEXIF-UHFFFAOYSA-N 499.531 1.879 0 40 JDAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n(-c2ccccc2)n1 12569632 BEJNWXFNTIJGRH-UHFFFAOYSA-N 497.577 1.897 0 40 JDAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1)N1CCOCC1 12857870 QFYYFVZMOSYNQL-UHFFFAOYSA-N 490.557 1.243 0 40 JDAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(CC(=O)N2CCCC2)CC1 14067782 DJEPYJLLJJRZEG-UHFFFAOYSA-N 459.528 1.324 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)CN1C(=O)N[C@@]3(CCCC[C@@H]3C)C1=O)CC2 18969884 LNIULZYCMWWCFT-IZHWHUGBSA-N 473.526 1.632 0 40 JDAB O=C(CCCNS(=O)(=O)c1cccc2nsnc12)OCC(=O)N1CCc2ccccc21 19077013 AWSDTUBAZHKGQU-UHFFFAOYSA-N 460.537 1.882 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1 20032847 DCVYRRGMUCGAKK-UHFFFAOYSA-N 469.585 1.368 0 40 JDAB CCc1ccc(CCC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1 22539147 KVZQQUFUAYCRJR-UHFFFAOYSA-N 472.611 1.946 0 40 JDAB COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851435 NQNFYRMTYFVYIW-FQEVSTJZSA-N 472.517 1.297 0 40 JDAB CC(C)(C)c1cc(NC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)n([C@H]2CCS(=O)(=O)C2)n1 23073463 HDVXQXQKHKNLIO-RDJZCZTQSA-N 490.561 1.738 0 40 JDAB COc1ccc([C@H](CNC(=O)CN(c2ccccc2C)S(C)(=O)=O)N2CCOCC2)cc1 23864695 LXNZHCIXCWCJOF-QFIPXVFZSA-N 461.584 1.959 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(S(=O)(=O)c3ccccc3)CC1)n2CC 23873104 JHVBXHYSJJVTFY-UHFFFAOYSA-N 474.587 1.213 0 40 JDAB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2CCN1CCOCC1 25664821 ZDYGECWZLXFVRZ-UHFFFAOYSA-N 479.484 1.906 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3Cc3ccccc3)CC2)cc1C(N)=O 25715335 BLZYKHFMHNZHIF-IBGZPJMESA-N 458.584 1.758 0 40 JDAB Cn1c(COC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc(=O)n(C)c1=O 32865373 WNBRFBAAXAMSJO-LJQANCHMSA-N 487.509 1.082 0 40 JDAB C[C@H](c1ccc(Cl)cc1)N(Cc1nc(N)nc(N(C)C)n1)Cc1nc(N)nc(N(C)C)n1 32913490 KENKLZOOBJUZIU-GFCCVEGCSA-N 457.974 1.770 0 40 JDAB CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CC(=O)N4CCOCC4)CC3)c2c1 36357508 WCMRAMOAVRKTLG-JOCHJYFZSA-N 471.558 1.365 0 40 JDAB O=C(CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1)N1CCCCC1 36384474 BRMPYLBUHRQUKR-UHFFFAOYSA-N 483.034 1.895 0 40 JDAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N[C@H](C(=O)N2CCOCC2)c2ccccc2)c1 40149882 JBPCUUKIXGCTSF-IBGZPJMESA-N 476.507 1.138 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1 57414210 GUBCYJNXOWXZPB-FQEVSTJZSA-N 455.559 1.273 0 40 JDAB COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H]12 95473448 RNVDGOCWNVKEGQ-KEYYUXOJSA-N 452.444 1.871 0 40 JDAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 102279302 YHKWYEVNKALBPI-IYVPYFHTSA-N 458.521 1.690 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@@H]3C2=O)cc1 107425376 REXNQECAGLTLRP-RVKKMQEKSA-N 465.487 1.533 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223530847 IEQLKBRTXYBKJN-KRWDZBQOSA-N 475.567 1.777 0 40 JDAB Cc1cn([C@H]2CN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C[C@H](O)C[C@]2(C)O)c(O)nc1=O 257244435 ILHHMQCSVGLBJC-RAJNIJHNSA-N 481.431 1.352 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)[C@H]1c1ccccc1 257248448 JDSSANJLVJUBIA-GNKBHMEESA-N 493.608 1.870 0 40 JDAB CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O 409231652 DTQWODIAXPITSJ-IZZDOVSWSA-N 460.224 1.764 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c(C)c1 575425178 PSZOMNAWVQUGSV-QWRGUYRKSA-N 463.792 1.234 0 40 JDAB CC(=O)N1c2ccccc2[C@]2(O)C[C@@H]3C(=O)N(C(=O)c4ccccc4N(C)C)[C@H](C)C(=O)N3[C@@H]12 1772591617 IBOZTVNDYCXXKZ-ZELQLRTASA-N 462.506 1.305 0 40 JDAB COc1ccc(Cc2c(O)nc(SCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)[nH]c2=O)cc1 2150960 FRVLIGSBHKIJDF-DLBZAZTESA-N 494.573 1.975 0 40 JDAB COC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2255543 VDZRRSLODHAWMN-GFCCVEGCSA-N 455.496 1.995 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c(=O)n(C)c1=O 3360125 JCBLBUDKAHYWDJ-UHFFFAOYSA-N 496.863 1.160 0 40 JDAB CCc1cccc(C)c1NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21 3361531 AOFVWZPFFQGPML-UHFFFAOYSA-N 459.528 1.390 0 40 JDAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CNC3=NS(=O)(=O)c4ccccc43)c2C)no1 3435405 BKSOUAOREPVYLG-UHFFFAOYSA-N 456.480 1.855 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 6282514 IUVQLIOQLQCIKL-UHFFFAOYSA-N 460.508 1.881 0 40 JDAB O=C(CSc1nncs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 8862505 FYWLMBBVYCPZQG-UHFFFAOYSA-N 469.614 1.890 0 40 JDAB CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(C)C)C(=O)O 9007710 ZZHGKGQIPZGFLE-CFYGNJEQSA-N 486.562 1.139 0 40 JDAB biogenic COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 9540018 RLFSJOWYGVTAGI-IBGZPJMESA-N 480.546 1.427 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9637634 AEGDLEPHQOLQGZ-VCHYOVAHSA-N 474.583 1.776 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)c1 9708515 UGERCVWPMCOFDQ-UHFFFAOYSA-N 482.580 1.906 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 9728959 GVXOLIWKZPPYHD-XMMPIXPASA-N 498.561 1.661 0 40 JDAB O=C1O[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc21 9868416 RHQVJDMLGJXPRU-HXUWFJFHSA-N 472.519 1.983 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1OC 11904953 IBIPJNMLYOIFRI-AWEZNQCLSA-N 468.553 1.537 0 40 JDAB COc1cc2c(cc1OC)CN(S(=O)(=O)c1cc(N3C(=O)CCS3(=O)=O)ccc1OC)CC2 11906151 ZIOHACDJNODODB-UHFFFAOYSA-N 496.563 1.526 0 40 JDAB CN1CCN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)CC1 12506892 VWMDQKLEVQVCKG-UHFFFAOYSA-N 472.549 1.230 0 40 JDAB COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 12793297 OZFBTRLRIOKJLJ-UHFFFAOYSA-N 479.942 1.755 0 40 JDAB O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12844881 SQJJXIYXEKZLHM-UHFFFAOYSA-N 463.462 1.484 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 13148790 BEAAEHUTFZECCL-IAGOWNOFSA-N 479.555 1.220 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572119 WYKHSQWFTPPUHP-KGLIPLIRSA-N 478.621 1.572 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1 13636423 UDVMTZNAXNUCPS-NRFANRHFSA-N 469.973 1.818 0 40 JDAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)c2)CC1 14135603 HIVKHRHETDGWNZ-UHFFFAOYSA-N 484.622 1.516 0 40 JDAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1nn(CCO)c(=O)c2ccccc12 16685201 RCOAKSVGMXEYJC-UHFFFAOYSA-N 452.492 1.694 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1ccc(OC)cc1OC 19817861 DDMPJXIGSKOLFS-QZTJIDSGSA-N 462.503 1.184 0 40 JDAB Cc1cc(Cl)ccc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228970 XOYJAVYPUDRGIB-UHFFFAOYSA-N 465.959 1.967 0 40 JDAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 32118835 NJGCQQQYROVQHC-UHFFFAOYSA-N 496.383 1.801 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3F)CC2)c(C)c1 32910271 GLLSZPUOCSREIR-UHFFFAOYSA-N 491.541 1.249 0 40 JDAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3n[nH]c(=O)c4ccccc34)cc2)CC1 32981987 ZORLJDDQARPCIT-UHFFFAOYSA-N 455.540 1.890 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc(N2CCOCC2)cc1 35414065 HVZIUNMNALOVGG-HSZRJFAPSA-N 466.538 1.446 0 40 JDAB COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@H]1c1cccs1 57416041 NHVXGUUVADPVNY-NRFANRHFSA-N 468.535 1.443 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CSCN2C(=O)c2c[nH]c3ccccc23)cc1 58031618 FWDNHIWZHAVSNB-LJQANCHMSA-N 458.565 1.689 0 40 JDAB CC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 72260129 QFQVUFQEZOUYEJ-UHFFFAOYSA-N 451.314 1.447 0 40 JDAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1N1C(=O)CCC1=O 224754720 FXFATJVBWXPOCU-UHFFFAOYSA-N 473.551 1.659 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)cc1OC 226010734 HBFGQTUTGLGCQP-UHFFFAOYSA-N 491.595 1.921 0 40 JDAB Cc1sc2ncnc(NCCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)c2c1C 257250714 JNSSUTDCHBXWLV-CHWSQXEVSA-N 453.532 1.276 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(Cc1cncn1C)CC2 1549167124 LXRWXOYROZRPKX-QFIPXVFZSA-N 451.571 1.918 0 40 JDAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242302 ZYJMQMUGJLWQIZ-VABKMULXSA-N 463.582 1.978 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1cccnc1 2192457 SEFBCGSXMBKAHO-SFHVURJKSA-N 465.775 1.714 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Br)c(C(F)(F)F)nn3C)[C@H]2SC1 2785569 GXHGACBSIKLFMM-SREIQFSDSA-N 469.239 1.574 0 40 JDAB 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)CCC(=O)O 3881480 APGDTXUMTIZLCJ-YBVSRZJMSA-N 460.523 1.973 0 40 JDAB biogenic CCOC(=O)CNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6547101 QRZDXVLPXSNGAQ-IBGZPJMESA-N 497.533 1.597 0 40 JDAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 8986877 DDXIITFMNRVYNC-UHFFFAOYSA-N 466.313 1.657 0 40 JDAB COCCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nnc1-c1ccncc1 9058001 URUSIRYXMFGNKS-UHFFFAOYSA-N 473.559 1.611 0 40 JDAB Cc1nn(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)c(C)c1S(=O)(=O)N1CCOCC1 9415625 BCAWQSHTQRHZMN-UHFFFAOYSA-N 462.511 1.219 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9576036 ZYPIUJUTOWPZGK-UHFFFAOYSA-N 496.524 1.254 0 40 JDAB Cn1c(COC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc(=O)n(C)c1=O 10613941 WNBRFBAAXAMSJO-IBGZPJMESA-N 487.509 1.082 0 40 JDAB CCCNC(=O)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 12581422 DMYWXGMORQQHTL-IBGZPJMESA-N 452.621 1.257 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C(F)(F)F)cc3)CC2)cc1C(N)=O 12785920 RGMFKCDCTNOMNC-UHFFFAOYSA-N 472.489 1.860 0 40 JDAB Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc21 12924101 GCDORNIOFKAOMF-UHFFFAOYSA-N 482.484 1.892 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1 13164821 DCUONBVEWQGKPF-UHFFFAOYSA-N 481.582 1.703 0 40 JDAB COc1ccc(S(=O)(=O)NCCCN2CCc3ccccc32)cc1C(=O)N1CCOCC1 13612777 HLGQLSIAUDXMSR-UHFFFAOYSA-N 459.568 1.899 0 40 JDAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14933466 NSRBOZBXXISWCB-UHFFFAOYSA-N 498.561 1.754 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2nnc3ccccc3c2=O)cc1 16258303 OMNSVAIURVLNAT-UHFFFAOYSA-N 473.511 1.004 0 40 JDAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 17147380 NKDFYOWSKOHCCO-ZVWFUTMXSA-N 480.642 1.854 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20611541 GTSCOLQJGCZSNV-NARGUJOISA-N 496.907 1.317 0 40 JDAB biogenic CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 20676853 ZVGSPQLTHXGWFO-OAQYLSRUSA-N 464.570 1.122 0 40 JDAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(OC)c3)CC2)cc1 20803013 IZNJEDMFPWXMDH-HSZRJFAPSA-N 495.580 1.182 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O 21083859 AAEDYJWRRYRGKD-UHFFFAOYSA-N 477.587 1.760 0 40 JDAB CCN(C(=O)[C@@H](C)Sc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 22405920 ZBTDQHTXMWHBNE-IAGOWNOFSA-N 478.640 1.978 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1OC 24993195 DUPDLBRHQFCTJX-CYBMUJFWSA-N 482.584 1.198 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c3)C2=O)o1 34707299 WJCKCCOYCBSHFH-XGICHPGQSA-N 475.366 1.539 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc2c(c1)OC(F)(F)O2 34854007 JJICNKNKIOXQEO-UHFFFAOYSA-N 497.476 1.724 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(=O)N2CCc3ccccc3[C@H]2C1 36108729 YDXPJJMHLJAVOD-OAQYLSRUSA-N 455.536 1.289 0 40 JDAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3ncccn3)CC2)cc1 57681205 CJQIXYPMXTXDQA-IBGZPJMESA-N 456.576 1.722 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@@H]4CC(=O)N(C5CC5)C4=O)CC3)cc21 71796197 ZDFSPLQDEZSVJK-LJQANCHMSA-N 456.474 1.271 0 40 JDAB CC(=O)NCCCC[C@H](N)C(=O)N(C)CC1(O)CCN(c2ccnc3ccc(C)nc23)CC1 257273796 NIFVBLPQELYZAE-IBGZPJMESA-N 456.591 1.362 0 40 JDAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccnnc2)CCO1)N1CCOCC1 585284805 JHKKGLXYYLYURT-JOCHJYFZSA-N 460.918 1.669 0 40 JDAB Cc1nc2cncc(N3CCN(Cc4cc(=O)n5cc(Br)ccc5n4)CC3)n2n1 1615057011 CUWVYXZJXXVQRP-UHFFFAOYSA-N 455.320 1.525 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12 3366124 QILBIEMHKDQQDW-CYBMUJFWSA-N 460.464 1.698 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C 4167188 MQDDEJKBQKQGQL-UHFFFAOYSA-N 477.539 1.498 0 40 JDAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)[C@@H]1C 9438572 XPZWMJRAJFAMQJ-SPYBWZPUSA-N 456.536 1.944 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCNS(=O)(=O)c3c(C)noc3C)CC2)cc1 12567924 FVRKWKKEEYQMCE-UHFFFAOYSA-N 484.600 1.191 0 40 JDAB COc1cc(C(=O)N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)ccc1OCc1ccccc1 12624623 ATDREEKDCTXGLQ-FQEVSTJZSA-N 472.563 1.993 0 40 JDAB O=C(C[C@H]1Sc2ccccc2NC1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12855398 ZQYQPLIMONHLJK-MRXNPFEDSA-N 467.594 1.888 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O 12902416 UCVRHOROUDAQJY-CQSZACIVSA-N 496.948 1.562 0 40 JDAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)C1=O 13074814 KAMODGYAIVIONA-JOCHJYFZSA-N 459.524 1.827 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3nc(C)c(Cl)c3C)[C@@H]2SC1 13138970 GLWRNZFZGQSOCS-DBWXIBMXSA-N 470.935 1.091 0 40 JDAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O 13163410 ZJAGEKIQBVERJE-GAJHUEQPSA-N 455.536 1.785 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(-n2ccnc2)cc1 20490837 WEVOGBTUIJPMBM-UHFFFAOYSA-N 456.524 1.832 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cnn(C)c1C 22704402 UFEPAHNHWRPNSS-KYSILRCISA-N 468.535 1.467 0 40 JDAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccsc2)CC1 22797589 JKWKMMWCBAQSDK-GOSISDBHSA-N 478.640 1.914 0 40 JDAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc2c(c1)OCO2 22909104 NZDWATSWLHSTQN-UHFFFAOYSA-N 472.567 1.914 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2ccc(C)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23074490 IHANEGOIRUBUTN-UHFFFAOYSA-N 488.570 1.905 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)C1=O 24768155 CNLKTMYUXAEHPJ-VLIAUNLRSA-N 462.553 1.647 0 40 JDAB CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1N1CCOCC1 24987963 QQVADBZTSDDEDL-LLVKDONJSA-N 450.590 1.903 0 40 JDAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc21 26112533 UBXLNURIDZWFHU-HXUWFJFHSA-N 495.579 1.263 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccc(N2CCCC2=O)cc1 30399358 KGZWGLLGTCNCKD-INIZCTEOSA-N 473.551 1.958 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1cccs1 32942918 LAQKCWYPFUAXMQ-UHFFFAOYSA-N 454.526 1.502 0 40 JDAB O=C(COc1cccnc1Br)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 48289354 OKXOUEIBUGHSBN-UHFFFAOYSA-N 456.318 1.883 0 40 JDAB C[C@]1(c2cccc(N3CCOC3=O)c2)NC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C1=O 62620740 XDWXPJQQGSJYDU-RUZDIDTESA-N 495.511 1.898 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(CCOc3ccc(Cl)cc3)CC1)C2=O 96310222 UEYBCIFSONRKKU-UHFFFAOYSA-N 477.993 1.868 0 40 JDAB C[C@@]12N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n3[C@H](c3ccccc3O1)[C@H]2C(N)=O 101406610 NHUKYKGRNVDCFL-KIMBHFKHSA-N 457.458 1.773 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 101921735 YVKIFRYLURJFKP-KBPBESRZSA-N 485.946 1.247 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 107913791 FWEUDIBXLLHASB-BOCITWAFSA-N 475.501 1.483 0 40 JDAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223486096 SJPLKXVHCXPZDW-HXUWFJFHSA-N 489.594 1.820 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225456837 TXFQHEUWCVLUKC-ZDUSSCGKSA-N 494.367 1.757 0 40 JDAB COC(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)c2ccccc2O1 226066048 MOBCHMIMZFMLFB-QGZVFWFLSA-N 468.915 1.936 0 40 JDAB CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O 255968546 DBODJJZRZFZBBD-GRMHRBKCSA-N 451.604 1.156 0 40 JDAB biogenic CN1CCN(c2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H]3C(N)=O)cc2)CC1 257311222 UIMCBLZAVPGUGD-HSZRJFAPSA-N 450.587 1.049 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCCc2ccccc2)cc1 260722532 PPGJURRGFSZSQB-GOSISDBHSA-N 461.584 1.663 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408587782 CFJRXOXVSALHPC-MRXNPFEDSA-N 461.540 1.435 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCCN1CCOCC1 408635738 IATALZQVKNDAPW-UHFFFAOYSA-N 475.611 1.685 0 40 JDAB C[C@@H]1Oc2ccc(C(=O)C[S@](=O)[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)cc2NC1=O 586306336 FAEUGQXTSKJWQP-LZFYFPQISA-N 456.476 1.940 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H](OC(C)=O)[C@H]1OC(C)=O 4974833 YNLSOXOIDFKJRM-GFQSEFKGSA-N 461.258 1.847 0 40 JDAB CSCC[C@H](NC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O 5461710 GYNVPWWPWDILSW-RWMBFGLXSA-N 451.611 1.460 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 8426432 KVJOOKRYMHIXKL-IDQDRXHYSA-N 482.562 1.857 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(=O)OC)[C@@H]1c1cccs1 9019278 LBBHWOPBFYWEFD-JWAFFJSPSA-N 474.585 1.673 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 9168903 SPRNXNCJUHCFFF-NFBGKYEXSA-N 484.538 1.083 0 40 JDAB CC1=NN(CCN2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2[C@@H]1C 9707534 PGZOBRYHBUVBEN-LJQANCHMSA-N 470.622 1.625 0 40 JDAB Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1cccnc1 9716130 VSXKENPQOPKWRX-UHFFFAOYSA-N 473.584 1.959 0 40 JDAB Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nn2)c(C)c1C 11027664 BORPIGRRAGQPGN-UHFFFAOYSA-N 470.555 1.870 0 40 JDAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 11381530 BHFCGJQXFKJZCS-CQSZACIVSA-N 480.616 1.967 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccc(CCNS(C)(=O)=O)cc3)CC2)cc1 12868500 BWVPFRSPYWLHKC-UHFFFAOYSA-N 458.584 1.483 0 40 JDAB Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(Cl)cc2)cc(=O)n(C)c1=O 13607720 JPWARPQMVNFOFQ-FQEVSTJZSA-N 468.941 1.324 0 40 JDAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 14201849 ZOHRALJSZLCOOR-ZDUSSCGKSA-N 461.562 1.087 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)C2=O)cc1OC 14241959 UWJPHVWLHLYKDU-QFIPXVFZSA-N 472.523 1.759 0 40 JDAB CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 19848580 FYPKLJZUFDBZSY-XZDVHOLPSA-N 474.561 1.890 0 40 JDAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(CCCc2ccccc2)CC1 20676753 WYMDONLHTQGBCL-UHFFFAOYSA-N 463.586 1.543 0 40 JDAB NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1 22701191 CXYVMBULFIOKML-IBGZPJMESA-N 455.515 1.095 0 40 JDAB COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(C)CC2)cc1OC 22784912 VQDKGVXWIPNKQB-VGSWGCGISA-N 474.627 1.917 0 40 JDAB COCCN(C(=O)CN1CCN(Cc2cccc3ccccc23)CC1)[C@@H]1CCS(=O)(=O)C1 22915023 HIBYAMIFAZDQRM-JOCHJYFZSA-N 459.612 1.620 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)[C@H]3Cc4ccccc4C(=O)O3)CC2)cc1 28066258 XMCXXXJFEQJITR-LJQANCHMSA-N 457.508 1.293 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)c(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 34896577 LCOOQRWVTFZZRZ-GZWGPKMKSA-N 481.571 1.285 0 40 JDAB CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1 36358612 SFKFWWHNNYRRTM-UZLBHIALSA-N 462.572 1.693 0 40 JDAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36386946 PQLBSMSRTNJYRQ-DEOSSOPVSA-N 469.607 1.798 0 40 JDAB Cc1ccc([C@@H](CN2CCOCC2)NCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 49611706 XSGVZLXBNQCGHO-JTHBVZDNSA-N 475.611 1.767 0 40 JDAB CCOC(=O)C1=C(COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)NC(=O)N[C@@H]1C 97654843 BWWNBZNNRWJUEZ-CRRKTRLDSA-N 478.465 1.993 0 40 JDAB CCC(COC(=O)CCN1C[C@@H]1C)(COC(=O)CCN1C[C@@H]1C)OC(=O)CCN1C[C@H]1C 100362001 OEOQTSUNXODXQL-WNOYYNCISA-N 453.580 1.047 0 40 JDAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1 106049396 WXDBSSKSMZZEJO-KRWDZBQOSA-N 451.010 1.549 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225422285 CFRCRDILCVUHGO-HNNXBMFYSA-N 451.520 1.764 0 40 JDAB CCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2 257288978 PWMGALFEPWXPGG-CYFREDJKSA-N 481.553 1.635 0 40 JDAB CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)sc2c1 257298347 RLHHPJGFYMHVOD-PXNSSMCTSA-N 481.600 1.054 0 40 JDAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)nc21 2327306 GGUBBWGJISJJSH-UHFFFAOYSA-N 484.513 1.486 0 40 JDAB CCOc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cccnc2)cc1 2662946 BLNRTQZMBKROJU-UHFFFAOYSA-N 493.549 1.683 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccs2)cc1C 3027715 NDVUHFPGTMKLDB-SFHVURJKSA-N 467.569 1.235 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C2=O)cc1 3356650 QSRBITZOAJILDU-QHCPKHFHSA-N 486.550 1.885 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1C 3385528 AFLAKQJCOWYUMD-UHFFFAOYSA-N 471.535 1.914 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C[C@@H](C)O1 4177723 VGKHOORPLZDJIR-ZIAGYGMSSA-N 492.623 1.885 0 40 JDAB CCOC(=O)N1CCN(C(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)CC1 6577791 KAKOQGLROPPUMJ-UHFFFAOYSA-N 476.584 1.633 0 40 JDAB aggregator CN1CC(=O)N(CC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)C1=O 8706617 XNQFHNVMLSLBJV-UHFFFAOYSA-N 474.495 1.481 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1CCN(C)C 9060342 HLDXMAMZRLJTSU-UHFFFAOYSA-N 459.348 1.830 0 40 JDAB COCCCNc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCCOC)cc1 9126719 XHOXPOPNUGCPMG-UHFFFAOYSA-N 454.531 1.838 0 40 JDAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccncc1 9494476 ZBVSBDFWGHOGBZ-UHFFFAOYSA-N 472.596 1.985 0 40 JDAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)NC[C@@H]1CCCO1)c(=O)n2Cc1ccccc1 9507298 WOPZYSODNSRNLV-IBGZPJMESA-N 453.543 1.749 0 40 JDAB NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc3c(c2)OCO3)c1N 12467041 IZQPBGNIADSDEP-UHFFFAOYSA-N 471.470 1.655 0 40 JDAB CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)cc(=O)oc2c1C)C(=O)NC(C)C 12890568 ZKZIHEXWGKVZLR-FPTDNZKUSA-N 459.543 1.960 0 40 JDAB biogenic CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@H]2[S@@]1=O 13152096 YAAZDVWYKQUGLX-NCFFWXQSSA-N 481.785 1.705 0 40 JDAB biogenic O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCN1C(=O)c1cccs1 13164076 OBZFADYQMZEURJ-SFHVURJKSA-N 463.581 1.690 0 40 JDAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1 13513645 DLJVROQFNIGOSZ-SFHVURJKSA-N 495.623 1.663 0 40 JDAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565677 WDZHSIMDWFNWBV-OAQYLSRUSA-N 477.569 1.454 0 40 JDAB O=C(CN1CCN(C(=O)Cn2nnc(COc3ccccc3)n2)CC1)Nc1cccc(F)c1 14121937 HJYBADNDXHBLAA-UHFFFAOYSA-N 453.478 1.174 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)c1 14200288 NUPZIEMDORDABL-WZONZLPQSA-N 476.599 1.637 0 40 JDAB CCCCN(C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 14624199 NPCPYJIFBHXJCL-AWEZNQCLSA-N 455.515 1.737 0 40 JDAB Cn1ncc2c(N3CCN(CC(=O)Nc4cc5c(cc4Br)OCCO5)CC3)ncnc21 14856753 WLOAMHCOJXTDNU-UHFFFAOYSA-N 488.346 1.658 0 40 JDAB Cc1ccc(N(Cc2nnc(SCC(=O)NC[C@@H]3CCCO3)n2C)S(C)(=O)=O)cc1 15019666 MXVVTAWVFRSIKK-INIZCTEOSA-N 453.590 1.477 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 15959143 UVLDJCCGURYQSV-HOKASXAUSA-N 462.506 1.108 0 40 JDAB biogenic COc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCOCC2)cc1 19819027 BQPAPKXOBVNRSG-OAQYLSRUSA-N 473.551 1.565 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20030700 SOBYXHOHBYUCJB-UHFFFAOYSA-N 459.977 1.527 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl 20031233 ZCGGKAHUCZMUQA-UHFFFAOYSA-N 490.003 1.713 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)cc1 22809330 CFBAWQIUYORHHE-UHFFFAOYSA-N 473.624 1.420 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 23079905 MWGDTQKGHVURJD-LAUBAEHRSA-N 483.612 1.887 0 40 JDAB CCOC(=O)N1CCC(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)CC1 23702587 ROJVCFVGFGBIEM-HXUWFJFHSA-N 481.347 1.953 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)OCC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1 23845882 AKAHEPTYOAXOLN-QHCPKHFHSA-N 454.435 1.660 0 40 JDAB C[C@@H]1CN(C(=O)C2CCN(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)CC2)C[C@@H](C)O1 32927189 HEUUGABSFSRRGQ-OPYAIIAOSA-N 469.648 1.293 0 40 JDAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 32927560 YTVVCUBJHRJMDQ-UHFFFAOYSA-N 487.503 1.339 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 35363879 MIOWLQZLZJKGOI-PZUGZIAASA-N 463.490 1.334 0 40 JDAB biogenic C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(CC(=O)Nc3ccccc3Cl)CC1)C2=O 35392853 KWFBLQTWGDTPNW-MWTRTKDXSA-N 475.977 1.923 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(OC)ccc2OC)CC(=O)N3)CC1 38828303 CJCGOBNMAJWQOY-OAHLLOKOSA-N 499.524 1.631 0 40 JDAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(Br)cc21 40544864 VDWCUSBEUGQRDH-UHFFFAOYSA-N 482.312 1.207 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN(c3ncccn3)CC2)ccc1C 58137609 CXLCVTDDKNYFMF-GOSISDBHSA-N 460.604 1.965 0 40 JDAB CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC 67286466 WVPAOSYWHLITRK-IBGZPJMESA-N 491.541 1.722 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(N)(=O)=O)ccc21 100876612 NQQVNJGVRPTYEC-VZCXRCSSSA-N 465.509 1.282 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 105380888 CPBSHRHZWWGOEB-YIOKGOHYSA-N 463.490 1.279 0 40 JDAB biogenic C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN(C)[C@H](C)c1ccc(-n2cncn2)cc1 105767185 IHKYZFYUTZQNTO-JKSUJKDBSA-N 454.556 1.885 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCCOc1cccc(OC)c1)c1ccc2c(c1)OCCO2 224162878 MTJKSQSQSIVFEM-UHFFFAOYSA-N 450.513 1.818 0 40 JDAB CS(=O)(=O)c1ccc(OC[C@H]2C[C@@H](NC(=O)c3nc4ccccc4s3)[C@H](O)[C@@H]2O)cc1 225506995 ODIJZSIAAHEHQW-WTMJQUOKSA-N 462.549 1.619 0 40 JDAB biogenic,in-vitro COc1cc(CN2CCC[C@H]3OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]32)ccc1OCCN1CCOCC1 257271103 MWWGOAUQUMNIAV-SAZLYLDSSA-N 491.629 1.415 0 40 JDAB COc1ccccc1-n1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2662240 VVOAXCAXZUOSEE-UHFFFAOYSA-N 473.580 1.901 0 40 JDAB O=C(Cc1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 8721063 NKAZINWSHJGANO-UHFFFAOYSA-N 463.531 1.864 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(N)n(Cc2ccccc2)c1=O 8825452 XYVLFFSFTOVHLL-UHFFFAOYSA-N 499.907 1.436 0 40 JDAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1 8917712 ZHNWWKVVMJLGMQ-HOTGVXAUSA-N 457.593 1.947 0 40 JDAB biogenic C[C@H](OC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)C(=O)Nc1ccc(C(N)=O)cc1 8923633 AOXHUNJULYWFIQ-LBPRGKRZSA-N 453.904 1.775 0 40 JDAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O 9094661 BDLWTAXLSYYBCS-UHFFFAOYSA-N 465.506 1.825 0 40 JDAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 9206126 VLPNXSDFILTMNU-UHFFFAOYSA-N 484.534 1.904 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)c1 9223093 DGGAYGAVZVPFLH-KRWDZBQOSA-N 457.556 1.942 0 40 JDAB CC(C)CN(C(=O)COC(=O)c1nn(C(C)C)c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 9439433 WPSAOCOGPAYNKB-MRXNPFEDSA-N 463.556 1.806 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 10511239 GVWMZVBHHQLDRG-UHFFFAOYSA-N 497.503 1.366 0 40 JDAB O=C(NCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccc(Br)o1 12782916 MYVUPAYBPYVLFN-INIZCTEOSA-N 478.299 1.283 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 12854861 WWMWLQAIMBLCBJ-ZDUSSCGKSA-N 467.569 1.908 0 40 JDAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13128402 VINWXEWTTUFTFF-QGZVFWFLSA-N 471.579 1.915 0 40 JDAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18524986 FRVHTYALYSJJOC-ZDUSSCGKSA-N 476.584 1.307 0 40 JDAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCOCC2)cc1 19556013 XQULFDSPTPFFSH-QFIPXVFZSA-N 476.493 1.722 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)C[C@H](C)O1 32825371 GQNYIYXSUZULBL-KBPBESRZSA-N 455.968 1.048 0 40 JDAB CC(=O)N[C@H](CC(=O)OCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O)c1ccccc1Cl 32929435 MLDASATYQYHATH-XZUZTFNGSA-N 478.933 1.982 0 40 JDAB CC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 34867494 ASIFTNLWJFWIIF-UHFFFAOYSA-N 459.524 1.605 0 40 JDAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)NCCc1cccs1 67239551 CMIOASAWVMDWHS-UHFFFAOYSA-N 486.623 1.768 0 40 JDAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(OC[C@@H](O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 100733265 RKUOQVRNGUJGEX-WDSOQIARSA-N 482.514 1.727 0 40 JDAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 100776562 ODSSGDXDVMWCPA-YVSFHVDLSA-N 484.594 1.293 0 40 JDAB COc1ccc(C)cc1N1C(=O)C[C@H](N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O 101312783 RMBOSSIENYDXAF-AVRDEDQJSA-N 465.506 1.620 0 40 JDAB COc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 106383528 RPHXBVOPPUTUES-JRSUCEMESA-N 454.428 1.157 0 40 JDAB biogenic CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223538871 SOXMQWZFNDGROE-QGZVFWFLSA-N 464.563 1.992 0 40 JDAB NC(=O)NCCC[C@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O 256028197 YGNRMKGLQGEJPU-RBUKOAKNSA-N 455.467 1.538 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)CC3(CC(=O)O)CCCC3)CC2)C[C@@H]1n1cnc2c(N)ncnc21 257232545 GLIGKVVMBBOOQV-AOMKIAJQSA-N 486.573 1.907 0 40 JDAB CC(=O)N[C@@]12CN(CC(=O)N3CC(=O)Nc4ccccc43)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257312751 UPJKOOBDRPVFQY-SACAOSOOSA-N 489.576 1.772 0 40 JDAB O=C(CN1CCCCCC1)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc1 521469606 OBYISLQYGBGUPQ-HXUWFJFHSA-N 471.602 1.620 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c(=O)n(C)c1=O 3456675 STRZRPOADMQXDI-UHFFFAOYSA-N 476.898 1.673 0 40 JDAB NC(=O)c1nsc(C(=O)N(CCCO)[C@@H](C(=O)NCc2ccccc2)c2ccncc2)c1N 6446236 VZIOPWIVZIPJAG-GOSISDBHSA-N 468.539 1.102 0 40 JDAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc21 9519379 XVTZLTYJIRIJFC-UHFFFAOYSA-N 484.578 1.699 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 9546739 IXQNQXNXHNSPPO-MZNJEOGPSA-N 488.610 1.509 0 40 JDAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9833872 GNSAQPHIGCJYGX-PXNSSMCTSA-N 472.567 1.589 0 40 JDAB COCCN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C1=O 12598822 IJOSYZRCFZEDTN-OAHLLOKOSA-N 450.344 1.074 0 40 JDAB C[C@@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 12810667 FKTMTUQGOFAIDH-SJLPKXTDSA-N 486.612 1.029 0 40 JDAB Cc1cccc(N2CCN(C(=O)CN3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)CC2)c1 12823558 ZKRHQUUKWHOKAI-UHFFFAOYSA-N 478.565 1.928 0 40 JDAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 14885956 DDVXYNMLTQQLFN-GOSISDBHSA-N 459.524 1.941 0 40 JDAB Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 17136043 UFVLAFYJBXFASV-UHFFFAOYSA-N 469.563 1.742 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C1=O)CC2 19055334 OGEGKVVXAGRTCH-XMMPIXPASA-N 467.478 1.784 0 40 JDAB Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21 20461057 DPGBFADQFOUHPU-KRWDZBQOSA-N 450.904 1.696 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O 23701594 SNZPQELDGKLWFT-RUZDIDTESA-N 469.586 1.990 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1C 23731585 HUPWCESTKZUJIX-WBMJQRKESA-N 469.491 1.041 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)cc1 24689117 VCRAQQWLHKJDPL-BJRSVTDJSA-N 457.618 1.661 0 40 JDAB O=C1NC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 25747424 BGCWDTZMBXEOCV-UHFFFAOYSA-N 471.377 1.578 0 40 JDAB CC(C)NC(=O)CN1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1 40118589 STHJGNAJLCWTDW-UHFFFAOYSA-N 468.595 1.673 0 40 JDAB CCN(CC)c1ccc(NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1 102675291 PHSJUXAGTWHWCH-BDTNDASRSA-N 480.514 1.830 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 105379203 JJMPDQAERXSDPT-ZADQJZCYSA-N 463.490 1.279 0 40 JDAB biogenic CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 225428672 PWRJLYYVVCHSJN-HNNXBMFYSA-N 463.531 1.958 0 40 JDAB CN(C(=O)CCc1nc2ccccc2s1)[C@H]1CC[C@@](O)(Cn2ccc(O)nc2=O)[C@H](O)C1 257301640 RZFDUAGKFZWEKY-WTBBCNCBSA-N 458.540 1.294 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC 408703952 WTZRMXNLOYICDF-UHFFFAOYSA-N 491.566 1.735 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3I)C(=O)[C@H]12 408975880 ORELDGYNQDOLNM-CUYVQJCZSA-N 497.241 1.557 0 40 JDAB O=S1(=O)C[C@@H](O)[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)C1 575420181 AFBBFDNECXLBCC-IAGOWNOFSA-N 460.371 1.798 0 40 JDAB CCOC(=O)[C@@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)c3cn(C)nc3C(F)F)CCN2C1 585108223 YZIWRCCDRNSIIP-CVEARBPZSA-N 465.501 1.772 0 40 JDAB COc1cc(CN(C)C[C@@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN(C)C 585274234 USPPXBOARHGTQT-DEOSSOPVSA-N 458.607 1.565 0 40 JDAB O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1 1325813 BRHYGSWEPKBNQL-UHFFFAOYSA-N 467.569 1.647 0 40 JDAB O=C(CCCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O)NC[C@@H]1CCCO1 4111121 MQHKDYRPUKXMSS-ROUUACIJSA-N 488.610 1.859 0 40 JDAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1 8868658 OXNWCABILHMKAM-AWEZNQCLSA-N 457.961 1.753 0 40 JDAB O=C(CN(c1ccncc1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 9336576 OMIKCYKJGAPVLL-UHFFFAOYSA-N 454.508 1.855 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 9463900 AXTWLKKPOLXVNX-MRXNPFEDSA-N 496.611 1.274 0 40 JDAB Nc1nnc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)s1 9614658 HPIDBAIOBXBJQG-UHFFFAOYSA-N 459.557 1.547 0 40 JDAB O=C(CCNC(=O)c1ccco1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9633256 DGTWEWFKTWPWSA-UHFFFAOYSA-N 483.930 1.129 0 40 JDAB COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(OC)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713322 OWMDUMMIVIZMKT-UHFFFAOYSA-N 459.462 1.987 0 40 JDAB CCCOc1ccc(CN(CCC)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC 12519842 BQKZGIAZAYCYFC-UHFFFAOYSA-N 457.531 1.670 0 40 JDAB O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 12602654 OAZCGTRYJZXFAA-UHFFFAOYSA-N 450.605 1.523 0 40 JDAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cc1C 12783282 HTQASQGUHDETRT-NQIIRXRSSA-N 496.607 1.421 0 40 JDAB CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)CC1 12848342 HLUGJFAHOXPZBF-HNNXBMFYSA-N 463.431 1.852 0 40 JDAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O 13038983 MKTMZESCPSPCGL-KRWDZBQOSA-N 489.960 1.865 0 40 JDAB CCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OCC)cc2)CC1 13375863 AUGIKQCICYEYMY-OALUTQOASA-N 459.586 1.300 0 40 JDAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 14233667 XPEBAWPNRMLXSB-GDBMZVCRSA-N 452.554 1.652 0 40 JDAB COc1ccc([C@@H]2N(C(=O)CN3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 19860607 NWMRQRBCBJDCBV-HSZRJFAPSA-N 459.568 1.868 0 40 JDAB COCCCNC(=O)CN1CCN(Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)CC1 22931477 ICZKAZLUUNVVCZ-UHFFFAOYSA-N 454.531 1.970 0 40 JDAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2F)CC1 25776893 DRUNLPOMOJQHCS-QFIPXVFZSA-N 458.515 1.483 0 40 JDAB Cc1ccc(CNC(=O)c2nnc(CN3CCN(CC(=O)N4CCCCC4)CC3)s2)cc1 29939538 FCHVPZLQARMNFJ-UHFFFAOYSA-N 456.616 1.907 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NCCC(=O)N3CCCC3)ccc2Cl)C[C@@H](C)O1 32716760 KQINPRTXTARNMK-HUUCEWRRSA-N 457.980 1.880 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2)cc1 36584906 XEKATZAZTWTYBF-MJGOQNOKSA-N 471.579 1.904 0 40 JDAB biogenic C[C@]1(Cn2ccnn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2S1(=O)=O 39614221 PHGXFQIAGFMIHJ-RRPUWOKSSA-N 466.519 1.725 0 40 JDAB CCC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1 58282548 ZARTYOZUNYTZNX-UHFFFAOYSA-N 464.371 1.709 0 40 JDAB Cc1cccc(C)c1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O 224210377 SJBHMZMLOMEABP-UHFFFAOYSA-N 483.612 1.515 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(C(=O)N(C)C)cc1 225664515 JIWIBXDNWHUOGM-UHFFFAOYSA-N 475.567 1.989 0 40 JDAB NCc1ccc(C(=O)N[C@@H]2C[C@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O)cc1 257231430 GGQKSLHIJKFAEB-KIZRIRGWSA-N 473.537 1.362 0 40 JDAB COc1ccc(-c2cc(C(=O)N3CC[C@H](O)[C@@H](N4CCN(C(C)=O)CC4)CC3)nn2C)cc1 257265060 LXDKPRAQHXNRHP-GMAHTHKFSA-N 455.559 1.225 0 40 JDAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CCN2C(C)=O)c1 257333841 YDHWJEFASCDGSC-DEOSSOPVSA-N 481.572 1.739 0 40 JDAB Nc1nc(O)c2nc(SCc3cccc4ccccc34)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 1613889446 HKLWGCLGJDJWAW-PSFFPDNBSA-N 455.496 1.171 0 40 JDAB biogenic CN1C(=O)[C@H]2C[C@]3(O[C@H]1c1nc4ccccc4c(=O)n12)c1ccccc1N1C(=O)C2(CC2)N[C@@H]13 1772591296 RTCAZLZSGMOEKY-KJMJZGGDSA-N 455.474 1.533 0 40 JDAB O=C1C[C@H](Cn2cc(Cn3nc4c(=O)n(-c5ccccc5)ccn4c3=O)nn2)CN1Cc1ccccc1 1889077966 FASXMGUFRLKVQZ-FQEVSTJZSA-N 496.531 1.335 0 40 JDAB COc1ccccc1NC(=O)CCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 2140500 HLPHYGWNSYKHTM-KWXDATOUSA-N 450.488 1.537 0 40 JDAB biogenic O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NCc1ccc(CN2CCOCC2)cc1 8850617 FCIVDQUSPPYVAS-VXLYETTFSA-N 498.649 1.753 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nc1 9126557 SHPNGBDTAVBTMA-INIZCTEOSA-N 469.610 1.644 0 40 JDAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9264919 ZUTOUIYMCPJAQF-UHFFFAOYSA-N 494.577 1.915 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1 9335585 WXCTYZSRXORVKL-QFIPXVFZSA-N 478.571 1.919 0 40 JDAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H]1CCCO1 9531071 JJEKIKXGXBDXQY-RGVPCPSESA-N 451.589 1.571 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600420 QGYTWJWDOFPOHM-KRWDZBQOSA-N 473.885 1.398 0 40 JDAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9633952 RPRBSQCXTIVZOL-KBXCAEBGSA-N 479.580 1.756 0 40 JDAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2c(c1)OCCO2 9634775 PTEVWKXJWNZCPL-AWEZNQCLSA-N 494.497 1.802 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(Br)o1 9670771 LAAYMQYBPAZJLJ-UHFFFAOYSA-N 496.383 1.794 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)N1CCN(c2ncccn2)CC1 10035850 UUHMGZDDMZDMPO-UHFFFAOYSA-N 476.628 1.877 0 40 JDAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccccc1 10934427 MKQLEAMKSGZLSS-UHFFFAOYSA-N 450.488 1.362 0 40 JDAB C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1CCCCC1 12547642 YVSRIGKYYMFFAU-OAHLLOKOSA-N 450.561 1.700 0 40 JDAB COc1cccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)c1 13151034 SXUQHCYBXKUAEA-IBGZPJMESA-N 461.540 1.302 0 40 JDAB CCOC(=O)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 13565528 GEYLXFJJZPSOSY-UHFFFAOYSA-N 458.906 1.876 0 40 JDAB O=C1CSc2ccc(C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)cc2N1 14252910 QXHYHSVSLOYSPY-UHFFFAOYSA-N 461.565 1.823 0 40 JDAB COc1ccc(-n2nnnc2C2(N3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)O)[C@@H]5C3=O)CCCCC2)cc1 15080990 DJVBNMPYSWDCFZ-YTSMVRMISA-N 451.483 1.697 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1CCN1CCOCC1 20590239 HNMASOYLTKKXKY-UHFFFAOYSA-N 470.961 1.800 0 40 JDAB CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(OC)c3)CC2)cc1 20676757 CAZQSMCHTBEPEM-DEOSSOPVSA-N 493.608 1.735 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nnn(OCc3cccc(S(=O)(=O)N(C)C)c3)c2c1 21333856 CACSVZHRQFQXLQ-UHFFFAOYSA-N 467.573 1.341 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 22386318 LPZNSINLUAEOIM-UHFFFAOYSA-N 469.567 1.244 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCN(Cn3nc(Cc4ccccc4)n(C)c3=S)CC2)C[C@@H](C)O1 23153057 AVNBCPDJZFFHCR-QZTJIDSGSA-N 480.660 1.471 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cn2nc3ccccn3c2=O)c1 24973196 WCOMGKSJRGJDMN-UHFFFAOYSA-N 488.570 1.002 0 40 JDAB COc1ccc(-c2nnn(CN3CCN(S(=O)(=O)c4ccc(C(C)=O)cc4)CC3)n2)cc1OC 25666372 VNLVYWKZBNJLIC-UHFFFAOYSA-N 486.554 1.524 0 40 JDAB C[C@H]1CN(C(=O)c2ccccc2NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)C[C@H](C)O1 26546651 LKCDSVBFEPVMDP-OALUTQOASA-N 476.533 1.946 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1 31810695 NUFNJMVDXIIREP-JTQLQIEISA-N 489.323 1.313 0 40 JDAB COc1ccc(CC(=O)N2CCC[C@@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1OC 57730218 DAGQICFWDKYIMC-OAHLLOKOSA-N 459.528 1.494 0 40 JDAB COc1ccc(N2Cc3nn(CC(=O)N4CCN(c5ccccc5F)CC4)c(=O)n3C2=O)cc1 66091304 VRMODPZRQLMBNS-UHFFFAOYSA-N 466.473 1.530 0 40 JDAB COC(=O)c1ccc(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)cc1 100432069 BUQOPWHNKSCMEU-JJBARKDQSA-N 481.549 1.712 0 40 JDAB O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 217630874 UEKYUIWOLDXTBV-MDVGQMFQSA-N 457.533 1.779 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccccc1F 224736363 MWWIQMXHYPNFFL-UHFFFAOYSA-N 464.563 1.587 0 40 JDAB O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cn2nc3ccccc3n2)CCO1)N1CCOCC1 585285703 SEZJUDWRLQWAOY-VWLOTQADSA-N 497.527 1.496 0 40 JDAB Cn1c(=O)c2ncn(CC(=O)Nc3ccc(-c4cc5ccccc5oc4=O)cc3)c2n(C)c1=O 679633 PGWCGDCWXNUEJZ-UHFFFAOYSA-N 457.446 1.846 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O)[C@@H]1CCS(=O)(=O)C1 2635454 WKFQCNSXNCXPNY-KZULUSFZSA-N 472.361 1.252 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC[C@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)cn1 2809317 CKNKELGNIARHNB-HNNXBMFYSA-N 463.527 1.765 0 40 JDAB NC(=O)CSc1nc2cc3c(cc2c(=O)n1CCC(=O)NCc1ccc2c(c1)OCO2)OCO3 2975580 HVGRRTOTISBLEC-UHFFFAOYSA-N 484.490 1.138 0 40 JDAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@H]4CCS(=O)(=O)C4)nnc23)c1 9120787 QXKQCNLCLRRKST-HNNXBMFYSA-N 483.575 1.737 0 40 JDAB O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc2c(c1)OCO2 9295615 IEGASZMCGAFBRT-UHFFFAOYSA-N 460.516 1.004 0 40 JDAB Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 9424193 SKTUCCNYAVYMQM-UHFFFAOYSA-N 465.341 1.491 0 40 JDAB CCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9468486 ZXBQKKCXZDLHQU-UHFFFAOYSA-N 491.577 1.890 0 40 JDAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9477294 KCGFLJZUXMFYSN-CPJSRVTESA-N 481.574 1.986 0 40 JDAB COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)c(C)n23)n(C)c1=O 9829501 TUBFVDSUWWDIGL-UHFFFAOYSA-N 460.288 1.691 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2C(=O)c2ccc(Cl)cc2)cc1OC 12080701 PRTLDSRJSQLLML-HXUWFJFHSA-N 475.929 1.631 0 40 JDAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(C(=O)c2ccccc2)CC1 13117923 YZPAFELHSPSRJA-UHFFFAOYSA-N 459.524 1.111 0 40 JDAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2=O)cc1 13144275 HAJKWPWUTBHKFW-QFIPXVFZSA-N 458.540 1.959 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)C2=O 13930238 OIHACWNUPCNTSF-QVKFZJNVSA-N 464.544 1.147 0 40 JDAB Cc1cc(=O)oc(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 16313918 RNEIMBXMMAOAPO-UHFFFAOYSA-N 468.915 1.600 0 40 JDAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCCN2CCOCC2)c2ccco2)cc1 17043092 LPGGNJUZLGOSRE-HXUWFJFHSA-N 463.556 1.058 0 40 JDAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1S(=O)(=O)N1CCCCC1 22518182 FDTYVUFBOBVYCI-MRXNPFEDSA-N 488.632 1.327 0 40 JDAB COc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2=O)cc1OC 24515735 YXKSJCOVSUQACO-KRWDZBQOSA-N 495.504 1.620 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CC2)cc1 31520757 FHDGNVFVVKSSAU-FQEVSTJZSA-N 491.635 1.929 0 40 JDAB C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1 32830498 LPVGITDEWWHTLY-INIZCTEOSA-N 489.536 1.125 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCCCn2c(=O)[nH]c3ccccc32)[C@@H](C)O)cc1C 32911025 HKKMTJZNJQTHOX-OXQOHEQNSA-N 461.540 1.608 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(Cc2ccccc2F)C2CC2)CC1 36389580 TUXOEPNXRCPRIC-UHFFFAOYSA-N 450.536 1.928 0 40 JDAB O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 44019928 JXIKYYSIYCILNG-NUABRCLCSA-N 472.277 1.715 0 40 JDAB in-vitro O=C(NCc1ccccc1)c1ccc2nn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)n2c1 48986109 ZRGFFTJMWOLNPY-UHFFFAOYSA-N 488.523 1.914 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCC(O)CC1)OCCO3 57595249 QXYQIDIMGSDEAX-OAQYLSRUSA-N 452.515 1.947 0 40 JDAB O=C(CN1CCOCC1)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)CC1 69925805 MJHPAXDYSHGKTK-QFIPXVFZSA-N 480.565 1.153 0 40 JDAB COc1ccc([C@H]2CN(CC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)CCN2C(C)=O)cc1 257233978 GROQFWGRNHITKN-JOCHJYFZSA-N 451.527 1.730 0 40 JDAB Cc1c(C)[n+]([O-])c([C@@H](c2cc3ccccc3nc2N(C)C)C2C(=O)N(C)C(=O)N(C)C2=O)n1C 524732391 YBKGWWXTPFWRHT-SFHVURJKSA-N 464.526 1.688 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1 575423851 RVVVYFFGYXBDAE-OAHLLOKOSA-N 454.526 1.422 0 40 JDAB COc1ccc(CN2C[C@@]3(CCN(C(=O)c4ncn(C)n4)C3)Oc3ccccc3S2(=O)=O)cc1 585091867 WNHPOPUFUOVFNJ-QHCPKHFHSA-N 483.550 1.692 0 40 JDAB CC[C@H](N=c1nn[nH]n1-c1ccccc1)C(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 591101473 NBBGBCNVKVYMIR-GMAHTHKFSA-N 489.628 1.731 0 40 JDAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1 3405677 POMDSBOTTXFNSC-UHFFFAOYSA-N 450.488 1.647 0 40 JDAB O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9438666 GNAXPUCWSPWJDB-UHFFFAOYSA-N 492.941 1.893 0 40 JDAB COc1ccc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 9882366 MFOOLJBHUJREAV-IFXJQAMLSA-N 455.558 1.109 0 40 JDAB Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 9883576 HQLLLGJINVFILY-UHFFFAOYSA-N 480.568 1.388 0 40 JDAB CCc1cccc(OC[C@@H](O)Cn2c(-n3nc(C)cc3C)nc3c2c(=O)n(C)c(=O)n3C)c1 10274051 GGDGEUOSYOUMQY-KRWDZBQOSA-N 452.515 1.239 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)cc1 10288558 JVFSPVWRJODEEM-UHFFFAOYSA-N 487.550 1.572 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080698 CGBKGLPIYJIXDN-IBGZPJMESA-N 481.958 1.171 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(N4CCCC4=O)c3)c2)CC1 12679509 IHICYAVNNDCXCP-UHFFFAOYSA-N 470.551 1.919 0 40 JDAB COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 12685995 QHOTVZYBMJTZOW-UHFFFAOYSA-N 497.595 1.284 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)NCc1ccc(F)cc1 12730442 MRVJIXLDHKRMBV-UHFFFAOYSA-N 470.473 1.436 0 40 JDAB CN(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13117340 KMDINHWPVVPSMU-XXBNENTESA-N 455.536 1.322 0 40 JDAB Cc1ccnn1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 13164131 BXJGCKZKBDZDHA-GOSISDBHSA-N 474.564 1.898 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3)NC(C)=O)CC2)cc1 13565582 UTZIJWROTPAFRT-HSZRJFAPSA-N 486.594 1.662 0 40 JDAB CC1(C)O[C@@H]2CO[C@]3(COS(=O)(=O)N4CCN(c5ccccc5)CC4)OC(C)(C)O[C@@H]3[C@@H]2O1 18173121 ZEXXUWJZHBBSKF-JPAWQOSXSA-N 484.571 1.468 0 40 JDAB CC(CO)(CO)/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 20611339 HAWGRLFVADEMKL-AXSVAFJXSA-N 491.625 1.513 0 40 JDAB biogenic CCCN(Cc1nn2c(=O)cc(C)nc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 25074241 UAPOJCGFTKQVMQ-UHFFFAOYSA-N 453.528 1.357 0 40 JDAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN([C@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)O 36359849 ZMIIHOQGDXFGFR-BTYIYWSLSA-N 479.555 1.055 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1 57851540 PUJPBDIHOQBSDZ-SFHVURJKSA-N 476.574 1.996 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c3s2)C1 67226329 GLTWBPYBRRYQAH-CQSZACIVSA-N 498.565 1.615 0 40 JDAB CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 72260200 VIFPIRKISSGQRI-UHFFFAOYSA-N 462.913 1.713 0 40 JDAB CN(C)CC[C@](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(c1ccccc1)c1ccccc1Cl 77286009 OMHMHPGOIYNCEV-UQGPTIMOSA-N 465.930 1.444 0 40 JDAB in-vitro COc1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@H]3C2=O)c1 79486124 YVAISEJIQGBIRF-NUJGCVRESA-N 454.460 1.887 0 40 JDAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224575849 GUWCRUYWMIQTPT-LJQANCHMSA-N 473.551 1.783 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)s1 224699036 RPVUEDLZQJUGRQ-UHFFFAOYSA-N 460.559 1.525 0 40 JDAB COc1ccccc1N1CCN(C(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 408704958 WEDGKEIRZWKOGV-KRWDZBQOSA-N 475.567 1.970 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c(OC)c1 575424518 ATVXWKJNUNCIEY-HNNXBMFYSA-N 454.526 1.422 0 40 JDAB C[C@H]1COCCCCC2(CCN(C(=O)Cn3nc4ccccc4n3)CC2)C(=O)N[C@@H](C)C(=O)N1 643564202 WPLJRARLMORKFY-ROUUACIJSA-N 470.574 1.250 0 40 JDAB CC(C)C[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O 2037879590 GFAUFAZLLXNLKU-BJJXKVORSA-N 470.954 1.045 0 40 JDAB Cc1nn(C)cc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc2cccc1c2 2037972643 OKKQDVNYHQXDCC-MOUTVQLLSA-N 463.575 1.148 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)c1ccccc1F 1864948 REJIPJFGHGZNMH-GOSISDBHSA-N 452.320 1.457 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 8883053 OGAXYZORSSUOQQ-UHFFFAOYSA-N 496.524 1.254 0 40 JDAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccc(F)cc4)ccc3N3CCOC[C@@H]32)C1=O 9123406 UFNKLWKHEKAODU-LJQANCHMSA-N 466.469 1.876 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 9255120 NFZWLCFSYXCVBE-GOSISDBHSA-N 479.580 1.821 0 40 JDAB CCN(CC(=O)NCc1cccs1)CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9256776 ZSQDDCAGGKLAQK-UHFFFAOYSA-N 480.612 1.346 0 40 JDAB COC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1 9304609 PMHIFUJCSYNRJF-AWEZNQCLSA-N 452.558 1.504 0 40 JDAB O=C(Cn1c(=O)n(CCC(=O)N2CCCCC2)c(=O)c2sccc21)NCCc1ccccc1 9410278 QTFVFKKIJPITMR-UHFFFAOYSA-N 468.579 1.986 0 40 JDAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)c2ccco2)CC1 9438831 NLGDQKAOVMWYEK-INIZCTEOSA-N 476.580 1.424 0 40 JDAB O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9783054 JTDJOPFCRVQESS-UHFFFAOYSA-N 474.608 1.834 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 9806528 YCDIGEFUMHYCTL-QGZVFWFLSA-N 465.959 1.934 0 40 JDAB CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 12397270 FFKUUPQWBPVNFF-UHFFFAOYSA-N 450.605 1.487 0 40 JDAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12677776 NHQCHPFXUATKFY-UHFFFAOYSA-N 469.523 1.575 0 40 JDAB C[C@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 12810692 FKTMTUQGOFAIDH-WMZOPIPTSA-N 486.612 1.029 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n(C)c1=O 13164625 ROKHOTJZZCUGCM-UHFFFAOYSA-N 490.532 1.458 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 14245951 QPBNPXWURMNAIJ-HNNXBMFYSA-N 484.575 1.197 0 40 JDAB O=C(CSc1nnnn1C1CC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 15050636 WCRVJEJJMFXLGT-UHFFFAOYSA-N 476.506 1.652 0 40 JDAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19078704 ALIUSGJFLREUIH-UHFFFAOYSA-N 455.525 1.419 0 40 JDAB COc1cc(CC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)ccc1C 22282910 WKUJGQQBTRXMMH-UHFFFAOYSA-N 474.583 1.311 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCNC(=O)c1ccco1 22901830 XZQZFXPMRDJIOD-HNNXBMFYSA-N 451.530 1.133 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23624143 CVUVSRNQTBSUAK-UHFFFAOYSA-N 472.571 1.045 0 40 JDAB NC(=O)N[C@@H](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1Cl 25836680 PVICQJQLSBVRJZ-INIZCTEOSA-N 487.003 1.838 0 40 JDAB CN(CC(=O)NCc1ccco1)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 32988625 TWDTZJFVCONMJX-UHFFFAOYSA-N 458.334 1.681 0 40 JDAB O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ncccn2)CC1 33325410 VUGLUXIHWAJBAU-HNNXBMFYSA-N 458.569 1.724 0 40 JDAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21 35828147 KEECINBCUAKNDE-BYXWFHEMSA-N 455.898 1.440 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1CCc1ccccc1)OCCO3 57640528 IRHFPQQGOLNKAN-UHFFFAOYSA-N 476.537 1.913 0 40 JDAB COc1ccc(Cn2nnnc2CN(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 57642785 WDDRLVVWHKVVAZ-UHFFFAOYSA-N 478.509 1.685 0 40 JDAB COc1cccc(CN(C[C@H]2CCCO2)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 58015203 ITXYEISSANENDI-IEBWSBKVSA-N 463.556 1.368 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689605 SITJXVMGCGQYRX-QFIPXVFZSA-N 499.612 1.672 0 40 JDAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 104912605 LBQGFSKAEUWJPY-FHCKRJPBSA-N 463.332 1.234 0 40 JDAB O=C(O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1 207081999 JKTMZICCPXRFGQ-PXTPFGJHSA-N 493.557 1.403 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)s1 222810711 DGNSRIAENDUYRO-UHFFFAOYSA-N 495.402 1.970 0 40 JDAB CCn1c(=O)sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc21 224273409 HZUVRXQODKFAFC-UHFFFAOYSA-N 485.609 1.691 0 40 JDAB COc1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 224429749 QNYUSFZNBXQEJH-ONNFQVAWSA-N 476.551 1.933 0 40 JDAB CN1CCN(S(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)CC1 225273181 OZYFCXAOXFCYPD-MRXNPFEDSA-N 465.959 1.846 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 225421258 ZQIINHHDQOQELM-UHFFFAOYSA-N 467.569 1.982 0 40 JDAB CN1CC[C@@H](C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)C1 585284661 HVUQXQDTSOEZDC-WZONZLPQSA-N 465.978 1.517 0 40 JDAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O 2636702 SUAMSLKUNOXZLF-SFHVURJKSA-N 481.328 1.502 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1 9588416 CLPYOMQNRUKPLT-UHFFFAOYSA-N 497.913 1.867 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2ccccc2c1 9669622 UGOCJMADCJJKJU-UHFFFAOYSA-N 495.557 1.874 0 40 JDAB Nn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc2c1=O 11519288 VWMOAIAMVOJLTL-UHFFFAOYSA-N 459.553 1.626 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)CC1 11904055 QUCUBQXKVSKERN-MRXNPFEDSA-N 479.580 1.519 0 40 JDAB CCOC(=O)C[C@@H]1NCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1=O 12436726 OCFOHZUFMPCGLJ-AWEZNQCLSA-N 450.879 1.300 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1OC 12696409 JYVOHBVQMTWZOU-UHFFFAOYSA-N 457.512 1.431 0 40 JDAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)CC1 12766692 CGOZQMOYIPPQCH-HXUWFJFHSA-N 497.614 1.646 0 40 JDAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 12887394 ODSSGDXDVMWCPA-BACDZXNISA-N 484.594 1.293 0 40 JDAB biogenic CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NC[C@H]2CCCO2)c(=O)c2cc3c(cc21)OCO3 13608530 CVVIWPGONAJRLJ-PBHICJAKSA-N 475.567 1.897 0 40 JDAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)c1 14095159 FROBIVBIHOVJPD-WAIKUNEKSA-N 490.582 1.223 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N3CCCCC3)cc1)C2=O 14240139 MPIVVLLNSLQOQY-SBUREZEXSA-N 476.599 1.978 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 14245144 AZFBLJBESOCZQR-GOSISDBHSA-N 466.531 1.733 0 40 JDAB NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14737055 MSTVNWDNZUGAPF-UHFFFAOYSA-N 453.904 1.477 0 40 JDAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959918 ARFUMZSKJWYODQ-NZQNYPKQSA-N 452.898 1.179 0 40 JDAB biogenic CCCCCN(C(=O)CSc1n[nH]c(=O)n1CCC)c1c(N)n(CCCC)c(=O)[nH]c1=O 21126082 JKFHJRQFTGERDJ-UHFFFAOYSA-N 467.596 1.529 0 40 JDAB CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(-c2nnnn2C2CC2)cc1)N1C(=O)c2ccccc2C1=O 22989660 OVAVPYAJHKBNNV-IBGZPJMESA-N 494.533 1.713 0 40 JDAB O=C(CNc1ccccn1)Nn1cnc2ccc(S(=O)(=O)Nc3ccccn3)cc2c1=O 31872156 IZZTWPHOAWZWRR-UHFFFAOYSA-N 451.468 1.170 0 40 JDAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]([C@H]4NC(=O)NC4=O)C3)cc2)cc1 40158543 JJIVQQBMXCNLTH-OXQOHEQNSA-N 486.550 1.946 0 40 JDAB CCCCN(C(=O)CNC1(c2noc(C)n2)CCCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O 58011426 ZNGXASOXQPJRJC-UHFFFAOYSA-N 461.567 1.803 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204813 BWCNZKDDAKBBGQ-HXUWFJFHSA-N 473.549 1.413 0 40 JDAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 96544322 IIBZQSWCYFQILZ-JXCQQFQQSA-N 496.592 1.066 0 40 JDAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222890853 RILOKNXEUZCGHH-GOSISDBHSA-N 461.584 1.975 0 40 JDAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224334363 OEPCBEZGOJULKX-UHFFFAOYSA-N 473.477 1.723 0 40 JDAB O=C(NCCN1CCS(=O)(=O)CC1)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 516597275 SEKFLXLWLBLZBR-IBGZPJMESA-N 453.564 1.457 0 40 JDAB CN1CCC(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)CC1 2037946883 OCKLUAGATRUVNE-FCHUYYIVSA-N 473.614 1.142 0 40 JDAB 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CC(C)C[C@H](CNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C)N1CCOCC1 45898459 VPJQAGPINPPROB-XLIONFOSSA-N 450.605 1.613 0 40 JDAB CCCc1cccc(OCCNC)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 2037879915 XHRVNHAHPUWBJE-PMACEKPBSA-N 471.554 1.140 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 8407210 UHBLUWDZNCQCFQ-ZMUHTPIZSA-N 451.504 1.820 0 40 JDAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 8708547 ZQKPLZVQDOGFHJ-GOSISDBHSA-N 463.629 1.708 0 40 JDAB COc1ccc(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 9277906 HULFYOKHFRKZTG-UHFFFAOYSA-N 457.512 1.653 0 40 JDAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(OC)c4OC)nc32)c(OC)c1 9296902 NRRIXDASYLMLDG-UHFFFAOYSA-N 451.439 1.909 0 40 JDAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9373116 XZOKZKNNVWPDLX-UHFFFAOYSA-N 478.498 1.991 0 40 JDAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCN(C)C 9547856 XDFGXKITMJUIPF-GTPINHCMSA-N 456.584 1.093 0 40 JDAB 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Cn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nnc1[C@H]1COc2ccccc2O1 3414028 HYLRERXQWSPWBS-HXOBKFHXSA-N 494.533 1.918 0 40 JDAB NC(=O)[C@@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9217501 CKKFRMYLTJBHRQ-NRFANRHFSA-N 474.558 1.817 0 40 JDAB COCCCn1c(C)cc(C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c1C 9284259 IHAZSEAUGYFGIG-UHFFFAOYSA-N 461.540 1.996 0 40 JDAB Cn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c2ccccc2c1=O 9631843 PHESHZPYAMTZPP-UHFFFAOYSA-N 497.577 1.807 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9665898 NVKLYORXNBOPSM-XMMPIXPASA-N 498.561 1.348 0 40 JDAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC 12540788 ATFIIOIPYJGZHP-UHFFFAOYSA-N 493.538 1.174 0 40 JDAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 12563473 COOWGPNMUDZAGZ-FQEVSTJZSA-N 461.526 1.990 0 40 JDAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCCN(S(C)(=O)=O)CC1 12590837 CJCVUCBXESOJBC-HNNXBMFYSA-N 478.537 1.836 0 40 JDAB 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CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3[nH]c2=O)NC(=O)N[C@@H]1c1ccco1 24045449 WEKPXJWCJXYIPH-HXUWFJFHSA-N 466.450 1.863 0 40 JDAB C[C@H]1CN(CC2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C[C@@H](C)O1 58393970 UODLUPLAZORZIV-KDURUIRLSA-N 465.616 1.669 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 95115754 IIMWOQANWNZMRW-XHOYROJHSA-N 467.909 1.934 0 40 JDAB CCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1 100625606 RPXZHUIKWTZWFT-HXUWFJFHSA-N 459.524 1.456 0 40 JDAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN1CCN(CN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 101164695 MQVRZXDPYJJZJZ-XSLAGTTESA-N 481.380 1.554 0 40 JDAB COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1 225385896 QQHHWLYSTMWCSK-UHFFFAOYSA-N 452.565 1.440 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504280068 SDSRPISTNZQPIO-LOJFUVEFSA-N 476.489 1.054 0 40 JDAB biogenic CC(C)(C)CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3ccccc3C(=O)N2)CC[C@@H]1O 514287532 IWLRPBAFCKBPDI-JBISBCIJSA-N 459.587 1.713 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 575423974 IOMRKKLSEJPTQW-KRWDZBQOSA-N 481.552 1.371 0 40 JDAB O=C1CN(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c2ccccc2N1 2658579 ILWWQKQFYDESQF-UHFFFAOYSA-N 469.475 1.900 0 40 JDAB O=C(OCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3628297 LQAGMNBMPVHXRE-UHFFFAOYSA-N 477.564 1.757 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(N(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4830657 WXAXEFOUFFNUKL-YFNVTMOMSA-N 483.539 1.928 0 40 JDAB CC(=O)O[C@@H]1CO[C@@H](n2cnc3c(N4CCCCC4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4994286 CSRZDUUFZHUYDK-QTQZEZTPSA-N 461.475 1.141 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6238795 CYBIPVYIUWHOBS-UHFFFAOYSA-N 488.518 1.659 0 40 JDAB Cc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4F)CC3)CC2=O)cc1 8611247 RZXCBISMSHROQE-IBGZPJMESA-N 488.585 1.755 0 40 JDAB COc1ccc(C(=O)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1 8775404 JKGNSBDLWSMKPG-UHFFFAOYSA-N 488.548 1.453 0 40 JDAB O=C(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9222871 QQWFLNRRHAIMNR-UHFFFAOYSA-N 460.508 1.766 0 40 JDAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc2c(c1)OCO2 9410703 IAAZTNCFDZOZOQ-UHFFFAOYSA-N 491.541 1.778 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)c(C)c1 9577911 LPRIAMOMHFQXDO-FQEVSTJZSA-N 479.530 1.312 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1 9633792 RWMDJVOQTQGAJF-UHFFFAOYSA-N 468.532 1.015 0 40 JDAB CSc1cccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)c1 10265253 UBQHKWMUMYNDKP-UONOGXRCSA-N 477.564 1.979 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1 12810851 CPUSQTZUVUHBJK-RLFYNMQTSA-N 464.540 1.275 0 40 JDAB O=C(O)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 13029941 VCRHQMQUZDQDOV-VIFPVBQESA-N 491.179 1.474 0 40 JDAB COC(=O)c1ccc2c(=O)[nH]c(CSC3=N[C@@H]4CS(=O)(=O)C[C@H]4N3c3ccccc3)nc2c1 13592813 NYRBLRSTTZHBCL-QZTJIDSGSA-N 484.559 1.985 0 40 JDAB COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1 16291338 FZVOGCYUVZLUOX-UHFFFAOYSA-N 464.496 1.836 0 40 JDAB CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCC(N)=O 16688333 PYVYVQQLTJRGJH-UHFFFAOYSA-N 486.388 1.692 0 40 JDAB CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 20676837 MTGPZLIUWYCTSR-QHCPKHFHSA-N 481.572 1.866 0 40 JDAB C[C@@H](NC(=O)COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br)C1CC1 21625955 WKNDWRBRQZAFAA-MLGOLLRUSA-N 489.388 1.440 0 40 JDAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 22012328 GNROMAGRSKBJDG-UHFFFAOYSA-N 470.507 1.401 0 40 JDAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 22229991 COBCQQZDDMDYRR-QGZVFWFLSA-N 453.542 1.443 0 40 JDAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 22798873 ISODOTFZZBTHDW-QGZVFWFLSA-N 490.548 1.285 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(Cl)cc2Cl)C1 31807058 XQYZYKMFMKAEIE-ZDUSSCGKSA-N 489.381 1.438 0 40 JDAB CCCCCn1nc(C(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 32776076 YWDMJDOYYRCOSV-JKSUJKDBSA-N 463.556 1.778 0 40 JDAB COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(N(C)C)cc3)N2C)CC1 35442543 AEKPXZIVOPONEU-ARNLJNQMSA-N 499.656 1.318 0 40 JDAB biogenic,in-vitro C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)O 35806146 PMBTXCFVSKWSHR-FNSONXBASA-N 491.581 1.525 0 40 JDAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c2c1 36357688 XCXZBCZEYCZBPN-HSZRJFAPSA-N 485.541 1.337 0 40 JDAB COc1cccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)c1 101312779 AOMGZRKCKKEDHD-GHTZIAJQSA-N 451.479 1.311 0 40 JDAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]23)ccc1O 169702454 OVDSQHZLEDMWIU-NBMTXFSHSA-N 488.543 1.709 0 40 JDAB COCCCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 223459324 LRVZIWVTBPJJFU-UHFFFAOYSA-N 451.520 1.992 0 40 JDAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 223616706 GIMDMUAOQQUYKZ-HNNXBMFYSA-N 481.596 1.689 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1 226044666 DOECWPXRQWFRBJ-UHFFFAOYSA-N 455.558 1.561 0 40 JDAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@@H](C)[C@@H]12 256001864 SNUDIPVBUUXCDG-JURCDPSOSA-N 497.639 1.666 0 40 JDAB in-vitro COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCN1C[C@@H]3C[C@H](C1)Cn1c3cccc1=O)C=C2 524731266 QNFQSBKNKQEIEH-NQIIRXRSSA-N 492.576 1.456 0 40 JDAB biogenic COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524731886 NWNZFVIFFGCADX-QGZVFWFLSA-N 488.493 1.094 0 40 JDAB biogenic Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4c(C)nn(C)c4C)[C@H]3SC2)s1 2782826 JCJSGYYIOAZHCK-MLGOLLRUSA-N 480.597 1.341 0 40 JDAB Cc1c(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(=O)n(-c2ccccc2)n1C 3228077 LOSRIMORWRZHSY-INIZCTEOSA-N 486.550 1.919 0 40 JDAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(C(=O)C2CC2)CC1 9386152 DVSWFXWSRKRPKZ-INIZCTEOSA-N 455.964 1.492 0 40 JDAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1Cc1ccccc1 9812851 OYXLQMQOQVWHAH-LJQANCHMSA-N 471.535 1.092 0 40 JDAB COc1cc(C(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 10153093 CKAYTKPNTMCODH-HXUWFJFHSA-N 496.564 1.392 0 40 JDAB CCCCn1c(N)c(N(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)C2CCCC2)c(=O)[nH]c1=O 12759453 OPKHLMFDWUITOM-VWLOTQADSA-N 496.568 1.662 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1 12808907 HUOSVYHBTSSUBS-UHFFFAOYSA-N 489.550 1.851 0 40 JDAB CC(C)[C@H](OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)C(=O)NC(N)=O 12908101 BRHUFESZNCKVMP-WMZOPIPTSA-N 465.503 1.478 0 40 JDAB Cc1noc(C)c1COc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 12938272 HWYWDULSMUCURQ-RDJZCZTQSA-N 450.513 1.648 0 40 JDAB CNC(=O)c1ccc(CN(C)C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 12971525 ISQUPSQTGTUBNM-UHFFFAOYSA-N 454.552 1.866 0 40 JDAB CN(CC(=O)N1CCOCC1)C(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 13127333 BRXQXIOJKCXMSA-UHFFFAOYSA-N 484.940 1.182 0 40 JDAB CC(C)[C@H](C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1 13503295 RYZIBAOEMAHGGL-OAQYLSRUSA-N 482.647 1.065 0 40 JDAB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1S(=O)(=O)N1CCOCC1 14184881 JSGPURQAHANGKV-AWEZNQCLSA-N 461.544 1.285 0 40 JDAB COc1ccc(CC(=O)NCCCN2CCCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 14247811 KTVBDWQRUIJGFJ-GOSISDBHSA-N 453.605 1.639 0 40 JDAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1nn(CCO)c(=O)c2ccccc12 16046766 NWKLISRXUVKZKR-UHFFFAOYSA-N 471.267 1.516 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1OC 17125051 YZKBPLRFQZNBKP-UHFFFAOYSA-N 477.539 1.691 0 40 JDAB Cn1c(=O)c2ccccc2n2c(COC(=O)[C@]34CCC(=O)N3c3ccccc3C(=O)N4C3CC3)nnc12 17955887 OYSFFNPOOCXNQL-SANMLTNESA-N 498.499 1.766 0 40 JDAB CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 20503789 LOLJXCPHFMHVHS-UHFFFAOYSA-N 451.358 1.536 0 40 JDAB CCN(C(=O)COC(=O)c1cccnc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21941020 DCMAARAIYYOTON-UHFFFAOYSA-N 457.874 1.425 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 22797208 MKDKDSLBYIDAHD-HXUWFJFHSA-N 454.527 1.145 0 40 JDAB CC(C)n1c(=O)[nH]c2cc(C(=O)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)ccc2c1=O 32635630 GYJBWTILUDDCQZ-UHFFFAOYSA-N 473.537 1.754 0 40 JDAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCC(=O)NC2CC2)c1 32895904 CMMMFIUTGNWIIN-KRWDZBQOSA-N 457.556 1.508 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC(=O)N3CCOCC3)C2=O)o1 33718991 PMEBDFGYZZLPQF-SFQUDFHCSA-N 499.476 1.405 0 40 JDAB CC[C@@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 34896555 IZRXTLZPWHMCKC-MFLXSWDHSA-N 487.525 1.869 0 40 JDAB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 35655266 RUZDHQQJRPZVIS-UHFFFAOYSA-N 478.531 1.514 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(C)c2)CC(=O)N3)CC1 38828216 GOCZOMGRVLIENG-MRXNPFEDSA-N 453.499 1.922 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2 101496462 ZJFOTSBNOKIZJZ-IZAXUBKRSA-N 487.578 1.933 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCN2CCOCC2)c1 225942758 FXHWHXZWPHAYHV-UHFFFAOYSA-N 459.612 1.985 0 40 JDAB Cc1cc(C)c2[nH]c(CCC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)nc(N)nc54)C3)nc2c1 257212663 CEJYCCLGYUQXAX-GMBGOVJBSA-N 493.572 1.002 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCN2CCOCC2)cc1C 408618794 FXDPIUIJOPXJLI-UHFFFAOYSA-N 475.611 1.685 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccccc2)cc1 408635457 BNOPWFKTAFFRGV-UHFFFAOYSA-N 461.584 1.725 0 40 JDAB CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 524731263 QLNFAIQTEZZQEI-MSOLQXFVSA-N 483.594 1.410 0 40 JDAB biogenic Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1 1361827 HNTUKVLQBOPIJX-UHFFFAOYSA-N 454.556 1.730 0 40 JDAB COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CN(C)C)nn2)CC1 8254038 PUIGULDXDFGYKI-NNWRFLSQSA-N 467.618 1.408 0 40 JDAB biogenic,in-vitro CCc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1 8593877 ODNQRWUDFBKZGJ-UHFFFAOYSA-N 463.450 1.833 0 40 JDAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1ccc2c(c1)OCCO2 9222503 FFJISJGDTANEGR-OAHLLOKOSA-N 489.550 1.597 0 40 JDAB CCCc1nc(SCC(=O)Nc2nnc(SCC)s2)c2c(=O)n(C)c(=O)n(C)c2n1 9382350 YKZULKIUNZUCPJ-UHFFFAOYSA-N 467.602 1.674 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1C(C)=O)c(=O)n2Cc1ccccc1 9546151 VOKSYHGMEAVBLJ-UHFFFAOYSA-N 475.505 1.896 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2cccc3ccccc23)cc1 10041790 UZTIACALIIVZBW-UHFFFAOYSA-N 454.504 1.969 0 40 JDAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccc2c(c1)OCO2 10069715 SKSLOFLSTLLURC-AWEZNQCLSA-N 492.506 1.103 0 40 JDAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c1 11904526 JIDSWDWTRRGABD-UHFFFAOYSA-N 458.901 1.994 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)C1 12590484 BSYBJGQXCBOCQP-BGYRXZFFSA-N 476.643 1.733 0 40 JDAB CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)C1=O 13059418 DUKHVYUNYNYUPS-FQEVSTJZSA-N 452.533 1.529 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13127432 KBMGHZZWEHFLFB-IBGZPJMESA-N 494.591 1.307 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)CC1 13689445 QVESKAXKSWVIKC-KRWDZBQOSA-N 493.607 1.827 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 13691086 HCLWQRWICFKCPK-UHFFFAOYSA-N 497.570 1.802 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1 13692102 QNWVIMDBUDFHHX-NRFANRHFSA-N 469.973 1.818 0 40 JDAB COc1ccc(CNS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1 13692619 RWILSRGRQZXMSN-UHFFFAOYSA-N 468.553 1.885 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN([C@H](C)C(=O)Nc2sccc2C(N)=O)CC1 14075313 JJXDPNKKOBLHCJ-GFCCVEGCSA-N 455.562 1.175 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15957654 QKFJHLVMRDNTRF-HZNUMKHLSA-N 468.897 1.145 0 40 JDAB biogenic O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 18068558 WWZNIRRWRFHNQZ-QZTJIDSGSA-N 453.930 1.917 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20611037 QKFJHLVMRDNTRF-NSNOHRKYSA-N 468.897 1.145 0 40 JDAB biogenic Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1 20638907 XGTYAYDIJOKXJD-QFIPXVFZSA-N 467.545 1.612 0 40 JDAB COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)C2CC2)cc(C(=O)OC)c1 21267122 AZWCIWVNONXVBP-IPMKNSEASA-N 471.510 1.637 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228045 JDBUJLRJWIHJPW-UHFFFAOYSA-N 458.533 1.376 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1 22247843 XZIFODCSBWYCIB-QHCPKHFHSA-N 475.611 1.813 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@@H](C)c1ccc3c(c1)OCCO3)C2=O 23701187 PAMURIIWYRJGHS-VZSHHBOJSA-N 459.499 1.679 0 40 JDAB CCCCN1C(=O)C[C@H](C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)[C@H]1c1ccc(OC)cc1 23990118 MTQCZIIFYJBLCH-UNWVZKJWSA-N 477.627 1.716 0 40 JDAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN([C@H]3CCS(=O)(=O)C3)CC1)n2CC 24137648 UDHJKXQNZRUYGX-KRWDZBQOSA-N 494.639 1.656 0 40 JDAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(CCS(=O)(=O)CCC(N)=O)CC1 32665105 VANNVBMKTNXFTM-UHFFFAOYSA-N 473.661 1.197 0 40 JDAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 32910114 YWNDKYHADVNUKT-OAQYLSRUSA-N 491.566 1.487 0 40 JDAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(OC)c(OC)c4)cnc32)c1 40478148 DEDSEAKVJLXIHR-UHFFFAOYSA-N 450.455 1.701 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2OC)CC1 64837146 AQYILWYHLJADFG-UHFFFAOYSA-N 456.524 1.965 0 40 JDAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)NCc1ccco1 65101357 YROABIKHULZOJR-UHFFFAOYSA-N 456.528 1.257 0 40 JDAB CCOc1ccc(CNC(=O)c2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2N)cc1 67336612 HTYFPFVYPJMPNJ-UHFFFAOYSA-N 481.601 1.698 0 40 JDAB CC1(C)OC[C@@]23[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]2(O)C[C@@H](O)C[C@H]3O1 118939827 ALLLSYCOTDNEKE-KSWJHDDHSA-N 478.582 1.432 0 40 JDAB Cc1ccccc1Cn1ccc(NC(=O)[C@@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)n1 208532502 MVVDQEBPAONHAU-MOPGFXCFSA-N 457.560 1.500 0 40 JDAB COc1ccccc1OCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224430207 PHWAQSUYBRHPFP-UHFFFAOYSA-N 450.513 1.290 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccccc1 408621835 PGMCKGLFBVOSPQ-SFHVURJKSA-N 460.556 1.847 0 40 JDAB CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575424663 VEQWLHFJGVCDOK-MNOVXSKESA-N 477.196 1.380 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5ccccc5)ccc4OC[C@@H]3C2)cn1 1772594581 NKQBOEMEKHDWFE-IBGZPJMESA-N 467.551 1.793 0 40 JDAB Cc1cc(C)n(Cn2nc(C)c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)c2C)n1 2732407 BYEAWUJWLCZXMZ-LJQANCHMSA-N 488.618 1.900 0 40 JDAB CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)c(C)n1 2807904 CDJUXLZSBZBBJM-QGZVFWFLSA-N 463.560 1.190 0 40 JDAB CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O 6632006 OFABGOUYXWMBSP-RDPOXOKHSA-N 462.591 1.384 0 40 JDAB C[C@@H]1CCCC[C@]12N=C(O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)C2=O 9083356 OWDFPIKMBOPSSI-SZNDQCEHSA-N 472.527 1.921 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 9094980 HXTBNYRDJOYOIJ-UHFFFAOYSA-N 472.541 1.534 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccccn3)CC2)cc1 9410683 CLTVJKHNBAZCCO-UHFFFAOYSA-N 460.556 1.314 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)ccc1F 9577850 BTMBHWSXAPHOAY-FQEVSTJZSA-N 497.976 2.000 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCCC2)ccc1F 9577894 UCHIZEMQSFPFKR-IBGZPJMESA-N 455.552 1.826 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10232349 RZORLHIPCPRECO-GOSISDBHSA-N 466.410 1.923 0 40 JDAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O 11904941 RCWKXBHGBRJFMW-OAHLLOKOSA-N 467.544 1.649 0 40 JDAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 12140190 SZBHYRCSZONFCX-SFHVURJKSA-N 453.467 1.135 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 12563479 SKAPNXCFABJKEL-UHFFFAOYSA-N 452.558 1.474 0 40 JDAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13165103 CESAJZSGFITPMW-UHFFFAOYSA-N 469.523 1.575 0 40 JDAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 14201434 VDGFIKRULABIQT-OLZOCXBDSA-N 465.915 1.911 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 15959101 LMJXVWGYBDCADS-CXLKWVGHSA-N 476.533 1.498 0 40 JDAB biogenic O=S(=O)(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 20033454 SYJFLRLPUKMPHJ-UHFFFAOYSA-N 475.386 1.949 0 40 JDAB O=C(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 21539905 YOQKFPYLUAWIEI-UHFFFAOYSA-N 494.548 1.133 0 40 JDAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1 22976938 OLLNKHKYKDRHAS-UHFFFAOYSA-N 479.507 1.773 0 40 JDAB NC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 24527652 HMWRJPZCPSJGOT-FQEVSTJZSA-N 463.991 1.868 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)C1 25670448 ZWFPKIIKZFXXBZ-ZDUSSCGKSA-N 474.536 1.841 0 40 JDAB NC(=O)CN1CCCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 32934768 CYHDXDOMPKWGAF-UHFFFAOYSA-N 477.414 1.414 0 40 JDAB CCOC(=O)/C=c1/s/c(=C\c2cccs2)c(=O)n1CC(=O)N1CCN(c2ccccc2)CC1 33527615 BZJUYNHUEANFGE-IJDGKNKPSA-N 483.615 1.493 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)N[C@@H](C(=O)N3CCOCC3)c3ccccc3)ccc21 40146418 DTVFZWCVNZTRHC-OAQYLSRUSA-N 457.552 1.729 0 40 JDAB COC(=O)c1nnn(C2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1C(=O)OC 40151416 XFQQAVUROYEYAX-UHFFFAOYSA-N 462.470 1.822 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@@H]1c1ccccc1 108838262 PHOABRGESCXRAO-CBGDNZLLSA-N 481.505 1.742 0 40 JDAB COCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccccc21 247838931 KEECINBCUAKNDE-QDVUDXHZSA-N 455.898 1.440 0 40 JDAB CCc1nc2ccccc2n1CCC(=O)N1C[C@H](n2cc(C)c(O)nc2=O)[C@@](C)(O)C[C@@H](O)C1 257217182 CXWHPLGMLWGLHM-MTJJIEKYSA-N 469.542 1.145 0 40 JDAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 408605561 NAKJRMQVXXYSQO-GFCCVEGCSA-N 452.485 1.805 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)Nc4cccnc4)[C@@H](O)[C@H]3O2)cc1 604381530 HKYFAOMLLIRALN-UWRIJYQHSA-N 456.499 1.204 0 40 JDAB biogenic,in-vitro COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1 1900732 PLNIYMDLRLCLLX-QFIPXVFZSA-N 488.422 1.928 0 40 JDAB O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1 4383489 FLDNSAKPGMINFG-UHFFFAOYSA-N 455.536 1.946 0 40 JDAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1C(=O)O 9723058 QPMFROAGGLXJRR-UHFFFAOYSA-N 470.500 1.668 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1 9908430 OIWYPVSRCQSAII-UHFFFAOYSA-N 466.585 1.738 0 40 JDAB Cc1ccc(Cl)cc1N1CCN(CCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)CC1 10233863 UWRHNAXYVLZHFH-UHFFFAOYSA-N 455.950 1.768 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)sc(C(=O)N(C)C)c1C 13108663 DTSVAZJOLVODPM-UHFFFAOYSA-N 486.510 1.706 0 40 JDAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)ccc21 13127877 AAEDVGWYVIKLJU-UHFFFAOYSA-N 483.484 1.850 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2=O 14160575 RISDKSGWLSQQSD-UHFFFAOYSA-N 454.531 1.498 0 40 JDAB Cc1nnc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)s1 15019752 NXFNXLHSVNCLNN-UHFFFAOYSA-N 453.575 1.672 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20031253 GCNFLRGYQQTMOE-UHFFFAOYSA-N 499.586 1.556 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1OC)S(C)(=O)=O 20492623 SBCPHWLONVYHLX-UHFFFAOYSA-N 485.584 1.795 0 40 JDAB NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21608318 GMKCYTMPXZCLBR-UHFFFAOYSA-N 481.578 1.949 0 40 JDAB O=C1NC(=O)C2(CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)CC2)N1 22281695 ULOCBYMTMDEOSK-UHFFFAOYSA-N 476.942 1.633 0 40 JDAB Cc1cc(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)ccc1Br 22829735 LVCCQXMFTDQJOQ-UHFFFAOYSA-N 461.426 1.277 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(CN2CCOCC2)c1 30873300 NDDYVODISBZPIW-UHFFFAOYSA-N 475.567 1.801 0 40 JDAB Cc1ccccc1N(CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)S(C)(=O)=O 35380410 COSFXKUQGYOJAY-UHFFFAOYSA-N 462.547 1.683 0 40 JDAB Cc1c([C@@H]2C[C@H](C(=O)Nc3cc(Br)ccc3O)N(C)S(=O)(=O)N2)cnn1C 57730473 IMLPXYIYCZEASV-GXTWGEPZSA-N 458.338 1.415 0 40 JDAB O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 57999774 YZDYKKCPZMLOCI-UHFFFAOYSA-N 460.556 1.174 0 40 JDAB CN(CCCC(=O)NCc1ccccc1NS(C)(=O)=O)S(=O)(=O)c1ccc(F)cc1 58223579 CRTPUIAQFQHFTL-UHFFFAOYSA-N 457.549 1.914 0 40 JDAB COCCn1nc([C@H]2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2)n(C2CC2)c1=O 77150735 XVPSAWDVGPQLMI-ZWKOTPCHSA-N 453.543 1.785 0 40 JDAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223867447 FGCGSIJJYQEHLN-HNNXBMFYSA-N 461.515 1.914 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1 408555818 GPVYEDAROOQOAX-OAHLLOKOSA-N 467.569 1.772 0 40 JDAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2C)cc1 408594711 ADRFTMRXGBZZRN-SFHVURJKSA-N 499.549 1.805 0 40 JDAB COCCNC(=O)[C@H](C)OC(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)cc1 1671711805 FTLPXXXAXDXLKR-QFBILLFUSA-N 455.515 1.790 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1cc(Cl)ccc1OC[C@@H](N)C(C)C)C(=O)O 2037879650 JJFHMDGATCZARC-RFHZUNJHSA-N 499.008 1.682 0 40 JDAB CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 4289580 CDXURJOCZAIXFK-SECBINFHSA-N 475.020 1.733 0 40 JDAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)CSCC(=O)O)CO[C@H]34)n2)cc1 5399554 DKBRXGWCMXLROK-ZCLUNYJNSA-N 473.555 1.090 0 40 JDAB biogenic,in-vitro O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8724165 PJVHTNWMQWUHNU-UHFFFAOYSA-N 468.532 1.611 0 40 JDAB C[C@@H](O)[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)C(=O)O 8770189 USOKXTYKLYYGSR-XBTSVGFCSA-N 473.957 1.595 0 40 JDAB biogenic CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 8789268 KGPHPWITNOPDPW-GHCZAOPSSA-N 463.446 1.402 0 40 JDAB biogenic Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1 8855212 QYYFBIMEISFVDH-JOCHJYFZSA-N 498.605 1.915 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 9222428 ZFRCEMQXUUZYGI-QFIPXVFZSA-N 457.508 1.357 0 40 JDAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9245238 RCOQOBYQKMIHOO-UHFFFAOYSA-N 454.508 1.790 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O 9386329 RGJKYXUBCFRRRU-VWLOTQADSA-N 476.537 1.855 0 40 JDAB Cn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O 9632612 MJRUDPDIEGQIER-UHFFFAOYSA-N 462.915 1.860 0 40 JDAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9712952 RFRLAWHIMVTMQF-UHFFFAOYSA-N 483.554 1.536 0 40 JDAB Cc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OC[C@@H]2CCCO2)cc1Br 9910595 FUXGJFZGKPOBHX-GOEBONIOSA-N 498.399 1.685 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386107 OJAQEVOSLYNYBX-QGZVFWFLSA-N 471.558 1.142 0 40 JDAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 11883266 YBQBZPJQQMNIHI-MRXNPFEDSA-N 453.542 1.386 0 40 JDAB COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC(=O)NC3CCCC3)n2)cc1 12485039 DMJXYKPHWADTKW-UHFFFAOYSA-N 484.538 1.986 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccncc2)CC1 12534675 YLESUUGEPYMTPC-UHFFFAOYSA-N 485.610 1.039 0 40 JDAB COc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1Cl 12573139 NJNNMKZBVQKIKZ-UHFFFAOYSA-N 460.903 1.858 0 40 JDAB COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 12775993 QHGNYIOPTJVYFA-UHFFFAOYSA-N 490.607 1.531 0 40 JDAB Cc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12852161 KKJJKHDDWCIUDT-KRWDZBQOSA-N 489.550 1.316 0 40 JDAB C[C@@H]1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 12875338 MIVOBVFBMLZMQC-MRXNPFEDSA-N 466.556 1.660 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O 13114578 WEXFDKATTBPDOG-QFIPXVFZSA-N 456.524 1.973 0 40 JDAB O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 13524165 ODNRUNVTKXDXRK-UHFFFAOYSA-N 484.918 1.077 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 13728655 JXQJPHIWWUCQJD-QGZVFWFLSA-N 463.581 1.818 0 40 JDAB CC(C)(C)NC(=O)NC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 13987691 OZOIJVFUOQJCBQ-ZDUSSCGKSA-N 450.517 1.015 0 40 JDAB O=C(CN1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)CC1)N1CCOCC1 14019707 MNCYOYCOCBOWNS-VWLOTQADSA-N 468.623 1.699 0 40 JDAB O=C(CSc1ccccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)NCc1ccco1 14114698 SDGCEZBQZMKCPH-KRWDZBQOSA-N 477.608 1.633 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccc2c(c1)OCCO2 14401122 VQXFLZIYLQGMAH-UHFFFAOYSA-N 492.506 1.826 0 40 JDAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16011544 MOPCJYUCQQXSBZ-XITLKHQFSA-N 470.888 1.665 0 40 JDAB CN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C[C@H]1COc2ccccc2O1 16629239 CYJMXYJAJBXOFV-KRWDZBQOSA-N 450.495 1.132 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(OC)cc1OC 19817933 XDDVYCPZCNWZTN-RBUKOAKNSA-N 468.514 1.022 0 40 JDAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCN(C)CC2)cc1 20080344 WCAQWORQUCZKKP-HSZRJFAPSA-N 475.553 1.917 0 40 JDAB COc1cc(C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)ccc1OCC(N)=O 32768643 SRBXJIFVTBVLOS-UHFFFAOYSA-N 454.527 1.573 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 36386955 SEXDOZOTMNZKKX-GOSISDBHSA-N 456.568 1.898 0 40 JDAB CCOC(=O)COc1cccc(C(=O)N2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)c1 58061103 JIDCDVHXSDJJKR-UHFFFAOYSA-N 467.588 1.896 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 67204988 XBXABAKYCJIQIK-QFIPXVFZSA-N 499.612 1.672 0 40 JDAB CNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 102850058 XJKOWAHTQXHHCE-VFNWGFHPSA-N 451.545 1.888 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](C(=O)NCc3cccnc3)C(C)C)c(=O)c2cc1OC 207895292 JTKMSYKRDNWUBU-OAQYLSRUSA-N 453.499 1.266 0 40 JDAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223185612 WGDFMUOMIKTSJJ-NRFANRHFSA-N 479.574 1.420 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)CC1 585283077 PNQZZRDGEZBPCO-UGKGYDQZSA-N 456.967 1.808 0 40 JDAB CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](Cc2ccccc2)C1=O 643579162 RVHRLRKXSGPSGF-OALUTQOASA-N 453.495 1.228 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 3271181 JKGVPLZFHZPCHR-VGOFMYFVSA-N 495.579 1.560 0 40 JDAB aggregator C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O 3448699 RMQBQTUIIRWTKR-JOCHJYFZSA-N 468.422 1.302 0 40 JDAB COc1ccc(CNC(=O)CN(C[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1 4400520 FMAPPZWRMBYTPP-HXUWFJFHSA-N 493.557 1.437 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8426445 QSBDMMPLXIXCGK-ZNQKWNQWSA-N 482.562 1.857 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O 9219065 ALVZSOWIFYKVTP-UHFFFAOYSA-N 484.962 1.506 0 40 JDAB Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)CC2)nc(C(C)C)n1 9666792 FPPXQQQOSKLHIA-RUZDIDTESA-N 478.553 1.787 0 40 JDAB O=S(=O)(c1ccc(Br)s1)N1CCN(c2nnnn2-c2ccccc2)CC1 9949773 DVLFBTVTCFNVEA-UHFFFAOYSA-N 455.363 1.997 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@@H]1CCS(=O)(=O)C1 12599287 LTPSSEHODMNODE-JLTOFOAXSA-N 453.586 1.647 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1C(N)=O 12918028 DILGNBRVULNCMI-UHFFFAOYSA-N 469.361 1.926 0 40 JDAB CC[C@H](C(=O)Nc1cc(C)on1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12990765 CEPIHCJNMUQGJU-QGZVFWFLSA-N 464.544 1.868 0 40 JDAB COC(=O)c1ccc2c(=O)[nH]c(CSC3=N[C@H]4CS(=O)(=O)C[C@H]4N3c3ccccc3)nc2c1 13592815 NYRBLRSTTZHBCL-ZWKOTPCHSA-N 484.559 1.985 0 40 JDAB O=C1NCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164575 WEONFZWDSUYHHY-OEAKIKGJSA-N 476.533 1.494 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O 14670235 WMWJVZWAKNXFDZ-HZPDHXFCSA-N 459.547 1.249 0 40 JDAB COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 20083996 FJWPWYICUVIINZ-NRFANRHFSA-N 493.524 1.310 0 40 JDAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 24601957 ZETCZEHWUUUFGQ-HXUWFJFHSA-N 483.656 1.585 0 40 JDAB Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)N2CCOCC2)o1 25399572 CLCYGGUXVULAGY-FPOVZHCZSA-N 477.583 1.849 0 40 JDAB CCCn1c(N)c(C(=O)CN(Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)c(=O)n(C)c1=O 29698157 BWVAMVQUEINIOX-UHFFFAOYSA-N 495.502 1.679 0 40 JDAB C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCCO2 32747871 PDVAPZVTOINPST-KSSFIOAISA-N 472.519 1.735 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](CCSC)NC(=O)C3CC3)CC2)cc1 32809860 NKLHYFOYFMGNAO-LJQANCHMSA-N 469.629 1.566 0 40 JDAB O=C(c1ccccc1)N1CCN(C(=O)[C@H]2C[C@@H]2C(=O)N2CCN(C(=O)c3ccccc3)CC2)CC1 32912162 SDWBRDCBHWYGNV-GOTSBHOMSA-N 474.561 1.592 0 40 JDAB COCCCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 33310063 YESRRHIHLWUIAF-UHFFFAOYSA-N 469.995 1.659 0 40 JDAB CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCN(c3ncccn3)CC2)cc1 36596538 FWPJXLIAWIDFAX-UXHICEINSA-N 478.640 1.536 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 44845186 WUAQMWIYBFJQFI-UHFFFAOYSA-N 497.595 1.989 0 40 JDAB COc1ccc(NC(=O)Cn2c(=O)n(CCCc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1 62728269 DLKMKBVTMSRSHK-UHFFFAOYSA-N 493.476 1.863 0 40 JDAB COc1ccc(CCNCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1OC 96306559 MVERXXNIXRHEOM-UHFFFAOYSA-N 452.309 1.035 0 40 JDAB COCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2 253409117 ZMKKBUFVZWXZOK-XZZGJBDASA-N 485.581 1.058 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 575423975 IOMRKKLSEJPTQW-QGZVFWFLSA-N 481.552 1.371 0 40 JDAB C[C@@]1(O)CC2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)OC[C@H]1n1cnc2c(N)ncnc21 585286511 SXERMRXSIZJRSU-UZUQRXQVSA-N 496.524 1.259 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1 3641210 BEWARSODUHVIJR-KRWDZBQOSA-N 454.361 1.866 0 40 JDAB Nc1ncnc2c1c(-c1nnc(-c3ccccc3)c(-c3ccccc3)n1)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5121292 RNVFVLWYXWEFRK-OQGNEYSTSA-N 497.515 1.811 0 40 JDAB CC(=O)O[C@H]1[C@@H](NC(=O)OCc2ccccc2)C[C@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H]1O 5125102 KWQZCDOBVADBLD-YFNVTMOMSA-N 472.494 1.634 0 40 JDAB COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(C(C)(C)O)nn2)CC1 8254398 NZUBGKUCTBLMNM-ZCNNSNEGSA-N 468.602 1.573 0 40 JDAB biogenic,in-vitro Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1C 8966274 KRKAZUKRVBPJRW-RDPSFJRHSA-N 469.563 1.744 0 40 JDAB CCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9056826 ZEOYUBLHMBJJPB-UHFFFAOYSA-N 481.538 1.701 0 40 JDAB CN1CCN(n2c3c(c(SCC(=O)Nc4ccc5c(c4)OCCO5)nc2=O)CCC3)CC1 10255093 QBBFYQCCXHTJJK-UHFFFAOYSA-N 457.556 1.117 0 40 JDAB O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 13503357 DFMMHOIWPPDDCP-LJQANCHMSA-N 479.986 1.942 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccccc3OC)CC2)cc1 13608395 CDNCCFJWAACXNL-UHFFFAOYSA-N 489.594 1.927 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 13692306 GHTJBMIKORIDTJ-INIZCTEOSA-N 479.580 1.519 0 40 JDAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc(C(=O)OC)c1 15658482 QVAVPQNEWLQTKG-UHFFFAOYSA-N 492.506 1.542 0 40 JDAB CCc1cccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 15956620 IJINYSAVVXFPFF-LZISPXOZSA-N 462.506 1.054 0 40 JDAB biogenic O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1Cl 19820921 YVBGOEJOFRZNLC-QFIPXVFZSA-N 484.000 1.813 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C)cc3)CC2)c1 20638763 CILYKMKDBTTZHI-QHCPKHFHSA-N 479.581 1.481 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1 21936131 QNDBGVQEOHJLKR-UHFFFAOYSA-N 489.594 1.478 0 40 JDAB Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1S(=O)(=O)N1CCOCC1 23265536 IPPBWJMWXCFAMZ-UHFFFAOYSA-N 484.534 1.997 0 40 JDAB O=C(NCCS(=O)(=O)N1CCC2(CC1)OCCO2)c1cccc(OC[C@H]2CCCO2)c1 32937072 MISFSNPTQAHQPB-LJQANCHMSA-N 454.545 1.143 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1 33728536 BGXFCJCOHVKAJV-UHFFFAOYSA-N 473.960 1.789 0 40 JDAB COc1cc(/C=C/C(=O)OCC(=O)NC(N)=O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 34857151 GBWOLFHHKFPRAT-BQYQJAHWSA-N 489.506 1.207 0 40 JDAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1 40159109 GTRQXFCYJNJZAK-UHFFFAOYSA-N 481.477 1.940 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318475 XYKOFNOFXBFVGT-QFIPXVFZSA-N 483.613 1.972 0 40 JDAB COC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(NS(=O)(=O)c4ccccc4)CC3)C2=O)cc1 100209916 XXOYMFGKUYVXHH-FQEVSTJZSA-N 471.535 1.548 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 100772649 LIGPOFQPSUGLLW-RFSXOUPVSA-N 471.595 1.799 0 40 JDAB CC(=O)Nc1ccc2nc(NC(=O)CN3CCO[C@](C)(C(=O)N4CCOCC4)C3)sc2c1 257210917 BWRGFDKFKPKMFP-NRFANRHFSA-N 461.544 1.143 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)Cc3sc(N)nc3-c3ccc(F)cc3)C[C@]2(C)O)c(O)nc1=O 257343148 ZRROKZDREIXWSS-AOMKIAJQSA-N 473.530 1.869 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)Cc3nonc3C)CCO2)ccc1Cl 585284954 KKKJUOKIQBGTEQ-QHCPKHFHSA-N 492.960 1.808 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2C1=O 942862 OJBOOMQKBGEOBM-ZDUSSCGKSA-N 451.464 1.901 0 40 JDAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 4163704 NACPWEHVMXMKDT-UHFFFAOYSA-N 453.499 1.627 0 40 JDAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1Cl 8594123 JHDJWPPWAWSHGO-NSHDSACASA-N 456.908 1.073 0 40 JDAB Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 8659048 HCKXQDINNPHQKO-UHFFFAOYSA-N 494.595 1.697 0 40 JDAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 9376808 LMJNWIAFSPLWCL-DEOSSOPVSA-N 468.510 1.516 0 40 JDAB CC(=O)N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2ccccc21 9387076 ZBWGCEFYGJOJLQ-JOCHJYFZSA-N 487.534 1.105 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(SCc3ccccc3F)s2)n(C)c1=O 9468249 RPVWVGKAHBODFX-UHFFFAOYSA-N 461.504 1.355 0 40 JDAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9539823 CPHOVWSNRJFISA-KDOFPFPSSA-N 478.910 1.303 0 40 JDAB CCOC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1 9638932 RTLMUEDBQHHSER-UHFFFAOYSA-N 456.480 1.596 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 9882853 CLIBKIPVFBDSSF-JOCHJYFZSA-N 490.969 1.640 0 40 JDAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080755 BFXNMLABMYYHSE-GOSISDBHSA-N 467.931 1.128 0 40 JDAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC 12648596 BHKVROIHBOZJDO-MDZDMXLPSA-N 490.534 1.920 0 40 JDAB O=C(c1ccccc1N1CCCC1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12791409 GQFAGRVMFNZJEP-UHFFFAOYSA-N 471.535 1.731 0 40 JDAB C[C@@H](O)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 12866370 JHRIZYALDVJKKK-MNEFBYGVSA-N 477.558 1.311 0 40 JDAB biogenic Cc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)CC1 13097260 XNDVTNUMDSRCBX-IBGZPJMESA-N 477.608 1.423 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)c2ccccc2)cc1 13503046 VTUDKPWRIDUPTH-UHFFFAOYSA-N 457.508 1.916 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 14128585 VNHJYTMHWOEUKV-UZUQRXQVSA-N 460.600 1.940 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@@H]1CCS(=O)(=O)C1 14671267 KYDOUVYBARGHEF-MRXNPFEDSA-N 480.564 1.873 0 40 JDAB COc1cc(CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1OCc1ccccc1 15365730 SYNVUHAKBANNBC-UHFFFAOYSA-N 459.524 1.492 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959819 SUTBASSTIJUPRM-DOGKRZLPSA-N 466.925 1.487 0 40 JDAB biogenic COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2OC)cc1 16955038 NQDJXFQKGXDNJC-UHFFFAOYSA-N 494.533 1.983 0 40 JDAB COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1 22035453 NMDJTSBYPPTZMR-UHFFFAOYSA-N 460.508 1.866 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1OC 22246635 WHKHMWOALQIFFV-LJQANCHMSA-N 475.567 1.317 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1 23100791 UDFXNDKKXGSWKE-UHFFFAOYSA-N 452.433 1.788 0 40 JDAB Cc1ccc(-c2noc([C@H](C)N3CCN(S(=O)(=O)c4ccc(S(N)(=O)=O)cc4)CC3)n2)cc1 31583935 XVSNFXDVLPDNBA-INIZCTEOSA-N 491.595 1.760 0 40 JDAB CC(=O)N[C@@H](CC(=O)OCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O)c1ccccc1Cl 32929436 MLDASATYQYHATH-YBEBCVOYSA-N 478.933 1.982 0 40 JDAB COc1ccc([C@@H](CNC(=O)CNC(=O)c2cc(OC)cc(OC)c2)N2CCOCC2)cc1 33026059 ZLYFVNTWGKWOSS-JOCHJYFZSA-N 457.527 1.632 0 40 JDAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c2)cc1F 35279513 GLOHEGLFFWRHEK-UHFFFAOYSA-N 462.547 1.781 0 40 JDAB O=C1NCCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3Cl)CC2)[C@H]1c1ccccc1 58183097 ZSSBIJKOIMVVGI-SFHVURJKSA-N 462.959 1.835 0 40 JDAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1)C=C2 95479451 NPAXHJAVHMHFHK-QGZVFWFLSA-N 474.539 1.562 0 40 JDAB CCOc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(N)C(=O)[C@@H]32)ccc1O 101175866 ZBGVOWQPHBZBJO-NCAUQXSPSA-N 459.549 1.888 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 138757420 FVRKZGFHIWRWQU-INIZCTEOSA-N 499.476 1.166 0 40 JDAB C[C@H](C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223226428 XIGAWZBABDZWDU-CYBMUJFWSA-N 487.550 1.959 0 40 JDAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223441565 PHEUGBOUKLEGLK-IBGZPJMESA-N 491.566 1.743 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1OC 408650597 BVJJOSVMRFIRGE-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1C(=O)C(Cl)(Cl)Cl 575425939 JLDDQKPMLYIKPU-VHSXEESVSA-N 478.759 1.324 0 40 JDAB COc1ccc(CCN2C[C@H](C(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)CC2=O)cc1OC 583652758 VWZIXYSAXLJJSS-PLACYPQZSA-N 469.582 1.954 0 40 JDAB biogenic O=C1CN(C(=O)c2ccc(CNC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc2)CCN1 643200234 HIZFWWKZYPMFHQ-UHFFFAOYSA-N 495.539 1.947 0 40 JDAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)CNS(C)(=O)=O)C2)C1=O 643561323 FQBKLVGKKZKVNL-JOCHJYFZSA-N 451.589 1.408 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)CC2)cc1 3451126 OHUQXBCXWVOKHX-UHFFFAOYSA-N 471.535 1.924 0 40 JDAB CSC(SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O 5063472 UABSRBUALLPLOK-QAETUUGQSA-N 468.546 1.328 0 40 JDAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9253328 BWIZHFGIVODTBU-GOSISDBHSA-N 473.551 1.869 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 9441458 QRVQTTXLRBNSRP-HOTGVXAUSA-N 454.545 1.662 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N(C)CC(=O)Nc3cc(C)on3)c2c1 9586796 UISQXJZDVMHDRQ-UHFFFAOYSA-N 475.527 1.566 0 40 JDAB COc1ccccc1CC(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708167 LLLWWZSIASHXCV-UHFFFAOYSA-N 473.574 1.474 0 40 JDAB COCCN(CC(=O)Nc1cccc(C)c1C)CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21 11468765 GEYIXLCWFSSMHZ-OAQYLSRUSA-N 454.527 1.470 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12080712 LGTVOBFCOJUOFZ-SFHVURJKSA-N 467.931 1.128 0 40 JDAB C[C@@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1cccc(S(N)(=O)=O)c1 12791639 SCSHKDDNFILXDV-CYBMUJFWSA-N 465.553 1.818 0 40 JDAB CN(C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)[C@H]1CCS(=O)(=O)C1 12805824 PLZHBJYZHUFYES-ZWKOTPCHSA-N 492.623 1.758 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1 12981213 FROUJSPQXASIBA-UHFFFAOYSA-N 460.560 1.099 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O 13097781 MJNGXISJAFTYSU-NRFANRHFSA-N 464.494 1.696 0 40 JDAB O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13165216 FRJUAKMVYMQVDK-UHFFFAOYSA-N 479.599 1.845 0 40 JDAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 13636448 SIJUSESDKZWDED-JOCHJYFZSA-N 499.999 1.826 0 40 JDAB CN(c1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1)S(C)(=O)=O 15544076 XCUBQPSNUBEQLA-IBGZPJMESA-N 458.536 1.900 0 40 JDAB CC(=O)Nc1nc(SCC(=O)NC[C@H]2CCCO2)[nH]c(=O)c1NC(=O)c1cccs1 17967531 RCRZGHDQLOUDDX-LLVKDONJSA-N 451.530 1.429 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 18077736 YGKUYTIWKMMRTN-ZWKOTPCHSA-N 462.503 1.184 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 18156287 KGXYEEZLBCDRSB-RTWAWAEBSA-N 467.526 1.627 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20031245 GKMZHCZLVIMDKJ-UHFFFAOYSA-N 473.548 1.022 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20033061 RAFIDCRARVVGMW-UHFFFAOYSA-N 479.624 1.970 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1S(=O)(=O)C(F)F 22063070 MIZQRFLXROCVRE-FQEVSTJZSA-N 465.434 1.851 0 40 JDAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O 22526938 KERRHLGQSGQBOA-UHFFFAOYSA-N 461.525 1.926 0 40 JDAB CN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 23082403 QCXYFBHNLOAYNK-UHFFFAOYSA-N 459.528 1.644 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)cc1 23231917 NCZUFFFDMBIHRD-UHFFFAOYSA-N 489.989 1.524 0 40 JDAB C[C@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 24970490 QKAPURMGJXPJIS-YJBOKZPZSA-N 476.555 1.779 0 40 JDAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1 31772815 HLOZLKQPVNGYNA-LJQANCHMSA-N 455.579 1.394 0 40 JDAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)N2CCOCC2)cc1OC 32768361 NULBFSQDNJUNOS-FQEVSTJZSA-N 492.598 1.620 0 40 JDAB Cc1ccnc2nc(C(=O)NCCN3C(=O)S/C(=C/c4ccc5c(c4)OCO5)C3=O)nn12 35213824 GLMSFQWJSJXPBK-OQLLNIDSSA-N 452.452 1.628 0 40 JDAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)CC1 36386309 GXPAQHLWZJQQJH-UHFFFAOYSA-N 477.587 1.206 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1ncccn1 56992072 LONDNHXLGAGDDX-UHFFFAOYSA-N 478.582 1.328 0 40 JDAB C[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 57773729 HNJDRKYMABUISG-FDDCHVKYSA-N 462.554 1.302 0 40 JDAB Cc1cc(S(N)(=O)=O)sc1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 58147669 RPLCBCLMFQZFEY-UHFFFAOYSA-N 463.534 1.116 0 40 JDAB Cc1cccc(N2CCN(CCNS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1 62406187 CEGQDINCPDEAEK-UHFFFAOYSA-N 492.667 1.880 0 40 JDAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCCC[C@H]3CNC(N)=O)cc2)cc1 69489051 MZFJNTJCPITXSR-INIZCTEOSA-N 467.569 1.974 0 40 JDAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 96305229 SCLPYIFEQNQUOE-FQEVSTJZSA-N 470.595 1.991 0 40 JDAB O=C(Cn1nc(-c2ccccc2)oc1=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 96924958 MGIGEHVYBWWKCY-LFIBNONCSA-N 451.464 1.751 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 100772633 ZIAIJGKAYMWSLZ-LFRCEIEQSA-N 484.594 1.293 0 40 JDAB CC(=O)Nc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C 100823776 ZNIMPODNEOBMDD-XTQSDGFTSA-N 474.564 1.960 0 40 JDAB CCOC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 101452043 SELFMECKQZVAPJ-MSZDEVHKSA-N 461.518 1.979 0 40 JDAB CC(=O)OCC[C@@]12C3C4[C@@H]5[C@@H]1n1c(=O)n(-c6ccccc6)c(=O)n1[C@@H]([C@H]45)[C@]32CCOC(C)=O 104287612 CQXVMXUXBKFUNN-ZKVLZBPCSA-N 451.479 1.295 0 40 JDAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)N1CCOCC1 106763094 HHVUSCYMWSOTGH-UYRXBGFRSA-N 489.550 1.592 0 40 JDAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222901519 OCQUZYRAISPOJH-OAHLLOKOSA-N 453.511 1.937 0 40 JDAB CN1C(=O)COc2ccccc2C/C=C/C[C@@H]2[C@H]1CCCN2C(=O)Cn1ccc(O)nc1=O 257238920 HNDACZPXHVCXJW-LOKLRBNOSA-N 452.511 1.348 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)COc3ccc(F)c(Cl)c3)CC2)C[C@@H]1NS(C)(=O)=O 257280304 OKIPXYIMZUEDOT-WMZOPIPTSA-N 464.943 1.308 0 40 JDAB NC(=O)C[C@H]1CN(C(=O)CCN2CCCC2=O)CC[C@@H]1Oc1cccc(Br)c1 257295342 QXXZBOHAQVZNKZ-YOEHRIQHSA-N 452.349 1.933 0 40 JDAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(C(N)=O)CC2)C1 408701135 RZDAQXWHVBGWBR-SFHVURJKSA-N 451.589 1.943 0 40 JDAB COc1ccc(CN2C[C@]3(CCN(C(=O)c4ncn(C)n4)C3)Oc3ccccc3S2(=O)=O)cc1 585091866 WNHPOPUFUOVFNJ-HSZRJFAPSA-N 483.550 1.692 0 40 JDAB CC(C)OCc1nc([C@@H](C)NS(=O)(=O)c2ccccc2S(=O)(=O)N2CCCC2)no1 1561624240 CAZYVYVVIWAWGP-CQSZACIVSA-N 458.562 1.819 0 40 JDAB O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1 2975326 AOFGGTDOMCWXIY-UHFFFAOYSA-N 456.480 1.755 0 40 JDAB O=C(COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccccc1OC(F)F 3333882 BXXOWXIYYWJCRO-UHFFFAOYSA-N 486.449 1.910 0 40 JDAB COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1 8774765 FGPQHXPCZCZXMB-UHFFFAOYSA-N 477.326 1.218 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2cc(F)ccc2C)cc1 8825707 JUQSMURXXMCXAD-CYBMUJFWSA-N 451.476 1.941 0 40 JDAB COc1ccc(C[C@@H](NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccc(OC)cc2)cc1 9200240 VPXANOAGNZLOAB-HXUWFJFHSA-N 477.521 1.551 0 40 JDAB NC(=O)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)C1 9220130 JFWMKJHPNOWRQH-INIZCTEOSA-N 459.524 1.986 0 40 JDAB CC(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2ccccc21 9387080 ZBWGCEFYGJOJLQ-QFIPXVFZSA-N 487.534 1.105 0 40 JDAB COCCN(CCOC)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9438569 XNZYBEOSDQYQCU-UHFFFAOYSA-N 456.561 1.530 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nn(C)c(=O)c4ccccc34)CC2)c(C)c1 9466431 GZDVYROFENZINQ-UHFFFAOYSA-N 498.561 1.240 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 9529886 YGRPAVOOXYBWFD-HOTGVXAUSA-N 452.558 1.281 0 40 JDAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@]3(C)CCS(=O)(=O)C3)C2=O)cc1C 9704168 LASJOIXZVBHOFP-DNQXCXABSA-N 469.563 1.792 0 40 JDAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc2c(c1)OCCO2 9729233 IAXVNKVAWHRMKO-KRWDZBQOSA-N 475.592 1.977 0 40 JDAB Cc1cc(C)n2nc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3N(C)C)nc2n1 12522605 WQBNFUUVKOJVPY-UHFFFAOYSA-N 463.589 1.788 0 40 JDAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)[C@H](c1ccccc1)N1CCOCC1 12601514 APEFEMDXWIWUBL-WMZHIEFXSA-N 492.667 1.633 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 12908444 UHKAABXHBWPMSI-UZLBHIALSA-N 469.585 1.499 0 40 JDAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2ccccc21 12995819 NKSQFHHLYJWAAK-UHFFFAOYSA-N 456.568 1.973 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(=O)[nH]c1=O 13042113 RZTKKUMFZPFTDY-VWLOTQADSA-N 498.584 1.765 0 40 JDAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13120825 GPDDDAZTLRCQTM-GOEBONIOSA-N 485.609 1.359 0 40 JDAB CN1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c2)CC1 13145827 OKQSPXYBHUNUSC-UHFFFAOYSA-N 475.523 1.189 0 40 JDAB CCOC(=O)/C=c1\s/c(=C\c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)N1C[C@H](C)C[C@@H](C)C1 16045036 ZUOGVQJKAAMIDL-IWRSEMDYSA-N 488.606 1.604 0 40 JDAB CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N4CCN(c5ccccc5)CC4)OC(C)(C)O[C@H]3[C@@H]2O1 16605460 ZEXXUWJZHBBSKF-IWQHBPENSA-N 484.571 1.468 0 40 JDAB O=C(c1cc2ccccc2[nH]c1=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19079715 BVIFKOJCXOCFPC-UHFFFAOYSA-N 455.521 1.680 0 40 JDAB C[C@H]1Cc2cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)ccc2N1S(C)(=O)=O 20002310 RUYUKEHALPESRK-AWEZNQCLSA-N 469.610 1.605 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 20031580 DSJSBCVIOLBYMD-OAQYLSRUSA-N 473.576 1.540 0 40 JDAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N(CC)CC)cc2)c1 22228006 MOGDXPHKFKSYTQ-UHFFFAOYSA-N 497.639 1.996 0 40 JDAB CSc1nc2nc(C)c(CC(=O)OCC(=O)NCc3ccccc3CN3CCOCC3)c(C)n2n1 22988599 NPNAAXSLXGGBMI-UHFFFAOYSA-N 498.609 1.697 0 40 JDAB CC(C)CN(C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23325357 MOVRZYRXWLSTFB-UHFFFAOYSA-N 491.614 1.790 0 40 JDAB COCCNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 27914521 POZIIWKQWBRAAT-UHFFFAOYSA-N 460.556 1.452 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)n(C)c1 29169858 FXCHTHDQJUVSOC-UHFFFAOYSA-N 492.598 1.671 0 40 JDAB NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1 32889832 CXYVMBULFIOKML-LJQANCHMSA-N 455.515 1.095 0 40 JDAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NC1CCN(S(=O)(=O)CC)CC1 32907641 MVHABUVFCHSNRA-QGZVFWFLSA-N 470.617 1.214 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(F)cc4)c(=O)c3s2)C1 33141239 IJADDPULIKKUTC-CYBMUJFWSA-N 458.519 1.983 0 40 JDAB CCOC(CNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCC 56945600 WRHMROJOXLSIML-HXUWFJFHSA-N 476.549 1.914 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 102473779 VGXGGOYZQNRSJP-HUUCEWRRSA-N 469.510 1.363 0 40 JDAB COc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 226823427 PXHGNVFUKLVMON-UHFFFAOYSA-N 456.684 1.497 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 247828672 KHUAMRHIACJIPJ-FIXDAVPBSA-N 451.454 1.420 0 40 JDAB COc1ccc(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1OC 260907954 UWSJCBVFEKPBQX-ZBFHGGJFSA-N 450.513 1.815 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 408658373 RESOQRQOIQRSLE-OAHLLOKOSA-N 485.493 1.778 0 40 JDAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCc2ccccc2)cc1 1379487 QQAHGUFCSRVFME-FQEVSTJZSA-N 465.597 1.449 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@H]3CC[C@]3(C)C(=O)CC[C@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O 8789973 GUDKVGOOQSWBLK-IZWLFHCUSA-N 473.566 1.434 0 40 JDAB biogenic COc1ccccc1C1=NO[C@@H](Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)C1 9144959 ZFNBPRAMHORQGW-MRXNPFEDSA-N 475.509 1.643 0 40 JDAB C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9838126 BXOINRSZPLRMCT-ZDUSSCGKSA-N 454.526 1.524 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1)NC1CC1 12541747 YYOCBLVZOLWHJL-UHFFFAOYSA-N 478.521 1.802 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCc1ccc2c(c1)OCO2 12676573 XDHABOLKJRIOHS-UHFFFAOYSA-N 489.550 1.199 0 40 JDAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 12815019 ZUEUJXMUHUVJHB-OSPHWJPCSA-N 452.511 1.896 0 40 JDAB C[C@@]1(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)CCS(=O)(=O)C1 13120629 BCECGLSAASFNLP-LJQANCHMSA-N 487.625 1.788 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CC1 13721518 BTSSXYNPMYKFDP-SFHVURJKSA-N 457.593 1.743 0 40 JDAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 16685447 GYAXRBLAKTZMBV-NQIIRXRSSA-N 480.546 1.851 0 40 JDAB COc1ccc(CNC(=O)[C@H]2O[C@H](CCN3CCN(c4ccccn4)CC3)CC[C@@H]2O)cc1 30879380 IJWGQYVBLSOWRM-FIXSFTCYSA-N 454.571 1.827 0 40 JDAB biogenic,in-vitro CC1(C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H](C(=O)O)n3cnc4ccccc4c3=O)[C@@H]2N1O 31165610 GVRDYBOOMKTYKH-NYDSKATKSA-N 450.451 1.456 0 40 JDAB biogenic,in-vitro C[C@H](Oc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 34865531 WYKKYJHHQBQJBK-HOCLYGCPSA-N 470.544 1.721 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2C)CC(=O)N3)CC1 38828238 CFISGLQQZWPLQX-HNNXBMFYSA-N 453.499 1.922 0 40 JDAB O=S(=O)(NCc1cccc(CN2CCOCC2)c1)c1ccc(S(=O)(=O)NC2CC2)cc1 40149716 WGEPFTAXYKAGIB-UHFFFAOYSA-N 465.597 1.438 0 40 JDAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)cc1C(=O)N1CCOCC1 44840742 CGAWLUYKOVGUSS-UHFFFAOYSA-N 456.524 1.832 0 40 JDAB NC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)c3ccc(OCCN4CCCC4=O)cc3)C[C@H]2O)c1 257229153 FWWLMHNNIAFAOI-DHIUTWEWSA-N 476.533 1.799 0 40 JDAB Cn1cnc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)ccc21 257267924 MJMBYAWBOGRPSC-XMSQKQJNSA-N 452.515 1.100 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1OC 408650806 CAIRJBFRPIPZKO-MRXNPFEDSA-N 455.467 1.687 0 40 JDAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 590419555 VHFJXERZEQYWBV-ZWOKBUDYSA-N 455.577 1.647 0 40 JDAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)Cc3ccccc3F)CC2)CN1 643566590 TWNVATCJZNCKLW-FCHUYYIVSA-N 470.541 1.840 0 40 JDAB CC[C@H](C)n1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 2665152 HNMALRLLDYUYHB-KBPBESRZSA-N 496.615 1.613 0 40 JDAB NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12 2968622 KPVHJWCOALJTTQ-HNNXBMFYSA-N 465.491 1.299 0 40 JDAB CC(=O)OC[C@H]1O[C@H](Sc2ccccn2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1COC(C)=O 5225148 YNJGUOWSHMZCGU-APQLOABGSA-N 455.485 1.504 0 40 JDAB Cc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1 8952473 GLJYUVVJKKCOGG-CVDCTZTESA-N 450.583 1.925 0 40 JDAB biogenic COC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C2)CC1 9048054 WFTUADBOOKBPFB-QGZVFWFLSA-N 451.545 1.457 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCc3nnc4ccccn34)CC2=O)cc1 9417729 KXGOEAKHDUJZDL-MRXNPFEDSA-N 470.555 1.429 0 40 JDAB O=C1CCC(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)=NN1c1c(F)c(F)cc(F)c1F 9491103 LCSDDVUFLYJXMB-VXGBXAGGSA-N 491.463 1.921 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 10233462 YHLUVQUDHQVJDR-UHFFFAOYSA-N 498.952 1.796 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 12656973 ZNSJKSGSZMLRQF-OQYVTVKQSA-N 486.473 1.238 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCNC(=O)NC1CCCCC1 12773210 DIRPTGCOULUSDJ-UHFFFAOYSA-N 468.576 1.677 0 40 JDAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12855420 VSULXIGHWXYWHH-HXUWFJFHSA-N 494.577 1.882 0 40 JDAB Cc1noc(C)c1CC(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12873066 AWZCTHDMUFKRRS-OAHLLOKOSA-N 451.501 1.425 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(=O)[nH]c1=O 13038964 NOCRXWJMNNHTLK-UHFFFAOYSA-N 484.601 1.366 0 40 JDAB COC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)cc1 13689807 YQGPWCLVDFLPLV-GFCCVEGCSA-N 468.509 1.595 0 40 JDAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1 15972450 QXYVMUHKWBRZGT-DFVSYVKXSA-N 460.328 1.855 0 40 JDAB COc1ccc(CNC(=O)[C@H]2CS[C@@](C)(C(=O)NCc3ccc(OC)cc3)N2C(=O)CO)cc1 16000899 LSMHLOXPVFVJQQ-YKSBVNFPSA-N 487.578 1.289 0 40 JDAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 22252839 LXGPMBCPPZTWJO-UHFFFAOYSA-N 457.530 1.389 0 40 JDAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O 22913773 PFNDMSMJYQHLCG-SIKLNZKXSA-N 466.579 1.525 0 40 JDAB Cc1sc2nc(CN3CCN(CC(=O)NC(=O)Nc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C 22925416 OUBKTDKANPSVDG-UHFFFAOYSA-N 498.565 1.796 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(-n3nnc(C(=O)N4CCOCC4)c3N)cc2)cc1 33435994 ZZSQPWNRMWGNCP-UHFFFAOYSA-N 458.500 1.131 0 40 JDAB O=C(O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 34704159 JKTMZICCPXRFGQ-UJMXGEILSA-N 493.557 1.403 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c(C)c1 40013527 JETKBFNRUMRHCW-UHFFFAOYSA-N 498.627 1.500 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)cc1 95483185 ZIKQSFSQLWNCDD-NRFANRHFSA-N 476.533 1.924 0 40 JDAB CS(=O)(=O)c1ccc(-n2nnnc2COC(=O)C2CCN(C(=O)COc3ccccc3)CC2)cc1 95954547 CCKNIFPAMBPRGL-UHFFFAOYSA-N 499.549 1.427 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)C1=O 96544280 XDMFBKNDQBDEEC-XUUSCSPLSA-N 479.518 1.701 0 40 JDAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)C2=O)c(C)c1 102988071 NQGHFLHYTCDLKB-HXUWFJFHSA-N 485.562 1.713 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1 222667601 TVBWPJMNBQIJBF-UHFFFAOYSA-N 455.558 1.609 0 40 JDAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CNS(C)(=O)=O)CCO2)C1=O 643556802 POSWFQUYNZUVCF-XMMPIXPASA-N 495.642 1.567 0 40 JDAB CN1CCOc2ccccc2C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC1=O 643570106 KNZDPNFPPQJWAA-IBGZPJMESA-N 483.521 1.700 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3F)c2=O)=C(C(=O)OC)[C@H]1c1ccccc1F 2056673 VGKBGCBLZFPELL-NIFLVVHWSA-N 484.480 1.438 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccc(F)cc1 2635886 MZAVRUFKGIKALF-UHFFFAOYSA-N 470.906 1.973 0 40 JDAB CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)COc4ccccc4)CO[C@H]23)c1 4147652 VNMDPYNFZLJUIK-SEIRJHJZSA-N 466.498 1.434 0 40 JDAB biogenic,in-vitro Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cc1csc(N2CCCC2=O)n1 9365772 KYSLZESSXVRQLR-MRXNPFEDSA-N 465.601 1.644 0 40 JDAB COc1ccc(CC(=O)NC[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1 9391800 UZPDFDKFWVULQH-QGZVFWFLSA-N 462.524 1.215 0 40 JDAB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O 9465839 DWXVKTMLPFWVHI-UHFFFAOYSA-N 488.610 1.509 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)cc1 9600152 HLDALEZRYGFJDW-ZDUSSCGKSA-N 485.613 1.428 0 40 JDAB Cc1noc(C)c1CCC(=O)N(C[C@@H]1CCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9613992 WXFOZHROEHTRAF-SFHVURJKSA-N 467.526 1.917 0 40 JDAB COCCN(C(=O)COC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9980196 CTKUJWDHYLGZMF-UHFFFAOYSA-N 452.467 1.004 0 40 JDAB COC(=O)Cn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 10830937 NWSKZYOZBONZOF-INIZCTEOSA-N 493.607 1.620 0 40 JDAB O=C(CSc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 11975726 XRAQZTFJKZCLBI-UHFFFAOYSA-N 475.552 1.126 0 40 JDAB CCc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)cc3)c(=O)[nH]2)s1 12033249 SATONLOMSSRNAB-UHFFFAOYSA-N 461.529 1.758 0 40 JDAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 12623525 OQDZRLVPLKRHKB-DOTOQJQBSA-N 498.652 1.105 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCN(c2ccncc2)CC1 12772235 IDDMJRQXPGTZEK-UHFFFAOYSA-N 486.594 1.992 0 40 JDAB COc1ccc([C@@H](c2c(O)n3c(nc2=O)SCC3)c2c(O)nc3n(c2=O)CCS3)cc1OC 16946199 MANRQWWAAPSHLX-CYBMUJFWSA-N 488.547 1.620 0 40 JDAB CNc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1 17979927 RTBMJUYZRDMIIY-UHFFFAOYSA-N 475.600 1.842 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1 20517617 BFQBLASEEQFEEV-UHFFFAOYSA-N 490.564 1.909 0 40 JDAB C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1 22610400 PAKSOHIBNIDEIY-QGZVFWFLSA-N 480.525 1.543 0 40 JDAB COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccs3)N2C)CC1 22923532 LFFVPMAXGLFJGF-DSKINZAPSA-N 462.616 1.313 0 40 JDAB biogenic,in-vitro Cc1cc(N2CCN(C(=O)CSCc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)n2ncnc2n1 30659730 LMPSZQXNYUKKSK-UHFFFAOYSA-N 496.622 1.801 0 40 JDAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 32876611 RJUMJFLSGSHWPT-HXUWFJFHSA-N 456.572 1.535 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NCc1cccs1 33462793 GGXBOWDQMLOFOV-WWZUAIBISA-N 486.571 1.231 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 35392987 KVQQPUUJQPHALT-LJQANCHMSA-N 497.664 1.270 0 40 JDAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)C1 60059839 SINYPNGHYXTJJT-OKILXGFUSA-N 452.515 1.639 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 67204987 XBXABAKYCJIQIK-JOCHJYFZSA-N 499.612 1.672 0 40 JDAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4ncccn4)CC3)=C2C(=O)OC)ccc1O 67285750 KAOXJAXXGNMAJG-HXUWFJFHSA-N 468.514 1.184 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)NCc3ccccc3)C2)cc1 85420694 YUDYEIKVJQHWID-IEBWSBKVSA-N 459.568 1.917 0 40 JDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 100772776 BFFAQLJHVQCQBQ-SIRPWMCASA-N 457.568 1.409 0 40 JDAB CCOP(=O)(OCC)[C@H]1OC[C@@H](O)[C@@H]([C@@H]2O[C@H](P(=O)(OCC)OCC)OC[C@@H]2O)O1 104211886 FTEWMJLNVMEBBK-ZMLDCZPUSA-N 478.368 1.638 0 40 JDAB COc1cccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 224744792 CINQICCXVVXBPK-SFHVURJKSA-N 461.584 1.998 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)OC[C@@H]1n1cc(F)c(O)nc1=O 257229079 FWPSBHNEPBQOND-RDPSFJRHSA-N 497.527 1.720 0 40 JDAB Cc1ccc2[nH]c(CCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(O)nc3=O)CO4)nc2c1 257274611 NLWFWJLNOKDKFA-NTKDMRAZSA-N 499.543 1.979 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4cnccc4Cl)[C@@H](O)[C@H]3O2)cc1 604381899 UHCUTCNCTGHZPY-JOCFFJSCSA-N 461.946 1.826 0 40 JDAB biogenic,in-vitro Cn1cccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c1=O 1565556590 WNJOPSCVGPGJQX-BKMJKUGQSA-N 458.518 1.818 0 40 JDAB CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 2133784 QYQWWRVZUNYMAM-UBMONXIWSA-N 492.525 1.703 0 40 JDAB biogenic CCOC(=O)c1c(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)sc(CC)c1C 3502264 JHLSZJFIKCLHST-UHFFFAOYSA-N 473.507 1.981 0 40 JDAB Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1S(=O)(=O)N1CCOCC1 9119808 BGPXEEKABXUCSK-UHFFFAOYSA-N 494.624 1.781 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9509837 ILOSAXMAUTVSFS-UHFFFAOYSA-N 495.579 1.240 0 40 JDAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)ccc21 9691409 UMDDZAVVDMVGDD-QHCPKHFHSA-N 453.520 1.975 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC 9806170 ZWTTXOBZSFKOID-LJQANCHMSA-N 489.594 1.640 0 40 JDAB COc1ccc(CCNC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)cc1OC 9907247 NVHZKRUSMNQVPJ-UHFFFAOYSA-N 459.518 1.867 0 40 JDAB Cn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1cccnc1 9961551 GCYVGFPMLJXKOR-UHFFFAOYSA-N 463.523 1.343 0 40 JDAB Cc1ccc(OC[C@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10386155 PRXGFRCAMOHIAU-MRXNPFEDSA-N 453.499 1.696 0 40 JDAB Cc1cccc(OCCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 12880126 YUDCPUZTLVASQU-UHFFFAOYSA-N 466.494 1.451 0 40 JDAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13031278 HVUDHRXHOWGXDB-OAHLLOKOSA-N 456.524 1.762 0 40 JDAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1 13085388 KINOQPQKQRLGNB-JOCHJYFZSA-N 489.594 1.721 0 40 JDAB CC(C)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)s1 13150761 OQVZRBGWILPBCV-UHFFFAOYSA-N 462.561 1.677 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@H](C)c2ccc3c(c2)OCO3)CC1 13164504 MAJMLKMXZDWAOQ-CYBMUJFWSA-N 450.517 1.204 0 40 JDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 13164918 MJEUTFFXHINQLW-ZLOXQWCVSA-N 450.451 1.946 0 40 JDAB C[C@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)Nc4ccc5c(c4)OCO5)c3c2)C1 14735308 AFJUYKLLKOJLDY-AWEZNQCLSA-N 473.511 1.648 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15958631 GTSCOLQJGCZSNV-BKJGLDIHSA-N 496.907 1.317 0 40 JDAB biogenic Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959239 NUECCNYFQWXVIR-GJBMREDPSA-N 453.926 1.992 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)cc1 15981948 YNCOWJDTNAWQPA-RTBURBONSA-N 461.540 1.078 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 16022095 XHTCCVSZASATDB-WEFZHDDSSA-N 499.951 1.701 0 40 JDAB C[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 16286835 PNFSBLYZOFQIOK-OAQYLSRUSA-N 489.326 1.794 0 40 JDAB CCOCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 19941015 LJOLELYEXDYBBH-UHFFFAOYSA-N 492.642 1.981 0 40 JDAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C(N)=O 20416343 HMLVZAOVBWEWIV-UHFFFAOYSA-N 492.558 1.750 0 40 JDAB CC(C)CN1CCO[C@H](CNC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)C1 32899339 OLDWJBALNCHKAN-MRXNPFEDSA-N 488.614 1.257 0 40 JDAB COc1ccccc1N1C[C@H](C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)CC1=O 35338881 ZIMIXSYGEZAGSS-QGZVFWFLSA-N 454.502 1.970 0 40 JDAB CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(C(=O)c3cccn(C)c3=O)CC2)cc1 44001129 FNDPLMIKQLDQTH-UHFFFAOYSA-N 473.595 1.779 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC)cc1)C(=O)N2 64965701 ASFVSKNBOLHIDO-UHFFFAOYSA-N 457.508 1.582 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 84525342 XOHPSJYKOPNQRF-WOJBJXKFSA-N 472.501 1.855 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCCN)c3)CC2)OC[C@@H]1n1ccc(O)nc1=O 257242167 IBJKCCFUBRGVOS-CVDCTZTESA-N 472.542 1.064 0 40 JDAB CCN1CCN(C(=O)c2nnc3n2CCN(C)C32CCN(Cc3ccc(F)cc3)CC2)CC1 306129762 IMDXTPSGGZVMEW-UHFFFAOYSA-N 455.582 1.632 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)c(F)c1 408695108 PMJYLLKWMQIMBO-UHFFFAOYSA-N 489.522 1.390 0 40 JDAB CC(=O)OCC1(CC(=O)N2CCOCC2)CCN(C(=O)Cn2nc(C(F)(F)F)cc2C)CC1 585294118 ODEWLMRLZIQJOT-UHFFFAOYSA-N 474.480 1.631 0 40 JDAB Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)NC3CCCCC3)n2C)n(C)c1=O 1073998 RZMUZKFDZXCPER-UHFFFAOYSA-N 481.582 1.921 0 40 JDAB biogenic CCOC(=O)[C@H](O[C@@H]1O[C@@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1 4683262 SFCJVYCHLCQORS-ZSJURYQCSA-N 496.465 1.000 0 40 JDAB COc1cc2c(cc1OC)[C@@H](O)[C@](O)(CO)[C@H](C(=O)O)[C@H]2c1cc(OC)c(OC)c(OC)c1 4720834 XUCBEPRXAGBDCB-VKUXKFIQSA-N 464.467 1.333 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281157 YMDWIPJMKCVISU-OAQYLSRUSA-N 467.530 1.648 0 40 JDAB CC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O 8681555 SAVSLMGBKQKUAV-OAGGEKHMSA-N 475.464 1.348 0 40 JDAB COC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C 8685879 FXPXVTPHAMROOQ-UHFFFAOYSA-N 458.529 1.890 0 40 JDAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1 8898152 GXPFAMPSJSMJOK-UHFFFAOYSA-N 476.580 1.666 0 40 JDAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9201568 LFUBJYKXFRMAJT-JCGIZDLHSA-N 477.539 1.148 0 40 JDAB O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9284567 FAYHNHCCUHWTHN-IBGZPJMESA-N 462.480 1.029 0 40 JDAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9336649 IFQXDMIDBNRYSB-HNNXBMFYSA-N 483.641 1.754 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)NCC1(N(C)C)CCCCC1)c(=O)n2Cc1ccccc1 9338049 KAWSNBDVPPXNKJ-UHFFFAOYSA-N 466.586 1.809 0 40 JDAB CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9464451 DESOGBHYVCPLTP-HXUWFJFHSA-N 499.527 1.990 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)c(C)c1 9519495 GLLOLDHWNOLMRM-LJQANCHMSA-N 460.556 1.177 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9577865 BFXPCIYBZOQNIQ-HXUWFJFHSA-N 479.530 1.312 0 40 JDAB O=C(Cn1cnc2ccccc2c1=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9633480 GCAKERAQOOXADM-UHFFFAOYSA-N 469.519 1.997 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9637616 OUTADZJSWPKNLR-UHFFFAOYSA-N 474.583 1.263 0 40 JDAB COCCN(C(=O)CSc1nc(-c2ccccc2F)n[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9837142 SOEZMWMOCRIOLY-UHFFFAOYSA-N 491.549 1.471 0 40 JDAB CCN(c1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1)S(C)(=O)=O 12745825 WEQHIGAZHKQPJX-JOCHJYFZSA-N 497.537 1.098 0 40 JDAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)N1CCN(C(=O)c2ccccc2F)CC1 12788519 STPPZBNCAKDEPN-UHFFFAOYSA-N 495.338 1.963 0 40 JDAB O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14245633 AMSXXVNSAKDTKD-UHFFFAOYSA-N 464.544 1.291 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1 15087026 UMGDGCMSNUHLQM-UHFFFAOYSA-N 466.585 1.772 0 40 JDAB COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 15722056 DBBGYDMATYKUOH-PMACEKPBSA-N 469.542 1.445 0 40 JDAB in-vitro COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccs5)CC4)ncnc32)cc1 15884180 SEJNBOULQMKABO-UHFFFAOYSA-N 457.541 1.792 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 16012013 MAGHCENZLGOWSY-RSOWOLOUSA-N 482.924 1.453 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nn(CN3CCN(CC(=O)NCC(C)C)CC3)c(=S)n2c1 22194221 IBHQMXXMKREGDJ-UHFFFAOYSA-N 497.691 1.243 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)O2 38831845 KXBYJWWBQRPTLL-JOCHJYFZSA-N 459.568 1.671 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)N2CCN(Cc3nnc(-c4ccc(Cl)cc4)o3)CC2)C1 40149533 AEDHVZDIFLDNLP-HNNXBMFYSA-N 460.965 1.025 0 40 JDAB CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@](C)(O)C3 100062448 CBBMPSOESPMWIC-OBBNKRJHSA-N 468.631 1.965 0 40 JDAB biogenic,in-vitro CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 100772652 LIGPOFQPSUGLLW-ZXLDYLNASA-N 471.595 1.799 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)cc1 102442295 NSNBELDHQXAFNB-RBUKOAKNSA-N 451.439 1.804 0 40 JDAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225057149 FXEKWWMLJMGVPX-KRWDZBQOSA-N 457.552 1.817 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408668053 USXZJJYNCJJUFW-CJBVTVNNSA-N 453.495 1.958 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)cc1OC 409198156 YOINCJVMLNJDQJ-UHFFFAOYSA-N 477.583 1.378 0 40 JDAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575426554 VNZHETUKWFLKCI-RBUKOAKNSA-N 468.553 1.002 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@@H]3OCCS(=O)(=O)N(Cc4cccc(F)c4)[C@@H]3C2)cc1 1534645857 MHLNQMJGUFYKSE-UXHICEINSA-N 470.544 1.438 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(S(=O)(=O)C(C)C)C2 1549167047 KZVUWDQKPHXXNQ-FQEVSTJZSA-N 462.616 1.201 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccccc1 6551767 WNELWRZILWQNBW-JOCHJYFZSA-N 453.499 1.327 0 40 JDAB COc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1O 8716682 VPTYOXPKWYDHTF-UHFFFAOYSA-N 478.552 1.623 0 40 JDAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1 8868646 DKKXAIRZSCVHQQ-LLVKDONJSA-N 463.990 1.815 0 40 JDAB C[C@@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 9056655 ULPVSYJUXPXPLT-OAHLLOKOSA-N 460.494 1.563 0 40 JDAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 9169023 LJGGWBNMRBTOLK-HSZRJFAPSA-N 454.483 1.430 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1 9708527 VJSSRQCLMZCRBR-UHFFFAOYSA-N 458.583 1.959 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1 10661416 SEWMSEONTULJDX-UHFFFAOYSA-N 459.528 1.384 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 12467503 NDJMNGWHZKCDSI-GOSISDBHSA-N 487.538 1.885 0 40 JDAB O=C(COc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12803103 YIUJJJLVFHQEQR-UHFFFAOYSA-N 450.488 1.899 0 40 JDAB COC(=O)c1cc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)ccc1OC 12940811 WJVBKUGESWBUKW-UHFFFAOYSA-N 465.528 1.804 0 40 JDAB CCn1c(=O)c(=O)n(C[C@H](O)COCc2ccc(Cl)cc2)c2cc(S(=O)(=O)N(C)C)ccc21 12943876 PONJAAJAKAPOHE-KRWDZBQOSA-N 495.985 1.665 0 40 JDAB NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 13031413 WEXOMEJHZPXBJW-UHFFFAOYSA-N 470.473 1.749 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)c1 13039468 HXRQWEQKKCUHBJ-UHFFFAOYSA-N 472.611 1.659 0 40 JDAB COCCN(C(=O)CN[C@H](C)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13039945 HAAVZGDKRILIEK-CQSZACIVSA-N 451.955 1.758 0 40 JDAB CSCC[C@@H](C(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O)N1C(=O)c2ccccc2C1=O 13114922 XQYLOIFNBWTUGR-DRGVTQIHSA-N 458.540 1.936 0 40 JDAB CC(=O)Nc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13505897 ZGXCZMPZJPQBHF-LJQANCHMSA-N 471.514 1.989 0 40 JDAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2)CC1 14240764 KRTBIXWTIHRPMB-UHFFFAOYSA-N 483.594 1.743 0 40 JDAB Cc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=O)N(C)C2=O)s1 16035955 DWLXKOQMVRJJLM-SJORKVTESA-N 468.579 1.917 0 40 JDAB biogenic CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)c1 16262640 GDQJCUSQNKWBHD-FQEVSTJZSA-N 489.985 1.959 0 40 JDAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 16292575 IHSVSGGHKXXDOL-UHFFFAOYSA-N 467.569 1.421 0 40 JDAB COc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O 20331876 BYGLMZVLDQXHAU-UHFFFAOYSA-N 461.540 1.534 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C(=O)Nc3nc(C)cs3)C(C)C)c(=O)c2cc1OC 20761640 VTHLOAIPYPKUSY-SFHVURJKSA-N 459.528 1.958 0 40 JDAB biogenic CCc1ccc(N2C[C@H](C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)cc1 23080189 JVQICGJDDHCCCB-MRXNPFEDSA-N 470.526 1.127 0 40 JDAB CCn1nc(C)c(CCC(=O)N2CCC[C@@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)c1C 57730191 CXSBLIUVWHSAQM-MRXNPFEDSA-N 459.576 1.700 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286111 CPHDADIXOPHIOZ-IBGZPJMESA-N 458.469 1.748 0 40 JDAB C[C@H](C(=O)NCc1ccccn1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222818429 FMAWTCTWZBGYGN-OAHLLOKOSA-N 452.964 1.660 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223220807 FAGJDBGTUQWLLA-GOSISDBHSA-N 479.530 1.874 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(OC)c(OC)c1 225161147 FOCWGVKYSJEIHE-UHFFFAOYSA-N 478.567 1.982 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3cccnc3)C[C@H]21 1534612838 MZEGSBRRGSHLNJ-ZDXQCDESSA-N 495.605 1.360 0 40 JDAB CCn1cc(Cn2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)cn2)cn1 2733654 POVJWZIDWIMUJD-QGZVFWFLSA-N 460.564 1.229 0 40 JDAB COc1ccccc1CNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(N)=O)N2C1=O 2968532 OEVKNTKYEMKLMG-MRXNPFEDSA-N 451.508 1.579 0 40 JDAB CC(C)c1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1 6529949 WBQIDUPFRLKEDN-UHFFFAOYSA-N 457.512 1.288 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)C[C@@H](C)O1 8629530 KYVLAPQSQPQLNB-ZIAGYGMSSA-N 463.537 1.911 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(C)=O)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 8844369 MZXXWNWABKHVLS-AHJNKEMKSA-N 482.438 1.057 0 40 JDAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9125859 NGINGKNFURDNTL-UHFFFAOYSA-N 488.566 1.201 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1 9127755 XUNIUAYVCQYEIE-OAHLLOKOSA-N 474.564 1.954 0 40 JDAB COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9416067 AQSHHCLZNYFGGC-QGZVFWFLSA-N 450.538 1.903 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)c(Cl)c3C)[C@@H]2SC1 9431484 NNNKHRNWGWLUHD-LRDDRELGSA-N 478.861 1.084 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9577953 ONUIIQFUFQZOND-IBGZPJMESA-N 481.958 1.518 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(-n2cncn2)cc1 9672418 ANBJCIPIOPJDTE-UHFFFAOYSA-N 498.565 1.377 0 40 JDAB CCOC(=O)c1cc(C)n(CC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1C 9986522 HVUTVGNKVXLUBU-UHFFFAOYSA-N 490.582 1.806 0 40 JDAB COc1cc(CCNC(C)=O)c(NC(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC 12364294 OUSLTFYSQNFGRF-UHFFFAOYSA-N 454.483 1.185 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cncc(Br)c1 12599944 OJCRFXOFMUQBEA-UHFFFAOYSA-N 498.355 1.969 0 40 JDAB CSCc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)o1 12926670 LGTLOTMBDYWGMA-UHFFFAOYSA-N 458.587 1.993 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 13075459 JJHNCFGHQGXUON-QFIPXVFZSA-N 487.578 1.842 0 40 JDAB COc1ccc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)NCCCN1CCOCC1 14183443 OAAIHGMTBMVPAC-UHFFFAOYSA-N 459.568 1.899 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2cnn(-c3ccccc3)c2)c(=O)[nH]c1=O 14199393 DMUMZBUVFPYNGU-UHFFFAOYSA-N 474.521 1.727 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C[C@@H]1COc2ccccc2O1 15447103 ZYMOEACHHQWFGG-HXUWFJFHSA-N 459.568 1.432 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16013190 SBLZMJXTOYBWAV-DOGKRZLPSA-N 450.470 1.239 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CCc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 16848372 ZJKPVDFUDGSJLE-UHFFFAOYSA-N 480.593 1.840 0 40 JDAB CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21976043 JBGNOPQJPVATAN-UHFFFAOYSA-N 498.923 1.990 0 40 JDAB CC[C@@H](C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1 21976340 HKWSMYOAURBOMG-GOSISDBHSA-N 450.495 1.867 0 40 JDAB Cc1ccc(C)c(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1 22409257 BYMRMBGKXZWZQZ-UHFFFAOYSA-N 450.543 1.704 0 40 JDAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C[C@H]3CCCO3)cc12 22887967 GJBJWCCFUAKSBU-OAQYLSRUSA-N 481.601 1.645 0 40 JDAB COC(=O)/C=C/c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c(OC)c1 23027889 JHDFQHIUOPNOME-VQHVLOKHSA-N 474.491 1.221 0 40 JDAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2F)CC1 25776890 DRUNLPOMOJQHCS-JOCHJYFZSA-N 458.515 1.483 0 40 JDAB O=C(NC[C@@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 28881124 XEHWZWIKKPOWTC-CQSZACIVSA-N 452.916 1.931 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)NCc3ccco3)c(=O)c2cc1OC 32124388 YLOQDQWSUFNPHK-INIZCTEOSA-N 474.539 1.561 0 40 JDAB biogenic COc1c2c(c(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c3c1OCO3)CCN(C)C2 32124486 AMKMPWULCLKDOQ-UHFFFAOYSA-N 473.507 1.450 0 40 JDAB biogenic C[C@H](OC(=O)Cc1csc(N2CCCC2=O)n1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32745496 PBCNTGXLNNCORD-LBPRGKRZSA-N 451.526 1.999 0 40 JDAB O=C(NC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1)c1cccnc1 48342817 ZKTPRTDKIYXJHS-UHFFFAOYSA-N 492.623 1.839 0 40 JDAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 58159752 PKESUFKBFYGHHM-NRFANRHFSA-N 471.627 1.937 0 40 JDAB COC(=O)c1cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)ccc1Cl 100377232 PSFUCQBYNSURMM-IWLLQYOYSA-N 463.826 1.392 0 40 JDAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1O 100872088 OVDSQHZLEDMWIU-OENSEHNFSA-N 488.543 1.709 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 103516112 RWDBWHJLHHTLTG-AIBQHXCESA-N 469.925 1.831 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c3)C2=O)o1 107632884 YAJKYWINCXCHCA-MBGMWABPSA-N 489.393 1.928 0 40 JDAB CCCC[Sn]1(CCCC)O[C@@H]2[C@H](CO)O[C@H](n3ccc(N)nc3=O)[C@@H]2O1 196001081 USALKYCONOYHAU-GGBGMJAXSA-N 474.146 1.542 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222849334 MFABQQYULQLORR-OAHLLOKOSA-N 451.520 1.764 0 40 JDAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)cc1 408653613 JAQNKZHEKFKGDQ-AWEZNQCLSA-N 471.466 1.388 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(C1CCCC1)C2 514287678 XWADMGWVLDWQGP-CUDVDWHUSA-N 457.571 1.609 0 40 JDAB O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1cccnc1)CC2 1548889861 LFGBPGGTFZTTTO-UXHICEINSA-N 486.594 1.139 0 40 JDAB C[C@@H]1COc2ccc(Cl)cc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C 2037885109 ZPCISXNZPDJJFY-CCKFTAQKSA-N 487.940 1.880 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9394719 WIOJOEPAPAMFIL-UHFFFAOYSA-N 481.596 1.985 0 40 JDAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9728296 IOQLRNAKYJBHGH-HDICACEKSA-N 461.540 1.063 0 40 JDAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2S1(=O)=O 10188079 RUCUIANBJQFPHX-CYBMUJFWSA-N 487.519 1.449 0 40 JDAB Cn1c2c(c(=O)n(C)c1=O)[C@@](O)(c1ccc(Br)cc1)N=C1N(N)c3ccccc3N1C2 12324886 BGLJDBHDKHMUBS-NRFANRHFSA-N 483.326 1.110 0 40 JDAB Cn1c(=O)c2[nH]c(N3CCN(C(=S)Nc4ccc(F)c(Cl)c4)CC3)nc2n(C)c1=O 12652010 IJQDKCUQVIIDKU-UHFFFAOYSA-N 451.915 1.272 0 40 JDAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(I)cc3)CC2)no1 12758813 RMHPZMDOQBTLEI-UHFFFAOYSA-N 454.268 1.984 0 40 JDAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 14233674 XPEBAWPNRMLXSB-ZBFHGGJFSA-N 452.554 1.652 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NCCc2cccc(Cl)c2)cc1 14766242 SOQPUZLKUMVACQ-AWEZNQCLSA-N 481.958 1.867 0 40 JDAB Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CCNS(C)(=O)=O)cc3)CC2)c1 15544594 QMDYTPBZLRKMEI-UHFFFAOYSA-N 465.597 1.233 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 15958580 CKTMFWXZDIHQKN-HOKASXAUSA-N 462.506 1.190 0 40 JDAB biogenic CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(SCC)s2)c(=O)[nH]c1=O 21186230 GIAYIMJBOXGILC-UHFFFAOYSA-N 474.634 1.654 0 40 JDAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(NC(C)=O)cc2)N2CCN(C)CC2)cc1 22795678 BAMRXFUMHQLRLN-QFIPXVFZSA-N 453.543 1.697 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1cccs1)N1CCN(C)CC1 22931480 BAATVABLENEJHP-NRFANRHFSA-N 492.667 1.796 0 40 JDAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23873101 YJWOVSFVTBOQQS-HXUWFJFHSA-N 487.578 1.831 0 40 JDAB CS(=O)(=O)CC[C@H](C(=O)NC[C@@H]1COc2ccccc2C1)N1C(=O)c2ccccc2C1=O 29765318 RNJRTTDICLHMBR-DNVCBOLYSA-N 456.520 1.453 0 40 JDAB CN(C(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)[C@H]1CCCc2ccccc21 32557148 RHMDFXWRDRYKHP-AWEZNQCLSA-N 460.332 1.732 0 40 JDAB O=C1[C@H]2[C@H](C(=O)N1C[C@@H]1CCCO1)[C@@]1(C(=O)Nc3ccc(Br)cc31)N1CCC[C@H]21 35828097 QXYVMUHKWBRZGT-PWPRVGHASA-N 460.328 1.855 0 40 JDAB O=S(=O)(NCC[C@@H](O)c1ccc2c(c1)OCO2)c1ccc(N2CCCCS2(=O)=O)cc1 90612656 SOYXJLZLWXBDGE-GOSISDBHSA-N 468.553 1.747 0 40 JDAB CCOc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1 223380951 HZWSRSQETORGMQ-NSHDSACASA-N 474.586 1.995 0 40 JDAB Cc1ccc2c(c1)O[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)CN2S(C)(=O)=O 223871494 HNVIEEACTVZGTF-IFXJQAMLSA-N 452.554 1.803 0 40 JDAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(N2CCCC2=O)c1 224470955 GHONTGDUOFRBGX-UHFFFAOYSA-N 473.551 1.643 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)cc1 225677051 SHULAVJUJNABJR-UHFFFAOYSA-N 467.594 1.604 0 40 JDAB S=C(NCCN1CCOCC1)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1 225903905 HMLBLMGPEHACDX-UHFFFAOYSA-N 469.615 1.452 0 40 JDAB COc1cc(CN2CC[C@](O)(CN3CCN(C)CC3)C2)ccc1OCCN1CCC(C)CC1 585271282 DSXBTFZHXVSBIM-SANMLTNESA-N 460.663 1.990 0 40 JDAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1136427301 IOGIOIMLDHVNEF-KHEBXBECSA-N 456.586 1.162 0 40 JDAB CC(C)CCN1C[C@@H]2Oc3cc(C4CCOCC4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534611603 AHJYBSLZWKBBRU-XJUOHMSHSA-N 481.659 1.643 0 40 JDAB CC[C@H](C)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)[C@@H](C)O)[C@@H](C)CC 2356096494 LGIMTMVYELFFPP-MXARAGQXSA-N 470.655 1.486 0 40 JDAB Cn1cccc1C(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3428531 LHPFGFUZPIXOBH-UHFFFAOYSA-N 455.492 1.617 0 40 JDAB CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1OC(=O)CCC 3871789 CJGYSWNGNKCJSB-INKHSBHDSA-N 469.391 1.690 0 40 JDAB C[C@@H](C(=O)N1CCN(C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)CC1)N1C(=O)c2ccccc2C1=O 4141121 TYERUCBNKRDDKQ-HOTGVXAUSA-N 488.500 1.027 0 40 JDAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)s1 6088668 QFKKDVCVXWZHNZ-UHFFFAOYSA-N 453.575 1.998 0 40 JDAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2nc(C)no2)c(=O)c2cc3c(cc21)OCO3 8593850 DREBLQGLZJMINC-UHFFFAOYSA-N 465.422 1.279 0 40 JDAB CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O 8681552 SAVSLMGBKQKUAV-JYJNAYRXSA-N 475.464 1.348 0 40 JDAB Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)o1 9157416 NNAPVADNVYKPCP-UHFFFAOYSA-N 463.556 1.718 0 40 JDAB O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccccc1C(=O)NC1CC1 9284418 QGUVMXDULAQOTD-OUKQBFOZSA-N 457.508 1.651 0 40 JDAB CCn1cc(C(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3c(cc21)OCO3 9306225 GPSQJUKHBNWVCE-UHFFFAOYSA-N 477.521 1.614 0 40 JDAB CCOc1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 9446512 JZXKVXGXMBTXBV-UHFFFAOYSA-N 491.522 1.203 0 40 JDAB CN1CCN(c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)cc2)CC1 9469196 PGBLMMFOTIEYNC-UHFFFAOYSA-N 459.572 1.175 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)c(C)c1 9577863 ULMCRTVNEBGOKD-NRFANRHFSA-N 493.557 1.355 0 40 JDAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 9884571 LMIAPIDUNIQJAT-HXUWFJFHSA-N 495.985 1.644 0 40 JDAB CCOC(=O)O[C@@H](C)OC(=O)[C@H]1N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C 11592813 PFOLLRNADZZWEX-JFZQINABSA-N 465.528 1.296 0 40 JDAB C[C@H](O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)O 12759026 LPMMFLLUYCTOOZ-LKFCYVNXSA-N 472.869 1.710 0 40 JDAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1 12818892 JBIQNKDOIMAJRY-MRXNPFEDSA-N 465.528 1.734 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1C 12921507 PRFLUBJYXHFDFM-UHFFFAOYSA-N 454.578 1.903 0 40 JDAB CCCN(C(=O)COC(=O)c1c(C)cc(=O)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13109187 ONYKRHHSKRAMSC-UHFFFAOYSA-N 482.493 1.337 0 40 JDAB CCCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 13135901 PEMKPCHWBQKHNK-HNNXBMFYSA-N 461.569 1.627 0 40 JDAB CCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 13576781 ZUJIADOVEQWLPM-KBMIEXCESA-N 457.490 1.829 0 40 JDAB O=C(NCCCN1CCCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 14170477 XYBIEQZIMHJXRV-UHFFFAOYSA-N 471.023 1.847 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15957551 TULIUXKYVWOXJD-FAODYONGSA-N 468.897 1.145 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(C)(=O)=O 20488389 OLVNKCBYGAHQBU-UHFFFAOYSA-N 467.569 1.884 0 40 JDAB COc1ccc([C@@H](CNC(=O)c2ccc(CCNS(C)(=O)=O)s2)N2CCOCC2)cc1OC 22703219 XTPCBVHEIZZUDI-GOSISDBHSA-N 497.639 1.660 0 40 JDAB O=C(CN1CCN(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1)Nc1ccc(F)cc1 22934170 MOFIHLXJDJXPIY-HSZRJFAPSA-N 453.562 1.773 0 40 JDAB C[C@@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3Br)CC2)C1=O 23718702 QJJHMQXVKXIPJW-SFHVURJKSA-N 471.377 1.433 0 40 JDAB C[C@H]1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CCO1 25807453 CGJVUYKGUHZTIO-ZDUSSCGKSA-N 469.913 1.912 0 40 JDAB COCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(N3CCCC3)cc2C)c1=O 32899443 VUOAXNJRPKXGIC-UHFFFAOYSA-N 484.601 1.776 0 40 JDAB COC(=O)c1ccc(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)cc1 33939995 BUQOPWHNKSCMEU-AOINAHSXSA-N 481.549 1.712 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 34896556 IZRXTLZPWHMCKC-QDUSTFBWSA-N 487.525 1.869 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 35326297 MNMACVFUDVXMOM-UHFFFAOYSA-N 455.559 1.641 0 40 JDAB CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O 35877154 KYYNHGHVZPJXQA-NRFANRHFSA-N 462.506 1.699 0 40 JDAB CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(CC(=O)N4CCOCC4)CC3)c[nH]c2c1 36353988 GEKKSVUNQRNDGQ-QFIPXVFZSA-N 471.558 1.365 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)NCCc2c[nH]c3ccccc23)cc1 36365148 BAJYRMVRXNFBPA-NRFANRHFSA-N 454.552 1.714 0 40 JDAB CCOC(=O)C(NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)C(=O)OCC 36395958 YXVLVIPXENTDAD-UHFFFAOYSA-N 455.389 1.784 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)NC(=O)N[C@H]1c1ccccc1 103125918 PHOABRGESCXRAO-FIKGOQFSSA-N 481.505 1.742 0 40 JDAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c1 223015536 HUNRZVLKXXBSQZ-UHFFFAOYSA-N 455.558 1.010 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)O2 260941294 SINLAIPTXBQNRF-AUUYWEPGSA-N 452.554 1.803 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)c1ccc2c(c1)OCO2 408705607 JWIQFAWYZCWFNP-UHFFFAOYSA-N 478.479 1.783 0 40 JDAB COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(Cc2cccc(C(=O)OC)c2)C3)c1 514290040 RWPKBCAMJMECSD-BJKOFHAPSA-N 479.577 1.765 0 40 JDAB biogenic,in-vitro O=S1(=O)C[C@@H](N(CCNC(=S)Nc2ccccc2)C(=S)Nc2ccccc2)[C@@H](O)C1 575420888 KTKRDKIICPVIJP-MSOLQXFVSA-N 464.638 1.830 0 40 JDAB O=S1(=O)C[C@@H]2[C@@H](C1)N(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@H]1N2Cc1cccc(F)c1 575421199 NOTPRVLICDJDQP-YSFYHYPLSA-N 482.574 1.614 0 40 JDAB COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCc4ccc5c(c4)OCO5)[C@H]4CO[C@@H]3O4)c2cc1OC 1534639814 HMSAKJKDFQTBIE-FWKCKQQBSA-N 455.467 1.598 0 40 JDAB CCOC(=O)C1=C(COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)NC(=O)N[C@H]1C 8879641 BWWNBZNNRWJUEZ-HIXWQLQUSA-N 478.465 1.993 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2cccs2)n1N 9662415 DIFZXCADFDGJME-UHFFFAOYSA-N 494.624 1.781 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 9712096 QPVMBDPNEUTWOT-UHFFFAOYSA-N 457.516 1.002 0 40 JDAB CN(C)CCCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747478 ZQFVRKMAPVIOCR-QGZVFWFLSA-N 459.012 1.457 0 40 JDAB CSc1nc2nc(C)c(CC(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)c(C)n2n1 9781947 BQRGGMKKPRLBCF-LJQANCHMSA-N 482.566 1.659 0 40 JDAB Cn1c(CN(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc(=O)n(C)c1=O 11338846 GQNDNXJLSIGYMZ-UHFFFAOYSA-N 492.580 1.462 0 40 JDAB COc1ccccc1N1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)CC1 11859346 YULYZWGZDMKUEO-UHFFFAOYSA-N 495.579 1.281 0 40 JDAB CCOC(=O)C1=c2s/c(=C/c3ccccc3F)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccccc1F 12412910 BWRWOKHXSSNHOD-XCMFGDQWSA-N 498.507 1.828 0 40 JDAB CN(Cc1ccc(F)cc1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12676549 PPNAXUHUANNLBS-UHFFFAOYSA-N 477.558 1.952 0 40 JDAB C[C@@H](O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)O 12759021 LPMMFLLUYCTOOZ-YMTOWFKASA-N 472.869 1.710 0 40 JDAB Cc1ccc(NC(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 13020988 QYNMOUDFCBYNLX-UHFFFAOYSA-N 488.566 1.811 0 40 JDAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499206 RLQYUXOZMPIKIE-OAQYLSRUSA-N 456.547 1.886 0 40 JDAB CC(C)[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O 13549943 NLWWZKKUYOFSCJ-JOCHJYFZSA-N 464.522 1.960 0 40 JDAB COc1ccccc1/C=C/C(=O)N1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164592 ODUMVQBQOQEFSX-LEQVUBRHSA-N 462.550 1.774 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)NC(=O)N[C@@H]1c1ccccc1 14230042 IJFBDTUZBUJGGA-HXUWFJFHSA-N 487.534 1.965 0 40 JDAB COc1ccc(CC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)N1CCOCC1 15473873 SJBKIAZZVUJRDT-UHFFFAOYSA-N 489.594 1.973 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1sccc1C(N)=O 21741708 OHJUXNNPRSGZDI-UHFFFAOYSA-N 479.511 1.222 0 40 JDAB COc1cc(C(=O)NCCN2CCOCC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253747 WXQGJYFONOZVPL-UHFFFAOYSA-N 477.583 1.732 0 40 JDAB COc1ccc(OC)c(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1 22615607 IDYLUQKOYMIYQB-UHFFFAOYSA-N 482.541 1.105 0 40 JDAB CCOCCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952929 QGAIHBBWYJXLMU-UHFFFAOYSA-N 491.390 1.545 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 67286766 ZPEMEPWNWUGKPP-QFIPXVFZSA-N 496.568 1.877 0 40 JDAB CCn1cc(C(=O)NC[C@@H]2CCCO2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338607 UYUJMGAHYXUKEJ-IBGZPJMESA-N 475.615 1.940 0 40 JDAB C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@H](O)CO 165057239 QVKPEMXUBULFBM-SMDDNHRTSA-N 475.543 1.563 0 40 JDAB CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc(C)c1)S(C)(=O)=O 224255173 APURSYACXVINAC-OAQYLSRUSA-N 497.639 1.985 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)C4CCNCC4)C3)n2)[nH]n1 257325501 WTECZCDOWKVPBA-GOSISDBHSA-N 467.622 1.394 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O 408653615 JASDPNIHOMGBKM-HNNXBMFYSA-N 455.467 1.687 0 40 JDAB CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)N(C)c3ccccc32)C(C(=O)OCC)=C(N)O1 2482365 KXVPNYGLIFWDJO-QHCPKHFHSA-N 458.467 1.435 0 40 JDAB Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 2664626 ZMPLBBKHLBIREO-UHFFFAOYSA-N 493.014 1.938 0 40 JDAB COc1ccc(CNC(=O)CN(C[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1 4400519 FMAPPZWRMBYTPP-FQEVSTJZSA-N 493.557 1.437 0 40 JDAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H]4CS(=O)(=O)C[C@@H]4O)ccc23)cc1 8764752 ZKAIELXGYJZEOU-MOPGFXCFSA-N 459.476 1.122 0 40 JDAB biogenic CCc1ccc2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 8791189 JQESAXREDTUXNX-WGXFTBGVSA-N 491.500 1.763 0 40 JDAB biogenic O=C(NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Br)o1 9217458 BJXDXVRQJOAUHN-UHFFFAOYSA-N 488.335 1.834 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1 9341173 XVRASCRTVUJLQT-KRWDZBQOSA-N 486.594 1.867 0 40 JDAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9532840 RTDQEEQCLIRILO-NTKDMRAZSA-N 467.547 1.990 0 40 JDAB Cc1c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C 9587833 HLQNYIPXHWXJDA-BUHFOSPRSA-N 484.534 1.556 0 40 JDAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 9662389 JRJLYUFAYHUJHJ-WBVHZDCISA-N 496.925 1.417 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3C3CC3)cc2)c1 9783760 AKPKSXNADMDZQX-UHFFFAOYSA-N 473.540 1.639 0 40 JDAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(=O)[nH]c1=O 9789644 CKASCFMAVONFBM-UHFFFAOYSA-N 482.541 1.317 0 40 JDAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CN1CCc1ccccc1 9834096 MXFHSVHHQFQYNE-GOSISDBHSA-N 477.533 1.889 0 40 JDAB CCCc1cnc2c(c1SCC(=O)NCc1ccc3c(c1)OCO3)c(=O)n(C)c(=O)n2C 10216744 QBQRRJCNXYADFD-UHFFFAOYSA-N 456.524 1.722 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CC1 11692318 KFVWLODQGCNZSF-VXKWHMMOSA-N 496.564 1.592 0 40 JDAB Cc1c(C)c2ccc(OCC(=O)NCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)cc2oc1=O 11867025 WXQMVDVSDYDVFE-WXTAPIANSA-N 499.564 1.175 0 40 JDAB COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCNCC4)cc1)N(C)CC3)OCO2 12889820 XIENNWRRBCGZGL-HXUWFJFHSA-N 477.525 1.022 0 40 JDAB biogenic CC(C)CCN(C(=O)CN1C[C@@H](C)O[C@H](C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13060780 CUNRERIXVBFYJI-QZTJIDSGSA-N 457.575 1.655 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1OC 13733924 KSTZRCRCBXNEFK-LBPRGKRZSA-N 470.525 1.826 0 40 JDAB O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 16087650 NPDREEDYEMMGAF-UHFFFAOYSA-N 456.517 1.682 0 40 JDAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 18056863 KOFZUMKMHXOWPU-BGYRXZFFSA-N 454.527 1.261 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc4ccccc24)CC(=O)N3)CC1 19819012 UNCKOGPOCAOAKE-MRXNPFEDSA-N 460.494 1.689 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1 20676672 PWCCJGYORUMCPS-NRFANRHFSA-N 487.963 1.957 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC(=O)Cc1ccccc1 21763234 UWUACXXLVLVGQJ-UHFFFAOYSA-N 472.494 1.309 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)NC2(CCCCCC2)C1=O 22025285 RDBLHCHXECPELY-QGZVFWFLSA-N 451.593 1.894 0 40 JDAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(Cc2cccc(Cl)c2)CC1 22816534 NNDSGJCREONBIG-UHFFFAOYSA-N 469.977 1.466 0 40 JDAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c2C)n1 23130954 MPRXNZYXHIYYBI-UHFFFAOYSA-N 487.586 1.576 0 40 JDAB CCS(=O)(=O)N1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1 23143575 KPLDLFDZSZVLJB-UHFFFAOYSA-N 472.633 1.133 0 40 JDAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23990279 IYOBMSVVAWDACK-OAQYLSRUSA-N 491.635 1.209 0 40 JDAB CCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)C1=O 24833748 RZSZIBZCHGALMN-QHCPKHFHSA-N 455.515 1.359 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](CC(C)C)N3CCOCC3)CC2)cc1 26304369 WYZFPOCGBWCTJF-FQEVSTJZSA-N 482.647 1.848 0 40 JDAB O=C(c1ccc(O)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 30661330 RZRRYWZXGBHNJZ-UHFFFAOYSA-N 457.552 1.778 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O 35269268 YKOLTLUWYRPEKX-JYFCICGUSA-N 497.577 1.103 0 40 JDAB O=C1N[C@@H]2CS(=O)(=O)[C@H](CCCCC(=O)N3CCN(Cc4cccc5ccccc45)CC3)[C@H]2N1 35271306 DOBGQYRFEJDNNU-AKFKNWHVSA-N 484.622 1.891 0 40 JDAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 36384687 UVIRPCKUADLTSD-IHSQGBLNSA-N 495.667 1.563 0 40 JDAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)n(N)c(=O)c23)C1 36646190 UNLRWDOMNJIZER-JTQLQIEISA-N 479.609 1.675 0 40 JDAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCNC(=O)CCNC(=O)c1ccc(Cl)cc1 41157812 WTAYJQRLNKVKKF-LJQANCHMSA-N 459.930 1.867 0 40 JDAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NCCCOC)cn3C2CC2)CC1 51364307 BOTLPTGXGJJQQT-UHFFFAOYSA-N 488.560 1.927 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H](CC(N)=O)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1 64137085 DTLASVUMNJUMTB-OFERSUALSA-N 458.902 1.997 0 40 JDAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3cccc4c3n(c2=O)CC4)o1 96221294 PJGYPMJXOHAFIG-SFHVURJKSA-N 466.490 1.744 0 40 JDAB biogenic C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCCN)cc3)CC2)OC[C@@H]1n1cnc2c(N)ncnc21 257210969 BWXJMDIJEGYVAZ-CYFREDJKSA-N 495.584 1.524 0 40 JDAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNC(=O)COC(C)=O)c2)cc1 257271497 MYOUJVIRGLYLPH-RPWUZVMVSA-N 467.566 1.879 0 40 JDAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Br 408594591 UEPYNUIOQMCZER-ONNFQVAWSA-N 492.076 1.741 0 40 JDAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)NC[C@@H]2CCCO2)C(=O)N(C)C1=O 409379450 XTSABRGJXNRPGY-AWEZNQCLSA-N 450.492 1.528 0 40 JDAB O=C(CN(c1ccccc1)[C@H]1CCS(=O)(=O)C1)CN(c1ccccc1)[C@H]1CCS(=O)(=O)C1 575421953 JNXPAHRCGRXYOE-VXKWHMMOSA-N 476.620 1.943 0 40 JDAB CC(C)N1CCN(CC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)CC1 585287107 SWRUQJMFRLVKSZ-QFIPXVFZSA-N 452.983 1.218 0 40 JDAB O=C(Cc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 2192822 KGOSVSSHZGGXIN-FQEVSTJZSA-N 462.359 1.734 0 40 JDAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2656739 ATIXXPYXKZNPAE-UHFFFAOYSA-N 483.955 1.018 0 40 JDAB Cc1c(NC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 3189403 LEQOLWJNCYTSDL-UHFFFAOYSA-N 460.494 1.859 0 40 JDAB CN(C)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6198516 DNIBWCNLEHAOOE-UHFFFAOYSA-N 489.642 1.260 0 40 JDAB CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1 6546298 XZCJKEBDDVKLLL-GOSISDBHSA-N 493.561 1.872 0 40 JDAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 9130150 BBEFZABCVJFCCG-UHFFFAOYSA-N 454.508 1.814 0 40 JDAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1 9224125 OYXQWAHAMJQJQJ-UHFFFAOYSA-N 482.522 1.123 0 40 JDAB COc1ccccc1OCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9497507 OVDKODYHKKBIGH-UHFFFAOYSA-N 477.539 1.561 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1C 9577412 OXNPPUKYKZMKOY-FQEVSTJZSA-N 495.985 1.827 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 9764249 GJQZIZKEJRYXQW-HXUWFJFHSA-N 487.559 1.856 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 11317391 OCWPTMMGELBIDH-HSZRJFAPSA-N 452.467 1.565 0 40 JDAB CCN(C(=O)[C@H](C)OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)[C@@H]1CCS(=O)(=O)C1 12809361 HMRPSOZKPKAIAA-GXTWGEPZSA-N 458.920 1.605 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 13017950 QCXSPCIOTXSCLT-SJLPKXTDSA-N 469.991 1.344 0 40 JDAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)cc2)C1 14017096 CXQWHFGRTSUXHJ-HDICACEKSA-N 462.616 1.846 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 14247032 UWJAKZSOXLFIBP-UZSYQUHHSA-N 479.603 1.319 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[nH]c2=O)c1C 14507312 CNFSYDXGBJCQHC-UHFFFAOYSA-N 483.525 1.734 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2C)c(=O)[nH]c1=O 14655748 FKFQIOLDCFJLGS-UHFFFAOYSA-N 465.576 1.534 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969892 NAMMSLZIEDUSTO-SYSFZUQMSA-N 466.925 1.487 0 40 JDAB biogenic COCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 19940501 QGJTWDRSCCMWDC-UHFFFAOYSA-N 476.599 1.692 0 40 JDAB CCOCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 19940534 VQNNIUYVJQFALW-UHFFFAOYSA-N 490.626 1.735 0 40 JDAB CCN(C(=O)COC(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22030485 LRJUYPILOIBQGB-UHFFFAOYSA-N 480.521 1.705 0 40 JDAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21 24781639 MTDBDPCHNMYZBV-UHFFFAOYSA-N 453.568 1.875 0 40 JDAB C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 32901268 RNDWSSKTEZJCSR-OAHLLOKOSA-N 453.524 1.805 0 40 JDAB CNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c3s2)C1 33141082 BCEXSZVJFFGGGD-NSHDSACASA-N 462.482 1.732 0 40 JDAB Cc1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2N)cc1 33301840 SJHHEPOIHRUEGJ-UHFFFAOYSA-N 458.588 1.510 0 40 JDAB Cn1cc(C(=O)N2CCOCC2)c(O)c1-c1nc2cc(NC(=O)[C@@H]3CCCO3)ccc2n1C 36370040 KQXYZUJSSJOHKA-SFHVURJKSA-N 453.499 1.874 0 40 JDAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2C[C@@H](O)COc1ccccc1 56968139 KITQFTYVODAWMK-HXUWFJFHSA-N 490.564 1.185 0 40 JDAB CC[C@H](C)NC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 58174287 PGVXIJCRQOCFJE-HNNXBMFYSA-N 455.577 1.526 0 40 JDAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]54)[C@@H]32)ccc1O 169702452 OVDSQHZLEDMWIU-NJFOJBIISA-N 488.543 1.709 0 40 JDAB C[C@@H](C(=O)NCCCO)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222705251 UIWTXDNBGQASDQ-IBGZPJMESA-N 461.584 1.364 0 40 JDAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1 222740325 AOPYZWDOCXAMIU-GOSISDBHSA-N 461.584 1.663 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1 222795625 PVYPHGHPHQPWDP-UHFFFAOYSA-N 497.595 1.250 0 40 JDAB CCCNS(=O)(=O)c1ccc(CCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 222871332 CPRCMYXAWOMLRL-UHFFFAOYSA-N 467.613 1.711 0 40 JDAB CS(=O)(=O)Nc1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224305487 GCDZBEXNWCWFLN-UHFFFAOYSA-N 467.569 1.651 0 40 JDAB CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)CCN3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257283462 OYLIADNWUGSYMT-UBSPVUBISA-N 489.657 1.362 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc2c(c1)OCO2 408624780 UKMQUUCVYXCWHN-MRXNPFEDSA-N 475.523 1.729 0 40 JDAB NC(=O)[C@@H](NC(=O)c1cnc2c(c1)c(O)nc(=O)n2C1CC1)c1cccc(Br)c1 519920694 BFTPPLXFYRTWRG-AWEZNQCLSA-N 458.272 1.551 0 40 JDAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 9255969 FHJIDSSLTDKSLN-VGSWGCGISA-N 463.556 1.116 0 40 JDAB O=C(Cn1nnc(COc2ccccc2)n1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9256309 XDNWHEVGXOVPHO-UHFFFAOYSA-N 492.945 1.565 0 40 JDAB CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 9289318 FWKOKSRMSGNTNK-UHFFFAOYSA-N 481.596 1.495 0 40 JDAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9466643 YFZODSWLBOXEIO-UHFFFAOYSA-N 454.508 1.995 0 40 JDAB CCCn1c(CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2cc(S(N)(=O)=O)ccc21 9468665 AZTPLHSFEMPGKI-UHFFFAOYSA-N 493.611 1.033 0 40 JDAB CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1cc(-c2ccco2)on1 9576165 ASFJRHJYIRMUQW-UHFFFAOYSA-N 464.482 1.510 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)cc1 9600153 HLDALEZRYGFJDW-CYBMUJFWSA-N 485.613 1.428 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1OC 9600419 WSCWRERFXZFCFH-LJQANCHMSA-N 497.957 1.137 0 40 JDAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)N1CCNC1=O 9726715 UIDRUTYXDKJUDH-ZDUSSCGKSA-N 465.557 1.944 0 40 JDAB Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9831917 JBHAUZRSIIKONO-UHFFFAOYSA-N 483.550 1.884 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1 10232345 WWLZFXIPYAZDOI-GOSISDBHSA-N 466.410 1.923 0 40 JDAB CSc1nnnn1-c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 12526157 NPPSMBNLTJLOJU-UHFFFAOYSA-N 480.597 1.970 0 40 JDAB CCC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 12661152 DAYURJPHLJIOCM-XNBWIAOKSA-N 480.466 1.741 0 40 JDAB biogenic CNS(=O)(=O)Cc1ccccc1CNC(=O)CNC(=O)c1cccc(Br)c1 12896401 JICRKRVBGHTQEV-UHFFFAOYSA-N 454.346 1.545 0 40 JDAB COCCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 13510455 GRPXGDUFEDWQTN-UHFFFAOYSA-N 485.559 1.542 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 13541296 NIYWENHKSUWDEC-MAHOAKPVSA-N 469.925 1.958 0 40 JDAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14129060 KKOVYAAIOIQCDP-UHFFFAOYSA-N 474.583 1.563 0 40 JDAB CS(=O)(=O)NCCc1ccc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)s1 14227303 FHRODKXHHULZDR-HXUWFJFHSA-N 463.537 1.252 0 40 JDAB COc1cccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1 20518759 IZLQMBDSHDVPAB-UHFFFAOYSA-N 452.515 1.096 0 40 JDAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)C1=O 21761892 MQMBUACFXZHIBB-HSZRJFAPSA-N 486.550 1.811 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1 22908868 YSQUARFJNLTBSM-UHFFFAOYSA-N 486.594 1.972 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCN1CCN(C)CC1 22933463 CDFZRIIDCSDCBQ-UHFFFAOYSA-N 452.621 1.627 0 40 JDAB CCOc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 25662538 ZQOWAWGIIFWCNZ-IBGZPJMESA-N 492.594 1.993 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4F)c(=O)c3s2)C1 33141196 WJOYXGLSBDWHNP-ZDUSSCGKSA-N 458.519 1.983 0 40 JDAB C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C[C@@H](C)O1 35590487 FKRHWGOEILALKZ-FGTMMUONSA-N 463.542 1.609 0 40 JDAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36447701 MWAGHCXCQHZSIB-QGZVFWFLSA-N 468.579 1.855 0 40 JDAB Cc1cc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)no1 72332007 NMNOEMMHFRQVLZ-UHFFFAOYSA-N 465.466 1.903 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)Cc1csc(NS(C)(=O)=O)n1 257339848 ZDMKENUSDSSTER-NRFANRHFSA-N 490.611 1.490 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 585139644 ZUOGVQJKAAMIDL-NMFMUOEHSA-N 488.606 1.604 0 40 JDAB CNc1cc(N2CCC[C@](O)(CNCc3ccc(OCCN4CCOCC4)c(OC)c3)C2)ncn1 585272431 KUXGMCGGYJTNNJ-VWLOTQADSA-N 486.617 1.359 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1 2653224 RETFSIOHHLQGRJ-UHFFFAOYSA-N 471.491 1.695 0 40 JDAB NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12 2968624 KPVHJWCOALJTTQ-OAHLLOKOSA-N 465.491 1.299 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)C2=O 3327800 ZHHXPOXDBBBKIB-VFNWGFHPSA-N 464.544 1.147 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCc2ccccc21 3365069 RTUDPPGHNODMOE-ORAYPTAESA-N 452.916 1.500 0 40 JDAB CC1(C)CCc2c(cc(OCC(=O)NCC(=O)NCC(=O)O)c3c4c(c(=O)oc23)CCCC4)O1 8764595 JJEUAQBAJYFXKU-UHFFFAOYSA-N 472.494 1.471 0 40 JDAB biogenic CCOCCN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(CCOCC)c(=O)n1C 9292056 CRHKREIGUQDPEB-UHFFFAOYSA-N 474.949 1.847 0 40 JDAB C[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1 9316182 CBGUBIGCMQJKFA-JTSKRJEESA-N 454.546 1.755 0 40 JDAB biogenic CC(=O)OC[C@@H]1O[C@H](Sc2nc(C)cc(C)n2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9553791 BRUIBEKULRRFSV-UURKPOQGSA-N 470.500 1.269 0 40 JDAB CN(C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)[C@H]1CCS(=O)(=O)C1 9988741 HYFQREADVZONFT-IBGZPJMESA-N 499.593 1.169 0 40 JDAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13096948 HKRMEUKTEYEGAY-UHFFFAOYSA-N 498.561 1.550 0 40 JDAB O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 13503353 GJLLUQXFVPBAFU-SFHVURJKSA-N 479.986 1.942 0 40 JDAB COCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 19941022 FKHLWQXRMMGRDJ-UHFFFAOYSA-N 478.615 1.591 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1 20032305 NWBBMOOVDIOIBX-UHFFFAOYSA-N 485.559 1.199 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 20354949 QKNYUCHDJHQSJV-UHFFFAOYSA-N 478.912 1.538 0 40 JDAB O=C(CN1CSCC1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 21336592 PXGGGNHWOVVRJU-UHFFFAOYSA-N 468.601 1.169 0 40 JDAB CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1N1CCOCC1 24987960 QQVADBZTSDDEDL-NSHDSACASA-N 450.590 1.903 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)[C@H]3COc4ccccc4O3)CC1)OCO2 25049479 MUNZSEMAYOSCSV-JOCHJYFZSA-N 467.478 1.541 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 31807660 LEDXBBAZASKWPJ-LLVKDONJSA-N 476.433 1.310 0 40 JDAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N(C)Cc1cccnc1 32967290 BQZAEEABVUBTAD-OAQYLSRUSA-N 474.583 1.516 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)CC2=O)c(OC)c1 32991136 QENAMEFSFYZODW-HNNXBMFYSA-N 479.580 1.651 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)N3CCOCC3)C2=O)o1 33718990 PMEBDFGYZZLPQF-ATVHPVEESA-N 499.476 1.405 0 40 JDAB C/C=C/c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c(OC)c1 36390183 ITTIPPGAZMQUQE-QHBREIPHSA-N 493.509 1.763 0 40 JDAB CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)sc2c1 36705009 BVTBKINBACVNQO-UHFFFAOYSA-N 472.548 1.957 0 40 JDAB COc1ccc(CCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 57121075 DGOXZXJAJCFLAD-UHFFFAOYSA-N 474.565 1.997 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 57607515 MZWLUSHECNTXHG-LJQANCHMSA-N 454.531 1.876 0 40 JDAB Cc1cc(C)c2[nH]c(CCC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)nc2c1 257331813 XUJOGFHMSLYDGV-CRICUBBOSA-N 493.568 1.084 0 40 JDAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3cnoc3C)C[C@@H]1CO2 1772594460 BTWVMQXYEBUHLX-QGZVFWFLSA-N 487.538 1.961 0 40 JDAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1cccc(Cl)c1 2629576 QOHVVPXPWAUCTO-SFHVURJKSA-N 491.953 1.750 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)cc1 2925432 WUZUOQZHLVZVGO-UHFFFAOYSA-N 452.583 1.907 0 40 JDAB Nc1c(N(CCO)C(=O)COc2ccc3ccccc3c2)c(=O)[nH]c(=O)n1Cc1ccccc1 3357111 GSEHFHLQWCSUOI-UHFFFAOYSA-N 460.490 1.725 0 40 JDAB CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1 8602291 LBSZOKPTPACIMA-TXPKVOOTSA-N 467.588 1.516 0 40 JDAB COCCNC(=O)CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)s1 8906704 BKGMLJGFVIUWGJ-LBPRGKRZSA-N 465.557 1.393 0 40 JDAB Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 9144948 TXUZGMPZPNERNW-UHFFFAOYSA-N 465.945 1.857 0 40 JDAB Cc1cc(-c2csc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c(C)n1C 9223378 OTDZLPXTLJXHJH-UHFFFAOYSA-N 455.544 1.931 0 40 JDAB CCOC(=O)CNC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1 9578498 FEYIOBJSZGQQIZ-UHFFFAOYSA-N 456.528 1.177 0 40 JDAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(=O)Cc1ccccc1 9612810 OAZUVBVUICAVJG-UHFFFAOYSA-N 472.441 1.803 0 40 JDAB O=C(CN1CCCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9730061 LCSSGVRJXNLIAG-UHFFFAOYSA-N 466.604 1.359 0 40 JDAB COc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCOCC1 9818338 UFGUIAUZGSLZQI-UHFFFAOYSA-N 467.573 1.453 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)c1 9882738 ZWAAUINQCCOPEE-UHFFFAOYSA-N 476.599 1.781 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O 9995947 MBQYPFLSFHEFLV-KRWDZBQOSA-N 471.558 1.880 0 40 JDAB CCCCn1c(N)c(N(CCC)CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O 11350555 NDSSGARAXGZMRC-OAHLLOKOSA-N 459.547 1.784 0 40 JDAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 12140291 MAAJHKCNYITNBE-OAHLLOKOSA-N 457.961 1.571 0 40 JDAB O=C(COC(=O)c1ccc[nH]c1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12602375 ICFZHRTUPULIJS-UHFFFAOYSA-N 453.904 1.998 0 40 JDAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCCN3CCOCC3)cs2)cc1 13010308 KKLAOJUKWCPAIJ-UHFFFAOYSA-N 477.612 1.823 0 40 JDAB CCOC(=O)N1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 13135745 GCVIJENQEFUPPM-UHFFFAOYSA-N 450.495 1.783 0 40 JDAB CCOC(=O)C1=C(COC(=O)Cn2c(C)csc2=O)NC(=O)N[C@@H]1c1ccc(OC)cc1 16046089 BIQSGEZHTGLVDL-GOSISDBHSA-N 461.496 1.641 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccco2)c1 16960630 TWVNNBJZNZIURS-UHFFFAOYSA-N 468.495 1.245 0 40 JDAB Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1CCN1CCOCC1 20590173 LQTKLZNPKXUBOT-UHFFFAOYSA-N 474.924 1.631 0 40 JDAB CCCCn1c(S[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n[nH]c1=O 21605206 ONTXCUCAFKHATG-OAHLLOKOSA-N 453.590 1.385 0 40 JDAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22800250 XINZRIOSWTZVOO-GOSISDBHSA-N 482.610 1.737 0 40 JDAB COC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1 22909127 HHEYSGMBZBKKNZ-UHFFFAOYSA-N 486.594 1.972 0 40 JDAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)CC1 24470164 ZGYHOZIUDLHCNE-UHFFFAOYSA-N 481.571 1.611 0 40 JDAB COc1cc(C(=O)N2CCC(C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc(Cl)c1OCC(N)=O 27177383 FAMYJJLSWYDZOP-ZIAGYGMSSA-N 467.950 1.701 0 40 JDAB O=C(O)CCn1cc([C@@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21 36365454 CGIDWRLEKBXLTF-QRWLVFNGSA-N 467.519 1.186 0 40 JDAB Cc1ccc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C 55387398 ORZZZAVFEQGDAJ-LEWJYISDSA-N 477.608 1.008 0 40 JDAB C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]1C 58018477 LTIUGJHFEFBDJN-INMHGKMJSA-N 463.556 1.828 0 40 JDAB Cc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1=O 103292928 DSGCWHQYDHEXEP-IBGZPJMESA-N 471.535 1.405 0 40 JDAB C[C@@H](C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223226371 XIGAWZBABDZWDU-ZDUSSCGKSA-N 487.550 1.959 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 225422779 OCYGCMQQMAQXOI-OAHLLOKOSA-N 481.546 1.772 0 40 JDAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)C2=O)cc1 524730170 YJZMCBDBBOGTOV-YXYSEUPNSA-N 468.554 1.408 0 40 JDAB biogenic O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CCCn2ccnc2)CCO1)N1CCOCC1 585285241 PPPCBUKQQCVEED-DEOSSOPVSA-N 474.533 1.728 0 40 JDAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCn3ccnc3)[C@@H]21 604419692 SOGSLQWNJHWHFT-JOCHJYFZSA-N 461.478 1.832 0 40 JDAB O=C(O)CC1(CC(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccccc4)CO[C@H]23)CCCC1 4259909 LVPAWCOALMFGQW-XAMWDVODSA-N 457.487 1.714 0 40 JDAB biogenic,in-vitro CC1(C)CC(=O)C2(NO[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]32)C(=O)C1 8781938 OKTWSSVCZSYRSV-KGLIPLIRSA-N 488.850 1.751 0 40 JDAB COc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)CC1=O 8906982 AZKZVHBKORUEBZ-ZIAGYGMSSA-N 491.595 1.926 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)ccc1F 9577849 BTMBHWSXAPHOAY-HXUWFJFHSA-N 497.976 2.000 0 40 JDAB COC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1 9630799 FVKSRMVFZRRWNJ-UHFFFAOYSA-N 481.571 1.106 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccccc2)CC1 12562079 LQKWQQKMIWNMNI-UHFFFAOYSA-N 459.568 1.431 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1 12919074 MXOYURIMYQCBQX-KRWDZBQOSA-N 472.567 1.886 0 40 JDAB COc1cc(Br)c(CCNC(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1OC 12996680 RXXIKXJARBGVTF-KGLIPLIRSA-N 489.388 1.161 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(=O)[nH]c1=O 13002222 RQYFIOVLFQKNQL-IYBDPMFKSA-N 461.563 1.473 0 40 JDAB COCCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 13510459 SWWUVEGDNUGVPG-UHFFFAOYSA-N 469.585 1.521 0 40 JDAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16009610 SQBOHWGUONPFGM-ASLVLFSISA-N 468.897 1.539 0 40 JDAB Cc1cc(I)c2c(c1)C(=O)C(CN1CCOCC1)(CN1CCOCC1)CO2 16284103 FTAHEYHDIAYDEH-UHFFFAOYSA-N 486.350 1.826 0 40 JDAB Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1C 16755377 MMGODGLHFMUVFR-INIZCTEOSA-N 459.524 1.889 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cccc(Cl)c2)cc1 19990953 BULLVRJIESHMTP-UHFFFAOYSA-N 467.975 1.992 0 40 JDAB Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1 20663977 VEUXWWXPHDXQNP-UHFFFAOYSA-N 455.950 1.456 0 40 JDAB COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1 22229293 ULQKTVPGUQVCCJ-UHFFFAOYSA-N 477.539 1.022 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 22797451 PZWRCBABFGLBNG-HXUWFJFHSA-N 463.600 1.491 0 40 JDAB CCN1CCN(C(=O)[C@@H](C)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)CC1 22912223 BEXKUUZZQLJWNT-QGZVFWFLSA-N 472.659 1.534 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CCC(=O)NC(=O)NCc2ccccc2)C1=O 23074332 SDBZBKHNQJSXME-HSZRJFAPSA-N 452.467 1.641 0 40 JDAB O=C(O)C[C@@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O 25076939 MKLDEWFVEYBALZ-QZTJIDSGSA-N 485.880 1.567 0 40 JDAB CS(=O)(=O)N1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1 25460895 KQMONXANPQJQDE-UHFFFAOYSA-N 469.629 1.070 0 40 JDAB CCNC(=O)Cc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 25729793 DUSPNFZGTNEFKB-UHFFFAOYSA-N 460.556 1.437 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)cc1 28556174 BUYDCRSNTFZCCU-UHFFFAOYSA-N 469.523 1.870 0 40 JDAB O=C(CCS(=O)(=O)c1ccccc1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 32636285 NPHHGRCZIRVVBR-UHFFFAOYSA-N 453.538 1.615 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc(N2CCCC2=O)cc1 35361658 FUNCWORDWKEHLX-JOCHJYFZSA-N 464.522 1.736 0 40 JDAB O=C1NC(=O)[C@H]([C@@H]2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)N1 40158534 DVZRHVFVCVZETQ-NQIIRXRSSA-N 476.599 1.631 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(O)c1 49597231 HLQLJLBPJFFMSF-CLAROIROSA-N 495.498 1.452 0 40 JDAB biogenic,in-vitro CC(=O)[C@@H](C)n1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C 57389611 UZCAXDMMNCTCMB-CQSZACIVSA-N 458.950 1.857 0 40 JDAB CCN(CC)[C@H](CNC(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O)c1ccco1 58439438 LAOZJQLPPJWDJY-GOSISDBHSA-N 452.577 1.671 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)N2CCN(Cn3nc(/C=C/c4ccccc4)[nH]c3=S)CC2)C1 62595203 NFSMISUYPXSTQH-LXXRFIIISA-N 483.641 1.203 0 40 JDAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1 72191524 DAZPUHRYTVPPLP-KRWDZBQOSA-N 485.522 1.716 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)C1=O 96310217 YELLCIQABFBJAV-DEOSSOPVSA-N 478.578 1.912 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 225779610 ZXNNFOJHCIRUHS-JTQLQIEISA-N 490.585 1.614 0 40 JDAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)OCO2 260914805 BNUWPNYYDYQWRJ-CQSZACIVSA-N 468.553 1.852 0 40 JDAB O=C([C@@H]1C[C@H]1c1ccc(Br)cc1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 502079787 MRFCXPCNSDYCHS-DLBZAZTESA-N 458.378 1.274 0 40 JDAB COc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575426761 ZIUWCSGKXQWBHO-QZTJIDSGSA-N 454.526 1.007 0 40 JDAB COc1cc(CNC[C@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)C[C@H]2O)cc(OC)c1OC 585292204 YJVJQRHQUTVHSW-OFNKIYASSA-N 464.946 1.632 0 40 JDAB CC(=O)N[C@H](CC(N)=O)C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643554872 OKYBMZKAJGTEOA-HXUWFJFHSA-N 472.586 1.287 0 40 JDAB CN1CCN(CC(=O)N2CCC[C@@H]2CO)CCOc2ccccc2Oc2ncccc2C1=O 643575609 OIGKJHMNCUYDLA-GOSISDBHSA-N 454.527 1.624 0 40 JDAB Cc1oncc1S(=O)(=O)N1CCN2CC(=O)Nc3cc(-c4cnn(C)c4)ccc3OC[C@@H]2C1 1772594570 LYYGTIJGQXNJPM-KRWDZBQOSA-N 472.527 1.090 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC[C@@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)cn1 2809316 CKNKELGNIARHNB-OAHLLOKOSA-N 463.527 1.765 0 40 JDAB COc1ccc(N2C[C@@H](C(=O)OCCN(C)C3=NS(=O)(=O)c4ccccc43)CC2=O)cc1 3583515 YZWNJIPMNOIYJJ-HNNXBMFYSA-N 457.508 1.672 0 40 JDAB S=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@H]12 4270595 KZNLCSWAZDYGMH-ILRDRHFLSA-N 458.544 1.573 0 40 JDAB biogenic,in-vitro O=C1O[C@@](c2ccc(O)cc2)(c2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc2)c2ccccc21 4900800 FXJYOZKDDSONLX-GDSGDUGOSA-N 494.452 1.126 0 40 JDAB CCOC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)OCC)[C@@H]1OC(=O)OCC 5431613 RAUMNXABQQIEJC-XFIYOXNOSA-N 480.419 1.463 0 40 JDAB O=C(CNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)Nc1ccc(F)c(F)c1 8897760 FHHRWHLUSRFERF-HNNXBMFYSA-N 453.467 1.791 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1C 9577530 ZHGGKMLHDBJPEP-OAQYLSRUSA-N 491.566 1.182 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O 9730270 DJNSANAHSFVFJW-UHFFFAOYSA-N 473.795 1.288 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(F)c21 9809713 HAPKRQYTIOLNHB-LNVKXUELSA-N 493.538 1.777 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)NC(c1ccccc1)c1ccccc1 12763281 ZPFJCEAXMIAGAA-YLJYHZDGSA-N 497.573 1.989 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)ccc1C 12765298 QXHDQQURBCXLLQ-INIZCTEOSA-N 484.600 1.130 0 40 JDAB COCC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 12783058 GOKVJDNJVGCSQB-UHFFFAOYSA-N 456.156 1.691 0 40 JDAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12903537 WTTWAGGKWASHDT-UHFFFAOYSA-N 485.518 1.258 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1 12973297 AHIOQXSVRQLHQU-UHFFFAOYSA-N 497.595 1.278 0 40 JDAB CC[C@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502888 QZUNIGIMRIRUKK-PKOBYXMFSA-N 453.605 1.974 0 40 JDAB CCC(C)(C)NC(=O)CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503194 AWQSPWZLJFZPKU-INIZCTEOSA-N 459.996 1.931 0 40 JDAB CCCCn1c(CN(C)CC(=O)N2CCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 14070167 HNXQDZBDPAWCET-UHFFFAOYSA-N 477.631 1.912 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 14247012 PXVDXIZERHIAHN-FQEVSTJZSA-N 496.655 1.512 0 40 JDAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C 14404521 UUBQAESLTHSQSO-IBGZPJMESA-N 461.519 1.438 0 40 JDAB C[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2 15186645 WSKZORSQIIADAG-HNNXBMFYSA-N 476.507 1.470 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1OC 15520411 OMGTYBIEHBYZDU-INIZCTEOSA-N 488.566 1.384 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968164 CPBSHRHZWWGOEB-IAMUGJQJSA-N 463.490 1.279 0 40 JDAB COC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccccc1 19818017 KRPPVKBQLOUHLI-RTWAWAEBSA-N 450.495 1.549 0 40 JDAB COc1ccc([C@H](CC(=O)NCCN2CCOCC2)N(C)S(=O)(=O)c2ccccc2)cc1 19936274 PNZAEEACBYKNHW-QFIPXVFZSA-N 461.584 1.896 0 40 JDAB CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 20031083 WCOYHPHVNDLMNR-UHFFFAOYSA-N 481.596 1.035 0 40 JDAB Cc1sc2nc(CN3CCN(C(=S)NCCCN4CCOCC4)CC3)[nH]c(=O)c2c1C 21763059 PMSBDKTVXVZZOO-UHFFFAOYSA-N 464.661 1.316 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CN2CCCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O 23254008 DZRJPQKXMUVTRJ-UHFFFAOYSA-N 456.591 1.480 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1CCc1cccs1 23840063 GVVVYTWHVUJFQR-UHFFFAOYSA-N 480.543 1.185 0 40 JDAB Cc1ccc(C)c(-n2nnnc2SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1 23936086 QESOKYBCLJXSGB-NRFANRHFSA-N 451.512 1.870 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2N2CCOCC2)cc1 24751173 FGADTUHMOVBGCF-UHFFFAOYSA-N 476.555 1.797 0 40 JDAB O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc4c(cc3Br)OCCO4)cc2)CCN1 24977197 QXOCRVBYOBZTKJ-UHFFFAOYSA-N 496.339 1.593 0 40 JDAB CCC/C=C\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC 31165285 GNMYZMZOACOUID-ZZQZINJVSA-N 452.500 1.244 0 40 JDAB biogenic,in-vitro O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCOCC3)sc21)NCc1ccc2c(c1)OCO2 32615676 WYVBPEXLOFSJJM-UHFFFAOYSA-N 495.517 1.995 0 40 JDAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(F)c1 38754834 YGXAEKQJYNRTBL-UHFFFAOYSA-N 479.515 1.821 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CNC(=O)c2cc(C)cc(C)c2)c1 40024196 CVKAEFIAJYIMLI-UHFFFAOYSA-N 456.451 1.788 0 40 JDAB COC(=O)CCCNC(=O)[C@H](CCSC)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1 46086439 NXBDZHZSFVQSIP-INIZCTEOSA-N 483.587 1.131 0 40 JDAB COc1ccc(-c2noc(CCCC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3N3CCCCC3)n2)cc1 71892630 JXXLGEAWIAFMJL-MOPGFXCFSA-N 462.572 1.836 0 40 JDAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@H]1CO 72321479 IPWNYBCWJRXDCS-DENIHFKCSA-N 456.524 1.682 0 40 JDAB biogenic,in-vitro CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1 90611964 ICRLMPOJWQWCMM-HXUWFJFHSA-N 460.556 1.253 0 40 JDAB O=C(O)C1=NO[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]31 100924304 VHWWMGQZRGACBA-YNIVQSRXSA-N 472.807 1.872 0 40 JDAB Cc1c(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cccc1N(C)S(C)(=O)=O 224337994 ZWIYMJUJKKRYHQ-UHFFFAOYSA-N 495.623 1.984 0 40 JDAB Cn1c(=O)n(C)c2cc(CCC(=O)N3C[C@@H](O)[C@H](n4ccc5cc(C(N)=O)ccc54)C3)ccc21 257309437 UAXYNFJPWUOQMG-FGZHOGPDSA-N 461.522 1.308 0 40 JDAB O=C(O)CN1C(=O)N/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 408595076 VNXRCNCMTAZGJK-FPYGCLRLSA-N 467.013 1.737 0 40 JDAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2cc(OC)cc(OC)c2)C1 408651848 FJMKLQDZCHLNOM-INIZCTEOSA-N 485.493 1.778 0 40 JDAB CN1CCN(CC(=O)N2CCC(O)CC2)CCOc2ccccc2Oc2ncccc2C1=O 643576354 YEBFEONCPNACOK-UHFFFAOYSA-N 454.527 1.624 0 40 JDAB COc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc(OC)c1 3365558 SKUPUNCQRSTAGF-UHFFFAOYSA-N 462.402 1.581 0 40 JDAB aggregator Nc1nc(SCc2ccc(Cl)cc2Cl)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4801932 BRTBORDKPOJAEA-GXCBOPRBSA-N 458.327 1.619 0 40 JDAB COc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8868118 OXXRNIFUCJHRAT-ZDUSSCGKSA-N 473.960 1.372 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)O 9052260 NVCROSLWXVCWQO-YJYMSZOUSA-N 482.486 1.212 0 40 JDAB COc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1 9499402 DHCYXJNLYYLFLM-UHFFFAOYSA-N 467.573 1.682 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NC[C@@H]2CCCO2)c(C)c1 9746116 TWJGHWCCLJOTRA-UXHICEINSA-N 465.616 1.957 0 40 JDAB CCn1c(COC(=O)c2sccc2S(N)(=O)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 10487136 MMZYSAZVWZLBKX-UHFFFAOYSA-N 472.570 1.372 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2C(=O)c2ccc(Cl)cc2)cc1OC 12080700 PRTLDSRJSQLLML-FQEVSTJZSA-N 475.929 1.631 0 40 JDAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O 12820093 UWYRZCJVOHDLMK-DMZKTXOQSA-N 460.437 1.698 0 40 JDAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 13139985 UWEHWDVOJGEWNM-UHFFFAOYSA-N 469.564 1.882 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 13165021 SOUITXFKGWBFIU-HXOBKFHXSA-N 491.566 1.183 0 40 JDAB CCn1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3c(cc21)OCO3 13624710 NAMUGAVYPSUMSJ-UHFFFAOYSA-N 463.494 1.224 0 40 JDAB COC(=O)c1cccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c1 13690498 PWVMKNDLJVDTCF-LBPRGKRZSA-N 468.509 1.595 0 40 JDAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2N=C(N3CCN(c4ccccn4)CC3)NC2=O)cc1 13727921 HHLLJJLXROUNEY-SFHVURJKSA-N 450.499 1.264 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)NC(=O)NC1 14200413 GLSGYLOGXFYTEG-UHFFFAOYSA-N 473.507 1.799 0 40 JDAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15957592 VEBXYTMHRDGZLW-XXPWESIGSA-N 482.924 1.535 0 40 JDAB biogenic O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 17052081 LAWILBZUPJKSNQ-UHFFFAOYSA-N 495.598 1.760 0 40 JDAB COc1ccc(CC(=O)N[C@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)N1CCOCC1 18233615 GUNILAYPZAYZOS-HSZRJFAPSA-N 484.578 1.898 0 40 JDAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccccc1 19818016 KRPPVKBQLOUHLI-LEWJYISDSA-N 450.495 1.549 0 40 JDAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1cccc(Cl)c1 19818638 WBLOREGZEAUGHD-NRFANRHFSA-N 487.963 1.957 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCn1nnc2ccccc2c1=O 21741855 DPMRUHLIXMLUEY-UHFFFAOYSA-N 456.455 1.186 0 40 JDAB O=C(CN1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1)N1CCOCC1 22780907 CBPAALZCXNDAAW-UHFFFAOYSA-N 471.558 1.767 0 40 JDAB CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1 22797185 ZKSSKWZVORTIJR-IBGZPJMESA-N 458.946 1.790 0 40 JDAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 22955013 DBRIWDSMSNBFCD-UHFFFAOYSA-N 483.660 1.017 0 40 JDAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1Cc1ccccc1 23872959 OYXLQMQOQVWHAH-IBGZPJMESA-N 471.535 1.092 0 40 JDAB O=C(N[C@H]1CCS(=O)(=O)C1)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCC2 27663060 PFEMGYOCUYSIMR-BLLLJJGKSA-N 462.549 1.932 0 40 JDAB CCc1nn2c(=O)cc(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)nc2s1 32774547 TTZHQTYXIIHSHO-CQSZACIVSA-N 466.516 1.749 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C 32776107 PBPQJNFJMVQFSY-SQWLQELKSA-N 467.544 1.649 0 40 JDAB COc1ccc(CC(=O)N2CCC[C@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1OC 57730213 DAGQICFWDKYIMC-HNNXBMFYSA-N 459.528 1.494 0 40 JDAB C[C@H](O)[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 105379462 XSTLMEBUFXOMLV-SQGVNIDNSA-N 469.881 1.370 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCOCC2)cc1OC 223651845 QTNIQGUAQHEYRW-UHFFFAOYSA-N 477.583 1.473 0 40 JDAB Cc1ccc(CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 224525658 RTWQSQFHJSZACB-UHFFFAOYSA-N 481.596 1.416 0 40 JDAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)CCC(N)=O)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257298102 RKDOBJPANRXDAS-CHOVIJNXSA-N 459.518 1.597 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)C4CCNCC4)CC3)n2)[nH]n1 257309452 UAZUHVZAKXHXCQ-UHFFFAOYSA-N 481.649 1.784 0 40 JDAB O=C(Cc1ccc(F)cn1)N1CCC2(CC1)Cc1nn(Cc3ccc(F)cc3)c(=O)c(=O)n1C2 585105961 DKOBYMVCIFHGCO-UHFFFAOYSA-N 467.476 1.534 0 40 JDAB CCOC(=O)N1CCC(N2CCN(C(=O)COC)C[C@@](O)(COc3cccc(F)c3F)C2)CC1 585287240 LHSWMQUISMCSEB-HSZRJFAPSA-N 485.528 1.486 0 40 JDAB C[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)N(C)C1=O 643568651 BNDNRGIVRBQHSG-HQRMLTQVSA-N 467.522 1.617 0 40 JDAB CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)c1nccc3ccccc13)OC[C@H]2n1ccc(O)nc1=O 2037977832 NMJSPVRPJKELSS-YAJHFMINSA-N 452.467 1.387 0 40 JDAB COc1cccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1 3273581 WJVGAAHRWKPJHV-XIKOKIGWSA-N 456.904 1.558 0 40 JDAB C=Cc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 5049643 RHBNHRBVKKWCEO-LILSUDLASA-N 450.440 1.792 0 40 JDAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)NC[C@H]3CCCO3)CC2)cc1 9133965 BTOXYPSKHRHWSL-YNIZLOQISA-N 465.616 1.880 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 9284386 DBOKCNIGVRSBRQ-UHFFFAOYSA-N 481.508 1.076 0 40 JDAB CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764242 RGNPICUKLLBPDA-HXUWFJFHSA-N 463.943 1.561 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1 9834847 GYUPLQOTMBAZDA-OAQYLSRUSA-N 476.643 1.231 0 40 JDAB CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)cc(N2CCCCS2(=O)=O)cc1C 12004399 WLTFAEDDRQBXIS-INIZCTEOSA-N 464.631 1.431 0 40 JDAB COC(=O)c1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1 12551844 HKTJQBBDHGKACL-UHFFFAOYSA-N 458.540 1.859 0 40 JDAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO[N+](=O)[O-])[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 12655608 HCEPYGIKCDFDPJ-HZXDTFASSA-N 451.516 1.908 0 40 JDAB biogenic Cc1ccc(NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1 12812525 LPFNLKMVFQADKN-UHFFFAOYSA-N 474.583 1.903 0 40 JDAB CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)O 12888629 SPAIHKGGLOXHPM-ORYQWCPZSA-N 494.548 1.594 0 40 JDAB biogenic CCOC(=O)C1CCN(C(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1 13039647 FBGGFVUVVICRPF-UHFFFAOYSA-N 465.616 1.720 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1C 15013170 GSZDHLIZVFRTFM-UHFFFAOYSA-N 479.624 1.710 0 40 JDAB CSCC[C@H](NC(=O)NCCCCCCNC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O 16248624 FFMYTOQKCBJFEK-KBPBESRZSA-N 466.626 1.558 0 40 JDAB CCn1cc(C(=O)N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839127 ALIVTOKENWKDTR-HXUWFJFHSA-N 492.580 1.212 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C 20031409 CRVOKNJPUYVYBY-QGZVFWFLSA-N 495.623 1.771 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC 22228382 SFTVJKBVTLCXCW-UHFFFAOYSA-N 477.583 1.408 0 40 JDAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(Cc2c(F)cccc2Cl)CC1 22816545 BIJHCWMQMLXBPI-UHFFFAOYSA-N 487.967 1.605 0 40 JDAB O=C1OCCN1CCN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 24992496 XNZZNEVUXYSUMR-UHFFFAOYSA-N 452.758 1.861 0 40 JDAB COc1ccc(F)cc1C(=O)O[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32899367 OFDLPNPXYOUSPF-OAHLLOKOSA-N 450.488 1.913 0 40 JDAB O=C(CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1)Nc1ccccc1Cl 36386802 POBFGYFPXFRGJU-UHFFFAOYSA-N 497.983 1.980 0 40 JDAB CNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(C(=O)NCC(F)(F)F)c1 48325056 IEVZCLCJJJFSNN-UHFFFAOYSA-N 477.486 1.638 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C[C@H]3CCCO3)cc2c1 59471947 LMGVPKKTKWRLJG-UXHICEINSA-N 454.531 1.883 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCCc1ccccc1 100890622 OBZDDKHMUFNQCE-UHFFFAOYSA-N 458.511 1.782 0 40 JDAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)N(C)C)CC2)CC1 257212278 CCQFDOMFABPQHY-UHFFFAOYSA-N 456.584 1.257 0 40 JDAB CC(=O)O[C@H](c1ccccc1)[C@H](NC(=O)[C@]1(N)CC[C@@](O)(c2ccccc2)[C@@H]1OC(C)=O)C(=O)O 1772591441 BYWNGOUMHBYRPH-CAWAPHBASA-N 484.505 1.171 0 40 JDAB O=S(=O)(O)CCCOc1ccc(S(=O)(=O)c2ccc(OCCCS(=O)(=O)O)cc2)cc1 3172559 BCDSMKODXHYFFL-UHFFFAOYSA-N 494.565 1.833 0 40 JDAB CCCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C 6162136 VTMQFLIMWQDZHI-UHFFFAOYSA-N 461.544 1.982 0 40 JDAB COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1 6973593 BUZKOFRKMNJNBO-UHFFFAOYSA-N 499.549 1.813 0 40 JDAB Cc1cc2oc(=O)cc(COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2cc1C(C)C 8778677 MGZOBZIDEVYNBJ-UHFFFAOYSA-N 452.467 1.715 0 40 JDAB Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8991086 PKGMIPKHHTWFMG-ZWKOTPCHSA-N 459.520 1.851 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)C[C@H](C)O1 9223205 BYSQKRBVEFJISH-RYUDHWBXSA-N 488.975 1.584 0 40 JDAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(SCC(=O)NC(=O)NC(C)(C)C)s1 9562070 FADOOEZKHSKZGP-UHFFFAOYSA-N 462.623 1.971 0 40 JDAB O=C(Cn1nnc(-c2ccsc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9691384 ZLJAURONOGAPLI-UHFFFAOYSA-N 490.567 1.096 0 40 JDAB O=C(CCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCOCC1 9779377 NTYMZNVRGASDRI-UHFFFAOYSA-N 459.934 1.174 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)cc1 9806800 DRRDRSJFOPNRKI-MRXNPFEDSA-N 465.959 1.934 0 40 JDAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)N(C)C 11998013 DGCJUJRPQAKTSX-GDBMZVCRSA-N 455.558 1.482 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1 12642709 QDDZDOGCAKOGBB-UHFFFAOYSA-N 483.554 1.223 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(S(C)(=O)=O)c3)CC2)cc1 12814677 NHSRYSWOYACFEK-UHFFFAOYSA-N 479.580 1.632 0 40 JDAB CCc1noc(C)c1C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13062678 GORJIHVJJRZPSC-UHFFFAOYSA-N 455.471 1.236 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)C2=O 13930241 OIHACWNUPCNTSF-BTYIYWSLSA-N 464.544 1.147 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)NC(=O)N[C@@H]1C 16051021 QVLHWMOIWBJTCC-LLVKDONJSA-N 493.460 1.436 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S[C@H](CC(=O)Nc3ccc(F)cc3)C2=O)cc1 16754213 BTNMARYWEZLCBW-OAHLLOKOSA-N 480.499 1.504 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)cc1 18072677 BZQJBPXAYZULFI-UHFFFAOYSA-N 484.578 1.736 0 40 JDAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 20928899 ZNOYEMUOLZGVEP-AWEZNQCLSA-N 472.523 1.410 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(Cc2ccsc2)CC1 22919966 KEPMUGCHPQNEOB-UHFFFAOYSA-N 478.640 1.834 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 26107989 FGHYJVFTQWVYHC-UHFFFAOYSA-N 479.624 1.807 0 40 JDAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 36386795 FHPVXVAFLUINRA-CYFREDJKSA-N 480.565 1.834 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)CCNC(=O)c1ccc(OC)cc1 41157845 PGYNDUKNEGLREI-FQEVSTJZSA-N 455.511 1.222 0 40 JDAB COc1ccc(-c2noc(CCCC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3N3CCCCC3)n2)cc1 71892632 JXXLGEAWIAFMJL-OALUTQOASA-N 462.572 1.836 0 40 JDAB CCn1cc(C(=O)N[C@@H](C(=O)NCCCN2CCOCC2)C(C)C)c(=O)c2cc3c(cc21)OCO3 209068901 XCBKRSOISFLSKT-JOCHJYFZSA-N 486.569 1.343 0 40 JDAB CCOc1ccc2[nH]c(C(=O)N3CCC4(CC3)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO4)c(C)c2c1 257290687 QDYAGCBFWSVLJI-UGKGYDQZSA-N 479.599 1.939 0 40 JDAB CN1CCC2(CCCCN(C(=O)Cc3ccccc3F)CC[C@H](O)[C@H](O)COC2=O)CC1 643578850 JMCQPKRRRILWMO-LEWJYISDSA-N 450.551 1.748 0 40 JDAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1)c1cnccn1 4236297 ULJILNHQQKAQOX-UONOGXRCSA-N 457.537 1.760 0 40 JDAB biogenic,in-vitro CC(=O)c1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(F)c1 8860858 JTZNUCOXSJEESE-UHFFFAOYSA-N 491.541 1.817 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 9375926 GQXJLLDXOVLXLF-QFIPXVFZSA-N 470.507 1.513 0 40 JDAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2C3C=CC([C@H]4C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]34)[C@H]2C1=O 9404781 QVTBAJCUTAIVEU-WRAGJYJHSA-N 474.510 1.003 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9577726 PVSHOPZNJXKIMD-OAQYLSRUSA-N 459.568 1.782 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1 9764228 DHNRFNOZMCIQRT-NRFANRHFSA-N 477.970 1.869 0 40 JDAB COC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 12389192 NHBQGYJSJYDTNO-ZFWWWQNUSA-N 454.574 1.796 0 40 JDAB O=C(COC(=O)c1ccc(O)cc1O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12825465 HGKQNBKVBDPNFK-UHFFFAOYSA-N 470.887 1.568 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)ccc12 12855530 KTWFXIFKIBGVNZ-QFIPXVFZSA-N 464.474 1.991 0 40 JDAB biogenic O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1CCc1ccccc1)N1CCOCC1)OCCO3 13511694 SRMHUJSACGCJBW-HSZRJFAPSA-N 474.521 1.950 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c(=O)[nH]c1=O 15323135 KATCZTPPVCEDMN-SFHVURJKSA-N 460.531 1.770 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2CS[C@](C)(C(=O)NCc3ccc(OC)cc3)N2C(=O)CO)cc1 16000901 LSMHLOXPVFVJQQ-GBXCKJPGSA-N 487.578 1.289 0 40 JDAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 24956855 BBFCHSWYUYBKPS-UHFFFAOYSA-N 480.340 1.890 0 40 JDAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C1 30853941 PUZAOGQXNATLFE-HNNXBMFYSA-N 467.573 1.339 0 40 JDAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CCN(C(=O)C2CC2)CC1 33028474 QGSSQEKCWSBPEE-UHFFFAOYSA-N 471.535 1.588 0 40 JDAB COCCn1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 36685818 MEIFZWYRHCYZSJ-UHFFFAOYSA-N 492.580 1.165 0 40 JDAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1 96305312 VUMKKSUNTGJCAV-OAQYLSRUSA-N 483.544 1.312 0 40 JDAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222818843 HWDSGSCKWLNFJR-HNNXBMFYSA-N 495.985 1.994 0 40 JDAB CC(C)[C@H]1Cc2c(sc3c2-c2nnc(SCC(N)=O)n2-c2nnc(SCC(N)=O)n2-3)CO1 2239592 YDMMJYOJTDSDCA-SECBINFHSA-N 492.612 1.142 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 2621307 MHTNPZUPKMIADR-JOCHJYFZSA-N 456.524 1.659 0 40 JDAB CC[C@@H](C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)[C@H]1CCS(=O)(=O)C1 4163248 WGJZMOYXXUEHRK-CVEARBPZSA-N 463.556 1.696 0 40 JDAB CCN(CC)c1ccc(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1 8997587 PHSJUXAGTWHWCH-BHIFYINESA-N 480.514 1.830 0 40 JDAB O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 9329152 DYEBFATYHHRXRR-HXUWFJFHSA-N 451.523 1.636 0 40 JDAB COc1ccc(C2=NN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)[C@@H](c3ccco3)C2)cc1 9796432 UKOPJIDJXIXSQJ-QGZVFWFLSA-N 462.466 1.413 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1 12390467 ZKWRDLUBCPVKOV-GOSISDBHSA-N 496.593 1.931 0 40 JDAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC 12467035 VABOQMUXZADNJG-UHFFFAOYSA-N 487.513 1.944 0 40 JDAB CCCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)[C@H]1CCS(=O)(=O)C1 12748426 XVFPSTJJYWEORJ-IRXDYDNUSA-N 458.602 1.522 0 40 JDAB CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12884359 IBLMLZKEWYPTNF-QGZVFWFLSA-N 477.521 1.582 0 40 JDAB CCOc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 13130046 QSDYVAWDFDWPNK-UHFFFAOYSA-N 496.973 1.865 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3n2N=CN(c2ccc(F)cc2)C3)cc1 19897495 YILVKMGBHAERRQ-UHFFFAOYSA-N 461.504 1.607 0 40 JDAB CCN(C(=O)CN1CCN(Cc2ccsc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22798007 NLZFAGWXPPWUAI-UHFFFAOYSA-N 482.610 1.399 0 40 JDAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2cccs2)CC1 22804137 PTLSSKIAKONZSR-SFHVURJKSA-N 478.640 1.914 0 40 JDAB COC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1 22908984 FFNDOKHRIRBLJO-UHFFFAOYSA-N 486.594 1.972 0 40 JDAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 28616223 HLCCEFWESNCEQK-KRWDZBQOSA-N 493.607 1.514 0 40 JDAB CC(=O)Oc1cc(OC(C)=O)c2c(C)c(CC(=O)NCCCN3CCCC3=O)c(=O)oc2c1 30822714 VDAYWXXSQHIKKQ-UHFFFAOYSA-N 458.467 1.623 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 35363854 XCDFFUTZDOEVTN-KYFAXANOSA-N 490.516 1.281 0 40 JDAB biogenic CCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 35504041 HYVHQTVPZMQYSA-UHFFFAOYSA-N 478.553 1.048 0 40 JDAB CN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1=O 40073559 WNPYTQBIOSCTJD-NSHDSACASA-N 453.870 1.670 0 40 JDAB O=C(O)CN1C(=O)COc2cc(S(=O)(=O)N[C@@H](C(=O)O)C34CC5CC(CC(C5)C3)C4)ccc21 40158786 HTJVHUBJSQWERC-AZDGHCPNSA-N 478.523 1.445 0 40 JDAB CCn1cc(C(=O)N2CCN(C)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338381 LWKRNLSRTSROLE-UHFFFAOYSA-N 474.631 1.418 0 40 JDAB CC1(C)O[C@H]2C[C@@H](O1)[C@]1(CO)[C@H]3[C@H](O)C[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@]1(O)C2 123315337 NLEDTDHSTUAHAH-XRFWZUNVSA-N 478.582 1.432 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccccc3C)no2)cc1OC 225103656 XTHSKKUCJKUXDR-UHFFFAOYSA-N 460.512 1.999 0 40 JDAB Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)Nc4cccc(Cl)c4)[C@@H](O)[C@H]3O2)cn1 225517421 FRDBAGATZQRWFK-PNDFQMOFSA-N 463.922 1.187 0 40 JDAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc2c(c1)OCO2 225828993 LGXCPSLSBOFFCR-UHFFFAOYSA-N 462.524 1.694 0 40 JDAB COCCN1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 247838920 KEECINBCUAKNDE-AUQMSGCKSA-N 455.898 1.440 0 40 JDAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CN(C)C)CCO2)ccc1Cl 585284704 IDTNFTSHDIICIG-QHCPKHFHSA-N 467.010 1.351 0 40 JDAB Cn1c(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cccc1=O 1565556366 SABNRBFXQIEJPG-HFZDXXHNSA-N 458.518 1.818 0 40 JDAB CC(C)n1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 932574 LUQTYQUIHJNYCN-UHFFFAOYSA-N 472.571 1.582 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O 9185514 XFMFHVKAVKURQZ-GJYPPUQNSA-N 467.588 1.516 0 40 JDAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)cc2C1=O 9700778 QPCQBIBLQVXOHG-UHFFFAOYSA-N 497.460 1.595 0 40 JDAB COc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9974853 MBYNLAGQJUZLMD-UQVNRYHBSA-N 454.428 1.157 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)CSc2nccn2-c2ccc(Br)cc2)CC1 10886616 PZCJYHMLAPDBKT-UHFFFAOYSA-N 459.391 1.831 0 40 JDAB CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1=S 12813141 GASUPUWNIBPNQS-UHFFFAOYSA-N 479.588 1.095 0 40 JDAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 12971502 VQLCCQUVHPGNGG-UHFFFAOYSA-N 461.490 1.746 0 40 JDAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 12974580 IYZRXAJNFRIMRE-GASCZTMLSA-N 460.984 1.259 0 40 JDAB COc1ccc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC 12975996 FWQNTFYEXSEODY-AWEZNQCLSA-N 455.467 1.741 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 13055681 IZRXTLZPWHMCKC-YHQOMNDMSA-N 487.525 1.869 0 40 JDAB CCCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13127595 CVEQOEIQQARBOH-UHFFFAOYSA-N 482.541 1.165 0 40 JDAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 13164090 DFOOPJRIUSOQRX-UHFFFAOYSA-N 485.566 1.036 0 40 JDAB O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 14100777 ORNGTZVOKMMOLQ-UHFFFAOYSA-N 452.758 1.861 0 40 JDAB NS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)CC1 14249790 SPAYPAPSIJMIBM-UHFFFAOYSA-N 479.628 1.051 0 40 JDAB C[C@@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15959404 XSTLMEBUFXOMLV-MIABZVEXSA-N 469.881 1.370 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 20245224 MNGAANCGCKFTCW-UHFFFAOYSA-N 478.546 1.512 0 40 JDAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1 23995320 BOZWDNYVRYGBGP-YADHBBJMSA-N 455.580 1.359 0 40 JDAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc1 26588959 GZVHSQDTXHLVKJ-AWEZNQCLSA-N 461.496 1.983 0 40 JDAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)cc2)C1 35286727 CXQWHFGRTSUXHJ-ROUUACIJSA-N 462.616 1.846 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc2c(c1)OCCO2 36387064 JYSREAMRBDHYFG-UHFFFAOYSA-N 457.552 1.892 0 40 JDAB CN(C)C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2I)CC1 72027772 UVHJMBVRFGOLKV-UHFFFAOYSA-N 465.357 1.708 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O 95948009 HXFRVIQJLSGMCV-IAGOWNOFSA-N 473.574 1.639 0 40 JDAB CCOC(=O)/C=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N(CC)CC 96792906 MTZCFONPRJYTGY-QYYRWZOBSA-N 454.495 1.552 0 40 JDAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)s1 223549966 OLDOGVCFLZGHQB-UHFFFAOYSA-N 472.526 1.266 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(-c2ccccc2Cl)n(C2CC2)c1=S 504679268 PCDJBEMWGNRLJW-JLOCXQCDSA-N 454.936 1.186 0 40 JDAB biogenic COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524731931 PQWDEYPVXDRHNX-INIZCTEOSA-N 474.466 1.052 0 40 JDAB biogenic O=C(CCc1ccccc1)N1CC[C@@H](O)[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)C1 585284855 IOVJFTCPTBTSMF-RSXGOPAZSA-N 455.574 1.900 0 40 JDAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cnc4ccccc4n3)c(=O)n12 2801280 XXGARWMOLHRDHZ-WRKGSLOCSA-N 458.499 1.802 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 8684555 UEXVSBKYGMARMU-HXUWFJFHSA-N 474.514 1.129 0 40 JDAB CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)s1 8706953 JPLVYZJLJXYSEL-UHFFFAOYSA-N 467.573 1.210 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1 8715396 JITKGXJZGQKXEK-UHFFFAOYSA-N 477.564 1.890 0 40 JDAB CCn1c(Cn2nnc(-c3cccc(F)c3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8746320 UKKSMHAMJDNMCB-UHFFFAOYSA-N 471.518 1.918 0 40 JDAB COc1ccc(/C=C/C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)C 9155976 LVQWDVUILOUECM-VGSQKHLPSA-N 486.612 1.153 0 40 JDAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]n3)ccc2N2CCOCC2)cc1 9545163 IEESFHGCVUEBBY-UHFFFAOYSA-N 485.522 1.668 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC 9577084 CBQTXUPXSSSSJB-NRFANRHFSA-N 491.566 1.182 0 40 JDAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N[C@H]1CCS(=O)(=O)C1 9579195 JVMFKQSVSJBGGJ-ZDUSSCGKSA-N 473.598 1.398 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2n1CCCCC2 9672017 DRHVTQWVRZCOKI-UHFFFAOYSA-N 481.600 1.765 0 40 JDAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCN(C(=O)c2cccs2)CC1 9877810 FQCCFGMTPYQXDP-GOSISDBHSA-N 465.535 1.677 0 40 JDAB O=C(OCc1cc(=O)n2ccsc2n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 10149570 QDXUZOLESWUJSV-UHFFFAOYSA-N 453.473 1.273 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1CCOCCO 10233374 RIWVBDLKFPCVGX-UHFFFAOYSA-N 476.331 1.278 0 40 JDAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)NC1CCCCC1 12557840 ZGRWAJLGERIBAU-MRXNPFEDSA-N 467.588 1.768 0 40 JDAB Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12760770 GCWFMTCMWZZKRU-UHFFFAOYSA-N 473.576 1.942 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 13041317 IVJOFDDTLYRPFG-HTZUNMPGSA-N 451.545 1.276 0 40 JDAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)c(C)c13)CCC(C)(C)O2 13692791 HLLGBHFMINZYGR-GJZGRUSLSA-N 465.524 1.030 0 40 JDAB O=C(Cn1nc(O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15925664 IFYBZQMSTULNGO-UHFFFAOYSA-N 462.915 1.289 0 40 JDAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15959939 JRYQNWMJLSPOCK-RXYORGTDSA-N 496.907 1.255 0 40 JDAB biogenic COc1cc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)ccc1O 16945782 HWOVZWMZUDGDEG-UHFFFAOYSA-N 474.520 1.317 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 20611758 BMDTUJQSZRATGT-NARGUJOISA-N 482.924 1.453 0 40 JDAB biogenic CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCOC)nnc12 33292160 ZEGOIJBXOXIMDL-AWEZNQCLSA-N 460.560 1.204 0 40 JDAB C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 34856233 MNVCNMPVUZIFJP-QGZVFWFLSA-N 457.552 1.742 0 40 JDAB O=C(CN1CCN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)CC1)N1CCCC1 35349177 RHXFSDHUAGYGPN-UHFFFAOYSA-N 465.579 1.892 0 40 JDAB O=C(CN1CCN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)CC1)Nc1ccccc1Cl 35388345 IJYVUFVOJRRQOB-UHFFFAOYSA-N 495.967 1.495 0 40 JDAB COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(OC)cc3)N2C)CC1 35442542 NHUJKQQHPXUHSP-FJIJXJHWSA-N 486.613 1.260 0 40 JDAB biogenic,in-vitro NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)ccc12 36353953 BWAZIXXSFLWCIY-PDWMJMLSSA-N 454.483 1.849 0 40 JDAB COc1ccc([C@@H](CNC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)N2CCCC2)cc1 36386026 YYBNXMJIJQIOHQ-JOCHJYFZSA-N 459.591 1.018 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(OC)c2)CC(=O)N3)CC1 38828217 HRFNGOZYQBHTQZ-INIZCTEOSA-N 469.498 1.623 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@@H]31 101174895 PJLYTVQEDZKMFE-YUAXOVFASA-N 458.517 1.700 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(=O)n(C)c1=O 102159785 ZUCFGFNFWLFNJP-VYKCNYFWSA-N 454.321 1.126 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)cc1 102398246 UEYHVCUBHJXBEH-BGYRXZFFSA-N 475.567 1.260 0 40 JDAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)CC1 225008773 PXCYZFRVXIXEPD-UHFFFAOYSA-N 458.584 1.853 0 40 JDAB CC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)CN4C(=O)NC5(CCCC5)C4=O)CC3)CO2)CC[C@@H]1O 257211616 BZOISFJILMUUDX-YZZKKUAISA-N 477.602 1.957 0 40 JDAB CC(=O)N[C@H]1CC2(CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3C)CC2)OC[C@]1(C)O 257251951 JSZCFGPTVNZDGH-RXVVDRJESA-N 461.950 1.880 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)c(Cl)c2)cc1 408636479 QVKVUVJSFMDUFR-UHFFFAOYSA-N 483.974 1.977 0 40 JDAB O=C(CN1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1)N[C@@H]1CCSC1=O 643554370 HKRDHIZGHKJBGY-WZONZLPQSA-N 461.584 1.127 0 40 JDAB C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)Cn1ccc(C(F)(F)F)n1)CC2 643563879 DTVKLQRWCFWDEJ-HNNXBMFYSA-N 473.496 1.332 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)c1cnn(C)c1)CC2 1549168469 WXLGPHARADCTJI-NRFANRHFSA-N 485.610 1.824 0 40 JDAB CCOC(=S)S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4758377 GYORARISFGRNMU-CQJMVSDSSA-N 452.503 1.124 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281170 BCXBYXMUNBRFFZ-HXUWFJFHSA-N 453.503 1.258 0 40 JDAB CCCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C 8683329 PGHMRKXLOJJJQN-UHFFFAOYSA-N 459.580 1.284 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)N1CCCCCC1 8771171 HHLGRXJOORFARG-UHFFFAOYSA-N 499.655 1.511 0 40 JDAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1C 8966273 KRKAZUKRVBPJRW-GBXCKJPGSA-N 469.563 1.744 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 8966325 GWQSAHHPBRMWBP-NRFANRHFSA-N 456.480 1.470 0 40 JDAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cncn2-c2ccc(F)cc2)c(=O)[nH]c1=O 9222818 RFTCQVCDCDJBAO-UHFFFAOYSA-N 478.484 1.937 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cc(F)ccc2F)c1 9577327 KKJXSJCKEMQTDS-LJQANCHMSA-N 483.493 1.143 0 40 JDAB Cc1cc(C)nc(SCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 9591139 CUJIUJBIJDMVPQ-UHFFFAOYSA-N 499.014 1.915 0 40 JDAB C[C@@H](OC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)C(=O)N1CC(=O)Nc2ccccc21 12976000 LHZNOGSXNPJZGV-CYBMUJFWSA-N 465.915 1.925 0 40 JDAB O=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 13097411 FMWQLSACRNLWAJ-UHFFFAOYSA-N 461.901 1.827 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3cccc(C(C)=O)c3)CC2)cc1 13135396 AMVQWPUTZNRSEX-OAQYLSRUSA-N 490.578 1.812 0 40 JDAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)c(=O)c2cc3c(cc21)OCO3 13628080 OOMOQKHRKYGSJO-NRFANRHFSA-N 490.560 1.865 0 40 JDAB CNC(=O)[C@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c2ccccc2O1 14236438 LIICRPVEAWBKEL-CJFMBICVSA-N 462.506 1.700 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010299 JRGUGONXPQSHRF-DOGKRZLPSA-N 484.915 1.974 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 16194831 ULLKPUCUOGNXHK-UHFFFAOYSA-N 494.522 1.529 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S[C@@H](CC(=O)Nc3ccc(F)cc3)C2=O)cc1 16754210 BTNMARYWEZLCBW-HNNXBMFYSA-N 480.499 1.504 0 40 JDAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19079814 UKXMVMSFEZPWFP-UHFFFAOYSA-N 485.547 1.491 0 40 JDAB COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 22851637 ODGJOIZKWSSTHG-QGZVFWFLSA-N 451.520 1.830 0 40 JDAB NC(=O)Cn1c(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc2ccccc2c1=O 23882878 ZDFPDUGABKZVLX-UHFFFAOYSA-N 495.605 1.267 0 40 JDAB O=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)cc2[nH]c1=O 25167837 WLLUUKWNSJLDNF-UHFFFAOYSA-N 452.895 1.515 0 40 JDAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 40146889 FKUMPORDOYJORA-LJQANCHMSA-N 496.582 1.679 0 40 JDAB CN(C[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1)C(=O)OC(C)(C)C 58017196 HJOUHKRYZZOWJQ-CYBMUJFWSA-N 452.533 1.484 0 40 JDAB COc1ccc(N2Cc3nn(CC(=O)N4CCN(c5cccc(OC)c5)CC4)c(=O)n3C2=O)cc1 66088651 FYGSKFAMVMMCNL-UHFFFAOYSA-N 478.509 1.399 0 40 JDAB CCCOC(=O)CSc1nnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1-c1ccccc1 95946461 UPPBEEOIAWKKII-UHFFFAOYSA-N 469.527 1.108 0 40 JDAB CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)ccc1Cl 100251668 QBSWHODZFGWCCU-GEYWLOKFSA-N 477.853 1.782 0 40 JDAB COc1cccc(N2CCN(Cc3coc(O)c(CN4CCN(C5CCOCC5)CC4)c3=O)CC2)c1 101412848 ONUAIWJFEXXGAC-UHFFFAOYSA-N 498.624 1.973 0 40 JDAB O=C1NC(=S)N/C1=C\c1cc(I)cc(I)c1O 102436295 OZRRUYWVCBIMAN-UQCOIBPSSA-N 472.045 1.947 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222699471 ZEEBCOMOYNLPFG-IBGZPJMESA-N 489.594 1.640 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCOCC2)c1 224753713 UHMMSXSJMSFBLY-GOSISDBHSA-N 461.584 1.998 0 40 JDAB Cc1cc2nc(C)n(CC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)c2cc1C 257215789 CRQZSFHARRDFJG-PXDATVDWSA-N 494.596 1.874 0 40 JDAB Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)CC[C@]2(C)O)n(C)c1=O 257301849 SAFLGJPSMSTZSX-HJPURHCSSA-N 499.959 1.121 0 40 JDAB CC(C)c1nc2cc(C(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)ccc2[nH]1 257319180 VRDCOUMSQPWHCC-XDHUDOTRSA-N 479.541 1.272 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCOCC3)C2)cc1Cl 408593865 ORSFURYIPNHDGF-MRXNPFEDSA-N 459.996 1.588 0 40 JDAB O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1 8627145 LMIDLHVFBOALFL-SGKWCMOWSA-N 477.964 1.797 0 40 JDAB biogenic,in-vitro CCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nc2cc(S(N)(=O)=O)ccc21 8725601 HLYFKDNNAACAJK-CYBMUJFWSA-N 462.553 1.752 0 40 JDAB Cc1ccccc1-n1nc2c(c1NC(=O)CN1C(=O)c3ccccc3C1=O)CS(=O)(=O)C2 8910450 RBXKBUBUPIINMN-UHFFFAOYSA-N 450.476 1.844 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N1CCN(C(=O)c2ccco2)CC1 9056481 BOIHOCCCCLODJR-UHFFFAOYSA-N 464.569 1.536 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)N(C)C[C@@H]1COc3ccccc3O1)c(=O)n2Cc1ccccc1 9115377 REGPHVJOZHXUCI-LJQANCHMSA-N 489.532 1.726 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9577641 OXDXAUHYRPQFJA-FQEVSTJZSA-N 463.531 1.612 0 40 JDAB CCOc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O 10287981 CVXUXLPIJMHPJB-UHFFFAOYSA-N 495.623 1.693 0 40 JDAB C[C@H](OC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)NC(N)=O 11307135 JRRPVKCYUONQSP-YFKPBYRVSA-N 477.120 1.161 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 12736841 ABNJKCXIKZFTBI-UHFFFAOYSA-N 475.445 1.969 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)NC(=O)N[C@H]1c1ccccc1 12796762 MJGZJQBSFNMPTG-FQEVSTJZSA-N 487.534 1.965 0 40 JDAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2OC)n1N)[C@H]1CCS(=O)(=O)C1 13069419 HCUWXTAUAKCANF-KBPBESRZSA-N 453.590 1.574 0 40 JDAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)C1 13729925 OMFBYMWACGDUHT-CQSZACIVSA-N 488.584 1.362 0 40 JDAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 14109829 WOTROTXCKZZDAX-UHFFFAOYSA-N 467.551 1.421 0 40 JDAB COCCN(C(=O)C[C@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14511262 QIMYQXNFDLHBAF-GOSISDBHSA-N 464.478 1.448 0 40 JDAB O=C(CCCNS(=O)(=O)c1cccc2nsnc12)OCCN1C(=O)c2ccccc2C1=O 19077220 GGKMSGPFZLWFHH-UHFFFAOYSA-N 474.520 1.589 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20611116 PPCQBNMKPYVVMJ-ZHNFZGJGSA-N 482.924 1.535 0 40 JDAB biogenic COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 32438806 RSOJIOZAMRHFSX-UHFFFAOYSA-N 463.578 1.110 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)n3nc(C)c(Cl)c3C)[C@H]2SC1 36007469 QBYLKYAIZJNCJE-VNQQYTOKSA-N 456.908 1.016 0 40 JDAB O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2C1 84672454 VORKZGMPBYXFTH-KDURUIRLSA-N 463.563 1.845 0 40 JDAB in-vitro O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 102917514 KXWPZSFTFNZROT-KDURUIRLSA-N 495.967 1.876 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)cc1 138757292 FVRKZGFHIWRWQU-MRXNPFEDSA-N 499.476 1.166 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222911090 PSKVUYNSUBSSNG-KRWDZBQOSA-N 457.552 1.817 0 40 JDAB CCS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 224339245 QKYIADBOOPIJGK-UHFFFAOYSA-N 473.617 1.028 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 225422677 AYFBIQGJXQIVJB-OAHLLOKOSA-N 481.546 1.772 0 40 JDAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1 408651716 DNBXDNGQLAQVGQ-MRXNPFEDSA-N 453.451 1.966 0 40 JDAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1ccccc1)C2 514287475 FGVPERCWRXUXAE-AKNSVXHUSA-N 479.577 1.867 0 40 JDAB Cc1nc(CCNC(=O)C[C@@H]2OC[C@H]3CN(c4ncccc4C(=O)N4CCCC4)CC[C@@H]23)no1 585109536 WHWRRJBCHYOILF-GGPKGHCWSA-N 468.558 1.599 0 40 JDAB O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1nccs1)CC2 1548889887 LPCSGAVJCXJICE-SJORKVTESA-N 492.623 1.201 0 40 JDAB CCOC(=O)Nc1ccc(N(C)c2ccc(F)cc2)cc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 1570005777 QFCIRTMTMBKUCC-UHZRXMQZSA-N 479.461 1.466 0 40 JDAB C[C@]1(c2cccc(C(=O)N3CCO[C@@H](c4ccc(S(C)(=O)=O)cc4)C3)c2)NC(=O)NC1=O 1641223643 WDTOFJAJKIATFZ-XMSQKQJNSA-N 457.508 1.358 0 40 JDAB COCCCNC(=O)Cn1c(=O)n(CC(=O)NCc2ccc(C)cc2)c(=O)c2sccc21 2687395 KPPABAUCCWUQLR-UHFFFAOYSA-N 458.540 1.002 0 40 JDAB CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c(C)n1 2783704 HIOKPWKVINOHFF-BLLLJJGKSA-N 480.597 1.516 0 40 JDAB COc1ccc(S(=O)(=O)NCCC(=O)N(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 8754058 ZTMUBLUSCIMMDR-UHFFFAOYSA-N 490.003 1.930 0 40 JDAB CCn1cc(C(=O)NCC(=O)N[C@@H](CO)Cc2ccccc2)c(=O)c2cc3c(cc21)OCO3 9435308 NKTUJOCQTZQWAY-MRXNPFEDSA-N 451.479 1.200 0 40 JDAB CC(C)n1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9512681 FZKJVFXMVACLJH-UHFFFAOYSA-N 495.631 1.606 0 40 JDAB COc1cc(C(=O)Nc2ccccc2N2CCN(C)CC2)ccc1OCC(=O)N1CCOCC1 9635477 WICRCDRILFQRIB-UHFFFAOYSA-N 468.554 1.937 0 40 JDAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(=O)NC1CCCCC1 10021382 GIKWOGYFCSUZHD-LSDHHAIUSA-N 459.499 1.901 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386112 IHGHIDXPNLVMBB-QGZVFWFLSA-N 455.559 1.906 0 40 JDAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12541555 MLKWDTKFCJPEQH-LJQANCHMSA-N 463.581 1.432 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C)Cc3ccccc3F)CC2)cc1OC 12743415 LSKLBXVVGGFXEC-UHFFFAOYSA-N 465.547 1.808 0 40 JDAB O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 12883432 VIKKRIPDMMYURS-FRLSHVLYSA-N 497.891 1.854 0 40 JDAB biogenic CC(C)CN(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)[C@@H]1CCS(=O)(=O)C1 13116243 DNXCJDKDRNBFKI-VLIAUNLRSA-N 453.586 1.503 0 40 JDAB O=C(O)C1=NO[C@@H]2[C@H]3C[C@@H]([C@H]12)[C@H]1C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]31 13399188 VHWWMGQZRGACBA-YHPYBDKASA-N 472.807 1.872 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 13693394 RHCSOQRCJRPGLF-ZDUSSCGKSA-N 452.510 1.880 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cc1 14199923 KBRTYIQZGLNSAF-UHFFFAOYSA-N 494.639 1.910 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)n2CC 15407335 NPCULHOLWBOHIU-UHFFFAOYSA-N 492.577 1.352 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1ccc(F)cc1 20676685 HQXFEYMSRPVIOW-OAQYLSRUSA-N 471.508 1.443 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22228259 NXUFEDGRLAXXHC-UHFFFAOYSA-N 451.932 1.294 0 40 JDAB COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4ccc(OC)cc4)CN32)cc1 22936777 UBOZSOMXHRSTHH-IMSXRSKXSA-N 466.582 1.831 0 40 JDAB biogenic,in-vitro O=C(CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1-c1ccccc1 40149530 LTZHAOSMHPJBNG-LJQANCHMSA-N 477.608 1.427 0 40 JDAB CCC[C@H](C)NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nc1 40158252 PWTKOAZQVUSPMA-INIZCTEOSA-N 453.590 1.454 0 40 JDAB Cc1noc(CCn2c(=O)c3cc4c(cc3n(CC(=O)NCc3ccccc3)c2=O)OCO4)n1 57354857 IRKZRIICIQWTSW-UHFFFAOYSA-N 463.450 1.142 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1 222633571 SWWHTHOKRFVMDW-UHFFFAOYSA-N 455.558 1.607 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCOCC1 222686407 VQAZQESVOVVRFJ-HNNXBMFYSA-N 462.524 1.978 0 40 JDAB CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCO)S(C)(=O)=O 223114884 SVSHXQAUXBTHBR-FQEVSTJZSA-N 482.002 1.280 0 40 JDAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1F 224577473 VHHJURPLXXJWIU-UHFFFAOYSA-N 453.511 1.879 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC[C@H]1COc2ccccc2O1 225282280 BCHFVQQCZOVBCO-SFHVURJKSA-N 476.551 1.605 0 40 JDAB CCc1cc2c(NCCCC(=O)N3CCOC[C@@]4(Cc5c(N)nc(N)nc5O4)C3)ncnc2s1 257264748 LVWXHSHZXKSDKB-JOCHJYFZSA-N 484.586 1.633 0 40 JDAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC1=O 643566496 STQKUXQLBVFVLM-RXVVDRJESA-N 480.565 1.328 0 40 JDAB CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)c(C)n1 2783705 HIOKPWKVINOHFF-WBMJQRKESA-N 480.597 1.516 0 40 JDAB CCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)C1 6472388 OHLVHILZSIEZKT-QGZVFWFLSA-N 459.634 1.938 0 40 JDAB COc1ccc(-c2nc(SCC(=O)N3CCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC 8901376 ZTYVKMAFRJUOTQ-UHFFFAOYSA-N 485.566 1.816 0 40 JDAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 9217289 QGJIGZVLDMUTAR-FQEVSTJZSA-N 458.536 1.872 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O 9335186 SSYNWKNRBLTBEO-UHFFFAOYSA-N 479.518 1.767 0 40 JDAB Cc1nnc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)s1 9382382 BNKPYIZKQVAEMN-UHFFFAOYSA-N 455.525 1.585 0 40 JDAB Cc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1S(=O)(=O)N1CCOCC1 9507406 XLHBJMITPQKLCE-UHFFFAOYSA-N 479.506 1.894 0 40 JDAB O=C(CSc1nnnn1-c1ccc(O)cc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9609657 BMKJPZLNJQCLHF-QGZVFWFLSA-N 459.553 1.676 0 40 JDAB COc1cc(-n2c(=O)c3ccccc3n(CC(=O)NC[C@@H]3CCCO3)c2=O)cc(OC)c1OC 9616010 NXNVCAZIXKWNGY-INIZCTEOSA-N 469.494 1.473 0 40 JDAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C(=O)N1CCc1ccccc1 9883671 FQEOWXVIFHGDPI-OAQYLSRUSA-N 499.589 1.524 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)CC2)c(C)c1 10218735 OHXOSIZYKIMAQN-UHFFFAOYSA-N 476.599 1.781 0 40 JDAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12679507 WPSVDVSSVIJUIA-UHFFFAOYSA-N 469.560 1.064 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)NC(=O)N[C@H]1C 12817437 IUQGSOITGIWNEE-ZDUSSCGKSA-N 483.518 1.288 0 40 JDAB CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1N1CCOCC1 12887133 CJGCKNPCZIDDAT-UHFFFAOYSA-N 460.604 1.375 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCn1ncc(=O)c2ccccc21 12905111 IWLFDENMHFNPGS-QGZVFWFLSA-N 457.556 1.618 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 14114710 CLSBMXREZPJSHI-MRXNPFEDSA-N 465.576 1.073 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16013166 LPKBYCXQBOYVBB-SYSFZUQMSA-N 466.925 1.753 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 16188039 AFSBJUQCCZHSRE-UHFFFAOYSA-N 482.511 1.767 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1 20533505 NCBAIPTUFVKRLZ-UHFFFAOYSA-N 474.949 1.410 0 40 JDAB CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nnc(SCC(N)=O)n3c2c1 23126248 KQISGQRIBSMPHQ-UHFFFAOYSA-N 450.524 1.808 0 40 JDAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H]3CCCO3)nnc12 33292179 RRLGHEGIPJNCSI-MRXNPFEDSA-N 486.598 1.594 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 38753283 WSOHFNJXDQDFLA-IBGZPJMESA-N 467.569 1.883 0 40 JDAB CCOC(CNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1)OCC 56945861 VQUIGAFIUWSBSH-FQEVSTJZSA-N 476.549 1.914 0 40 JDAB CC(=O)[C@H](C)n1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C 57389609 UZCAXDMMNCTCMB-AWEZNQCLSA-N 458.950 1.857 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 223877683 DMNLYMRMAUQUGN-QGZVFWFLSA-N 479.624 1.826 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226037502 DHXFDLBXWQSZEZ-UHFFFAOYSA-N 467.613 1.635 0 40 JDAB COC(=O)/C=C\C(=O)N[C@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 253636173 PQKHESYTSKMWFP-QBHALKAPSA-N 454.523 1.170 0 40 JDAB COCCn1cnc2cc(C(=O)N3CCC[C@]4(CC3)Cc3c(n(C)c(=O)n(C)c3=O)O4)ccc21 257233368 GOZKOBQWIFKWLK-DEOSSOPVSA-N 467.526 1.080 0 40 JDAB Cc1sc(NC(=O)CN2CC[C@@]3(CCCN3S(C)(=O)=O)[C@@H](O)C2)nc1-c1ccccc1 257288976 PWMDMDRIZDYKTH-UWJYYQICSA-N 464.613 1.918 0 40 JDAB COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCC(C)CC1 257308383 TWNKEGOKEFURPS-ZEQRLZLVSA-N 474.646 1.515 0 40 JDAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575426644 XRTKWAWKTUJCHX-SJORKVTESA-N 454.526 1.007 0 40 JDAB CCOC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)c(C)c3)C2)CC1 585282417 JRLFZFAJQRANNO-DEOSSOPVSA-N 481.565 1.392 0 40 JDAB O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1cccs1)CC2 1548891107 WKTLDHZZDBVEEO-MJGOQNOKSA-N 491.635 1.806 0 40 JDAB CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)c1ccc3ccccc3n1)OC[C@H]2n1ccc(O)nc1=O 2037977811 LGJLDEDJEQBEAF-IZBJGVDFSA-N 452.467 1.387 0 40 JDAB CC1(C)[C@@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2[S@@]1=O 4064872 YAAZDVWYKQUGLX-NONRMBIHSA-N 481.785 1.705 0 40 JDAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccccc4)CO[C@H]23)c1 4147546 FOPSKFJOVPKMEP-INDMIFKZSA-N 466.523 1.821 0 40 JDAB biogenic,in-vitro COCCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(OC)cc2)C1 4236301 JYZPCKXYOASGTE-JKSUJKDBSA-N 461.540 1.640 0 40 JDAB biogenic,in-vitro COc1ccccc1CN(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 4354961 BNCKSFODLLJJSC-FQEVSTJZSA-N 489.594 1.606 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1CCOCCO 8724547 XDEYKMPGCIWCOL-UHFFFAOYSA-N 463.897 1.616 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1 8876873 AIQCJXOKIMACLF-UHFFFAOYSA-N 487.365 1.728 0 40 JDAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 9389676 QRQXXYLNDIHPKS-UUOWRZLLSA-N 491.508 1.118 0 40 JDAB O=C(NCc1ccccc1F)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9576299 CHIQZWOGORCYMO-SFHVURJKSA-N 469.922 1.649 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 9995985 BIEGSUYFSPBQIM-UHFFFAOYSA-N 474.539 1.396 0 40 JDAB CN(CC(=O)NCc1ccc(CS(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Cl)s1 10706311 YTEFPEIYQIFJEK-UHFFFAOYSA-N 451.979 1.127 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12885135 MQMVWMSTMQUXLU-LRGYGIHKSA-N 494.548 1.594 0 40 JDAB biogenic CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 15452630 DPBRXJDOKUXECY-UHFFFAOYSA-N 473.530 1.250 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 15513252 DKSCTODMKCABLH-UHFFFAOYSA-N 451.570 1.368 0 40 JDAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 17114225 UWKMYRQVLYKZCY-UHFFFAOYSA-N 452.508 1.512 0 40 JDAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCN2CCOCC2)C1 19938209 YLNXZIKQAVKYEO-QGZVFWFLSA-N 474.023 1.978 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](NCCN1CCOCC1)c1ccccc1 22920426 CVWOJXSYTSMZDL-HSZRJFAPSA-N 488.610 1.309 0 40 JDAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccc(Br)o3)CC2)s1 23141886 MBCBLNUIEAVBRB-UHFFFAOYSA-N 490.405 1.711 0 40 JDAB O=c1ccc2ccc(OS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2o1 23742541 MLYVBGSHMKQSMA-UHFFFAOYSA-N 451.478 1.582 0 40 JDAB Cc1cc(=O)nc2sc(N3CCN(C(=O)[C@@H](NS(=O)(=O)c4cccs4)C(C)C)CC3)nn12 32909769 JASQSXKUBIKSIC-INIZCTEOSA-N 496.640 1.173 0 40 JDAB CSc1cccc(NC(=O)N2CCN(c3nc(N4CCOCC4)nc(-n4ccnc4)n3)CC2)c1 35598024 PHQGQWHKIIGGFT-UHFFFAOYSA-N 481.586 1.970 0 40 JDAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1C 67338141 ZWZUBWDYXIRWBV-UHFFFAOYSA-N 496.593 1.899 0 40 JDAB Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccncc2)CC1 70893792 XRVRUPASYKRHGC-UHFFFAOYSA-N 499.593 1.537 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 72406353 RSRJBWWBQLYSIX-INIZCTEOSA-N 451.955 1.861 0 40 JDAB COc1ccc(-n2nnnc2C2(N3C[C@]45C=C[C@@H](O4)[C@H](C(=O)O)[C@@H]5C3=O)CCCCC2)cc1 100233556 DJVBNMPYSWDCFZ-MIVHDCIWSA-N 451.483 1.697 0 40 JDAB O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C1=O 217610879 NZXXEJJDQVYQIM-ROXILAINSA-N 458.517 1.700 0 40 JDAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCCCOC(C)C)cc1 260719634 KRYYTDLCNKKKAA-QGZVFWFLSA-N 457.593 1.235 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408624672 RCBSTYNXVBMJAU-QGZVFWFLSA-N 475.567 1.825 0 40 JDAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12 408917840 BULSXQMQOGZROT-QZNHQWIBSA-N 497.241 1.557 0 40 JDAB O=C(CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)Nc1ccc2c(c1)OCCO2 1634928322 DQBYTCWEUURRAI-MSOLQXFVSA-N 455.467 1.285 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C 3380903 FMWYFUJUJILXFD-FYJFLYSWSA-N 460.940 1.385 0 40 JDAB CN(C)c1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4cccc(N(C)C)c4)CO[C@H]23)cc1 4147630 ABWQTJRKWGUWJQ-FNAHDJPLSA-N 479.541 1.735 0 40 JDAB biogenic,in-vitro CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 6197455 VBTHZZUPVMTMAA-DZGCQCFKSA-N 462.528 1.297 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1OC 8708307 LRXMYHSYUOCSCX-QFIPXVFZSA-N 490.538 1.360 0 40 JDAB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1 9192823 SJEGKBYFSIRQJP-UHFFFAOYSA-N 467.559 1.428 0 40 JDAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCN(C(=O)c2cccs2)CC1 9640936 CMYLQWYFQVQDLJ-HXUWFJFHSA-N 484.578 1.159 0 40 JDAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O 9647055 IQULFNXRSCKNPP-JTSKRJEESA-N 462.572 1.161 0 40 JDAB CCN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9963883 MMLJIFZVABBIMO-UHFFFAOYSA-N 490.472 1.483 0 40 JDAB O=C(CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 10109517 CAIKVEAFUZZHBV-JKSUJKDBSA-N 485.609 1.280 0 40 JDAB Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 12881138 FDOBKSORXORXLO-MRXNPFEDSA-N 457.508 1.620 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NCC1(N2CCOCC2)CCCCC1 13121359 OBFNXBLYSRZVLC-UHFFFAOYSA-N 478.659 1.285 0 40 JDAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 13128410 GZRSLRLIYJMIMQ-UHFFFAOYSA-N 488.563 1.022 0 40 JDAB O=C(CCCn1c(=O)oc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 14246949 AUXZDNUKARJNID-UHFFFAOYSA-N 461.496 1.740 0 40 JDAB COc1cc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OCC(N)=O 16403805 FYNUITSPSYRSCB-UHFFFAOYSA-N 452.485 1.175 0 40 JDAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(SCC(N)=O)s3)CC2)c(F)c1 22068566 MDLADFDEYGXIHZ-UHFFFAOYSA-N 469.589 1.898 0 40 JDAB O=C(c1ccc(Cn2ccccc2=O)o1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22759743 LXPZZYAPJPTSCE-UHFFFAOYSA-N 451.508 1.517 0 40 JDAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)s1 23141876 SGIQRNQQQYWZFE-UHFFFAOYSA-N 453.565 1.423 0 40 JDAB CCCn1c(=O)n(CC(=O)Nc2cc(C)nn2-c2ccccc2)c(=O)c2c1nc(C)n2CCOC 32810153 MJHQNZXHPRFWKG-UHFFFAOYSA-N 479.541 1.857 0 40 JDAB CN1CCN([C@@H](CNS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)c2cccs2)CC1 48313102 XVUSDMNHIQCVFO-SFHVURJKSA-N 472.658 1.265 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1Cc1ccc(C(=O)OC)cc1 96794329 SLVQTFFNGZPINR-NAWSQEDCSA-N 481.526 1.704 0 40 JDAB COCCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 225898012 YKRVWMLESNDMIL-UHFFFAOYSA-N 457.604 1.573 0 40 JDAB O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@@H]13)CC[C@@H]2O 253399136 IMDCEIHVQRTHAY-NRTAZHGZSA-N 471.598 1.953 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)OC[C@@H]1n1ccc(O)nc1=O 257322751 WHGGIJCHABQINE-RDPSFJRHSA-N 479.537 1.581 0 40 JDAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)COCC(=O)O)Cc2cc(F)ccc21 643572933 QBTUMQAYAHSJDZ-UHFFFAOYSA-N 481.565 1.987 0 40 JDAB CCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1 638062 SMABKQITWSULJJ-QGZVFWFLSA-N 469.235 1.465 0 40 JDAB CC(C)(CNC(=O)CN1C(=O)c2ccccc2C1=O)CNC1=NS(=O)(=O)c2ccccc21 4400050 BURCNAKXGHFUNZ-UHFFFAOYSA-N 454.508 1.164 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2cc(C)ccc2C)cc1 6552299 LHBOKZVPXBKCQZ-HXUWFJFHSA-N 489.594 1.919 0 40 JDAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 9265030 NAGMGPRFOXOBHY-UHFFFAOYSA-N 456.528 1.906 0 40 JDAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 9377877 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JERKWCFGANAJNY-MQVJKMGUSA-N 498.696 1.569 0 40 JDAB O=C(COC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13098057 YVOUYJSUHZFPFN-UHFFFAOYSA-N 455.496 1.877 0 40 JDAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)C2=O 13117142 LPWYHLKMTQALAN-BFUOFWGJSA-N 489.019 1.735 0 40 JDAB C[C@]1(NC(=S)Nc2ccc(NC(=S)N[C@]3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1 13865104 ZPASPVIQRVTDSJ-HDICACEKSA-N 490.698 1.414 0 40 JDAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 14189935 FREJIHMZHUCSCR-ZWKOTPCHSA-N 477.608 1.241 0 40 JDAB COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 15941535 MZHPLBAHDVVYCB-UHFFFAOYSA-N 451.520 1.481 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 16450907 HLRCMWZNZOWJST-QPJJXVBHSA-N 485.606 1.944 0 40 JDAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1OC 16959815 UYZWUQKFYWNSEO-UHFFFAOYSA-N 499.589 1.615 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 20007406 OLVUBRYOLHTPRW-NRFANRHFSA-N 475.611 1.732 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20030655 XCCJYYKGSCIKKA-UHFFFAOYSA-N 491.566 1.980 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 21131226 FDNBFQQDCVKWRW-HUUCEWRRSA-N 477.514 1.999 0 40 JDAB C[C@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22368463 ZZOJNAKHVVASCG-ZDUSSCGKSA-N 454.526 1.462 0 40 JDAB O=S(=O)(Cc1ccccc1)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 23873085 BNLBEYWMPRXPCR-UHFFFAOYSA-N 479.624 1.355 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)C[C@H](C)O1 30665763 PWPPBTMMWYZOPU-OALUTQOASA-N 494.658 1.602 0 40 JDAB CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 57296865 CXBGOBGJHGGWIE-NKWXPJCESA-N 456.539 1.641 0 40 JDAB COc1cc([C@H](c2nnnn2Cc2ccco2)N2CCC(C(N)=O)CC2)cc(OC)c1OC 57671307 DTPCIKNMZSXIAE-LJQANCHMSA-N 456.503 1.627 0 40 JDAB NC1=C2C(=O)Oc3cc(O)ccc3[C@H]2[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2S1 79476096 CZVRAYMLVBDFAA-JZXOWHBKSA-N 452.444 1.641 0 40 JDAB COC(=O)c1c(NC(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@H](C)C2 97527146 PNKVIXOYBYMGPX-GJZGRUSLSA-N 462.616 1.883 0 40 JDAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1O 100872087 OVDSQHZLEDMWIU-LIUKFXCRSA-N 488.543 1.709 0 40 JDAB CCOc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224714488 OCLZAQYRLAQHKB-UHFFFAOYSA-N 461.584 2.000 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 225559529 FKPTWVOCFGGKRU-FQEVSTJZSA-N 497.595 1.287 0 40 JDAB Nc1nccnc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575670 YQKFASSPADLVCH-UHFFFAOYSA-N 453.543 1.979 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1cc(Cl)ccc1OC[C@@H](C)N)C(=O)O 2037879659 JZZYBNIBBYGGCU-TYYYEBLRSA-N 470.954 1.045 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 2134430 FXUYFTSKCDUEBN-NAIAOIPJSA-N 478.498 1.315 0 40 JDAB biogenic CC(C)CN(C(=O)CN(C)CC(=O)Nc1cccc(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3352092 LMIJDGBFENMPQO-UHFFFAOYSA-N 476.553 1.473 0 40 JDAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2ccccc2OC)CC1 8385486 XLVOIVRFRFZPTR-UHFFFAOYSA-N 462.572 1.293 0 40 JDAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCNC1=O 8632738 UZMLABLXABBSBQ-UHFFFAOYSA-N 458.478 1.008 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1c(C)nc2ncnn2c1C 8776086 VXRKBUCAZGKNRX-QGZVFWFLSA-N 459.576 1.505 0 40 JDAB C[C@@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 8966244 CVXHRYIMIHGEGQ-GOSISDBHSA-N 450.605 1.978 0 40 JDAB CC(C)OC(=O)c1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)cc1 9501331 FAHIDXXWHDAGAT-VBKZILBWSA-N 496.513 1.601 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 9576621 JDDGUVYMWBOFIW-GOSISDBHSA-N 451.932 1.510 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccccc1)N(C)C)c(=O)n2Cc1ccccc1 12556484 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CCN(C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1)[C@H]1CCS(=O)(=O)C1 9671743 NROBQDBJPNOFOE-AWEZNQCLSA-N 476.646 1.954 0 40 JDAB CN(CC(=O)Nc1cccc(F)c1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2 9866798 RLACQYRHWPOWFA-UHFFFAOYSA-N 451.476 1.362 0 40 JDAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1=O 12567141 UAKXBUDYLHNMTB-HSZRJFAPSA-N 486.550 1.068 0 40 JDAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022295 NDQQAFYXYIQWJA-NZQNYPKQSA-N 497.349 1.288 0 40 JDAB CCC[C@@H](C(=O)NC1CCCC1)N(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 19941104 VSMVIKUFXPVYSY-FQEVSTJZSA-N 487.605 1.630 0 40 JDAB C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 20466911 XFOLONRXEUKXCE-WMRYYIFGSA-N 487.645 1.483 0 40 JDAB biogenic,in-vitro C[C@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2C(N)=O)C1 20572216 NUTVPLHOIDLALZ-HNNXBMFYSA-N 476.624 1.917 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 22797465 BFTAKFBGJHTZGN-LJQANCHMSA-N 491.635 1.810 0 40 JDAB CCc1ccc(C(=O)NCc2ccc(OC)c(C(=O)OC)c2)cc1S(=O)(=O)N1CCOCC1 23111306 PNDRWXYIXBGSCR-UHFFFAOYSA-N 476.551 1.995 0 40 JDAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC1)C2=O 23762824 OAGVIPLPRZCNKQ-HXOBKFHXSA-N 492.598 1.612 0 40 JDAB O=C1COc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)ccc2N1 25041617 RHIGHCYNAVKXAD-UHFFFAOYSA-N 486.369 1.988 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cn2nnc(-c3ccccc3)n2)CC1 25666367 MUVMIOCUOIBAEJ-UHFFFAOYSA-N 456.528 1.465 0 40 JDAB O=C(c1ccc(F)c(F)c1)c1ccccc1C(=O)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 32853754 INRAPIRLFMUMCC-MRXNPFEDSA-N 476.501 1.915 0 40 JDAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc12 36357222 LUEXQILLUDSFOP-QZCPTFHJSA-N 454.483 1.849 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1cccc(CN3CCOCC3)c1)O2 38831857 SAVSXJMSJDXXTI-JOCHJYFZSA-N 459.568 1.671 0 40 JDAB CC(C)(Oc1ccc([C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O 44963335 MYNDGFQJJNDCJU-WCBHIPQGSA-N 496.896 1.580 0 40 JDAB in-vitro NC(=O)c1ccn(-c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)n1 62613591 WTBNFUBJWNZFGM-UHFFFAOYSA-N 489.941 1.898 0 40 JDAB C[C@]12N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n3[C@H](c3ccccc3O1)[C@H]2C(N)=O 95101244 NHUKYKGRNVDCFL-OUGREXTGSA-N 457.458 1.773 0 40 JDAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1OC 113934335 QFYHLJFEOVDPGE-UHFFFAOYSA-N 477.539 1.581 0 40 JDAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 408556501 DEXGGMGCGXSMEJ-UHFFFAOYSA-N 457.980 1.863 0 40 JDAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408610113 UXKHGODHIQTTAP-MRXNPFEDSA-N 461.540 1.435 0 40 JDAB Cc1cccc(NC(=O)Nc2cccc(CNC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)c2)c1 517101180 VHRKEJSWBGRARR-UHFFFAOYSA-N 475.509 1.703 0 40 JDAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)Cn3cccn3)CCO2)ccc1Cl 585283936 FYMGCAFTJCUNAN-HSZRJFAPSA-N 476.961 1.770 0 40 JDAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)cc1 4093177 WXDMOVVFEJFZDG-HXUWFJFHSA-N 451.531 1.520 0 40 JDAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O)c1ccc(F)c(Cl)c1 8624576 HZXVPQGQGWISEJ-PABCKOPISA-N 491.947 1.437 0 40 JDAB biogenic,in-vitro COc1ccc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)cc1S(=O)(=O)N(C)C 9157396 ZGYPZMJSVOEWBP-UHFFFAOYSA-N 471.495 1.197 0 40 JDAB COc1ccc(CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1 9253641 DEKJUSJOMVHEHY-UHFFFAOYSA-N 473.551 1.790 0 40 JDAB O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cccc(-n2cnnn2)c1 9514678 YEYKSJJZKSZYSM-LJQANCHMSA-N 455.496 1.035 0 40 JDAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]c2=O)cc1 9518115 NOXDNFBICQSUCU-UHFFFAOYSA-N 483.506 1.750 0 40 JDAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 9668767 QMOTWZAXHNXXIU-UHFFFAOYSA-N 467.507 1.978 0 40 JDAB CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)c1 9723602 XYQQJGOLKMZRTE-UHFFFAOYSA-N 465.333 1.992 0 40 JDAB COCCN(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 9911459 UPJZMQOPOMXKTC-QHCPKHFHSA-N 463.498 1.105 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 10232192 SFKARFLLTSZNEM-KRWDZBQOSA-N 464.394 1.693 0 40 JDAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1 11904675 ARBCXGIKISDJLA-UHFFFAOYSA-N 478.596 1.614 0 40 JDAB CC[C@H](C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[C@H]1CCS(=O)(=O)C1 13040140 MYAYYMBEKFRBFN-OALUTQOASA-N 471.645 1.116 0 40 JDAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CC=C(c3ccccc3)CC2)C1=O 14198310 IOOCVZYBFCGZBC-XMMPIXPASA-N 457.494 1.745 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 16009782 OQIFGHCCGGCTNG-SAQZZPNQSA-N 452.898 1.444 0 40 JDAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16010102 QUYBGSKJGHEJLJ-WBRFWCBQSA-N 454.870 1.149 0 40 JDAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nnc(COc3ccccc3F)n2N)c1C(N)=O 18524937 GSABRYBGSYYYTE-UHFFFAOYSA-N 492.489 1.618 0 40 JDAB COCCn1cnc2c1c(=O)n(C[C@H](O)COc1ccc(Cl)cc1)c(=O)n2CC(C)C 25052148 VXOPVRNOJBLUSG-INIZCTEOSA-N 450.923 1.755 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 25082990 DJTLCRSAUABJMB-INIZCTEOSA-N 476.555 1.271 0 40 JDAB C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(OC(F)F)cc1 32669970 CYJSUHQSFUUGGT-AAEUAGOBSA-N 473.454 1.324 0 40 JDAB CN1CC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1=O 32739307 NUVZRMXHXVQIKW-UHFFFAOYSA-N 492.476 1.092 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1 32811009 MAPIIZBCJHVIMU-UHFFFAOYSA-N 469.567 1.870 0 40 JDAB Cc1ccc(CNC(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCOCC3)CC2)cc1 33301069 YXQVTFGOUWBEAF-UHFFFAOYSA-N 458.584 1.944 0 40 JDAB O=S(=O)(NC[C@H]1CCCO1)c1cccc2c(S(=O)(=O)NC[C@H]3CCCO3)cccc12 38711154 YIZYSVPDIYXLRV-HZPDHXFCSA-N 454.570 1.754 0 40 JDAB COc1ccccc1N(CCC(N)=O)C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 40016015 IZBVVKYBFWHAKY-INIZCTEOSA-N 470.551 1.765 0 40 JDAB Cc1nnc(NC(=O)CCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 44893312 QOJJRWLFFMCYHD-UHFFFAOYSA-N 455.537 1.628 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222853424 DSLLLZHIASXQGA-KRWDZBQOSA-N 462.572 1.471 0 40 JDAB C[C@@]1(O)C[C@H](O)CN(C(=O)CCCc2nc3cc(F)ccc3[nH]2)C[C@H]1n1cnc2c(N)ncnc21 257325905 WUYFBAKWIBHZQU-DJKDLEHESA-N 482.520 1.332 0 40 JDAB COc1ccc([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCC(C(N)=O)CC2)cc1OC 1349874 XEYFNAZLYOONNW-JOCHJYFZSA-N 480.525 1.754 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2)s1 2798286 JKSGJOGGZPWNTE-WMLDXEAASA-N 462.578 1.920 0 40 JDAB O=C(C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 3418248 DHFPSYLSPJAMMM-QZTJIDSGSA-N 472.519 1.589 0 40 JDAB O=C(Cn1ccccc1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F 9253800 MUKVKFCXRAMGIW-UHFFFAOYSA-N 475.445 1.449 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n(C)c1=O 9335242 ANWKPBBVSDGMHY-UHFFFAOYSA-N 473.795 1.288 0 40 JDAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccn2)CC1 9491279 JTODRQQIOFEMNN-SFHVURJKSA-N 459.572 1.252 0 40 JDAB CNC(=O)[C@@H]1CN(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2ccccc2O1 9548875 QDCVXXKBCOXTDY-NQIIRXRSSA-N 457.552 1.216 0 40 JDAB O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 9600217 BSFCIPQVRQJVQA-SFHVURJKSA-N 496.383 1.271 0 40 JDAB CCn1c(=O)c(C(=O)CSc2nnnn2C2CCCC2)c(N)n(Cc2ccccc2)c1=O 9739568 ALGYCPGOOZQSDU-UHFFFAOYSA-N 455.544 1.737 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCOCCOCCOCCOCC2)cc1 9873325 QZVDORHXCFFACW-JOCHJYFZSA-N 486.631 1.597 0 40 JDAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 12904382 RWWIEXVGTPPQTH-SUMWQHHRSA-N 456.948 1.427 0 40 JDAB CC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 13655316 MICNPGBPLIOJGF-MSOLQXFVSA-N 451.589 1.737 0 40 JDAB COc1cccc(CCNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1 13732089 JZDGLZHALXHULM-UHFFFAOYSA-N 452.554 1.919 0 40 JDAB COCCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1 20716273 SCHKVLXAKDKSMV-SFHVURJKSA-N 453.337 1.436 0 40 JDAB O=C(O)c1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccccc4F)C3=O)CC2)cc1 23990242 XOFOMUGEALJYDQ-SFHVURJKSA-N 461.471 1.162 0 40 JDAB COc1cc(=O)[nH]c(NC(=O)COC(=O)c2ccccc2OS(=O)(=O)c2cc(C)ccc2C)n1 25058731 WNUVYIRNQMAQJJ-UHFFFAOYSA-N 487.490 1.959 0 40 JDAB Cc1cccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)c1C 32945078 HNWCZJXVXQHNBZ-HOTGVXAUSA-N 459.524 1.874 0 40 JDAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 32975535 TYCXGKCOCBPDTQ-UHFFFAOYSA-N 458.500 1.471 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccs1 57416072 QHCYIEJXVLOJCH-LJQANCHMSA-N 475.615 1.725 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 138957535 ADHSVQHBVZDAGA-GOSISDBHSA-N 467.478 1.847 0 40 JDAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCCO)cc1 222869623 MSFQPOVIBBFERO-GOSISDBHSA-N 493.601 1.972 0 40 JDAB COc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1CN1CCOCC1 257295572 QYYHLHIZIMXVOZ-UHFFFAOYSA-N 468.553 1.050 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 3264087 RYUKBZNRKAPPPW-UHFFFAOYSA-N 478.486 1.829 0 40 JDAB Cc1c(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)c(=O)n(-c2ccccc2)n1C 3377009 ASYQFVORLCSZRZ-RUZDIDTESA-N 459.506 1.902 0 40 JDAB COc1ccc([C@@H](C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1OC 6134429 PNKBOBKNKMCJPS-SFHVURJKSA-N 493.586 1.180 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)C[C@@H](C)O1 8735928 MAQVEKXWUDMJOD-HZPDHXFCSA-N 478.571 1.678 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(NC4CC4)s3)CC2)cc1OC 9515923 QSUPNFBYQXHZEA-UHFFFAOYSA-N 499.640 1.755 0 40 JDAB CN(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl 10386215 DYYLYGJFOHUVBM-CYBMUJFWSA-N 485.372 1.154 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 12080742 MTJUGKVYKKZEAI-NRFANRHFSA-N 464.478 1.170 0 40 JDAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(OC)c(OC)c(OC)c4)nc32)cc1 12080843 UAYIVYKAZCUEKX-UHFFFAOYSA-N 451.439 1.909 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12377843 DWFUJLNDNATWOD-LXHROKJGSA-N 466.439 1.351 0 40 JDAB CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1 12545499 BYVLQBXSLGZVPZ-UHFFFAOYSA-N 474.558 1.641 0 40 JDAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCCN(S(C)(=O)=O)CC1 12590833 CJCVUCBXESOJBC-OAHLLOKOSA-N 478.537 1.836 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 13039324 USTGDLFXKRYWHA-QFIPXVFZSA-N 470.507 1.228 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 13102622 ZXSQCYVLHXZNEA-HSZRJFAPSA-N 470.551 1.128 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)C1=O 14235098 WWKQLWBRDWESEB-MBSDFSHPSA-N 486.550 1.646 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 15959136 BMDTUJQSZRATGT-BKJGLDIHSA-N 482.924 1.453 0 40 JDAB biogenic CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C[C@@H]3CCS(=O)(=O)C3)n1C)n2CC 18668364 MTZOBLJTTFJVDY-ZDUSSCGKSA-N 495.631 1.104 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2CCc1ccccc1 20354951 HTXIMPZAOFTQCA-UHFFFAOYSA-N 458.566 1.984 0 40 JDAB O=C(CSc1nnnn1Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22358644 VVJAGLHVSWVYGH-UHFFFAOYSA-N 452.540 1.887 0 40 JDAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NCc1ccc(CN2CCOCC2)cc1 22928514 VJECBQFACYZBCJ-UHFFFAOYSA-N 466.582 1.682 0 40 JDAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)ccc21 35338766 XWUJUGQLRHFESI-QHCPKHFHSA-N 463.534 1.757 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2ncnc3c2cnn3C)CC1 36033975 FDTXFVJBRZEILK-UHFFFAOYSA-N 453.572 1.801 0 40 JDAB CC(C)N1C(=O)c2ccc(C(=O)N3CCN(CC(=O)N4CCCC[C@@H]4C)CC3)cc2S1(=O)=O 40153763 DVTJKDKMBMFDTG-KRWDZBQOSA-N 476.599 1.398 0 40 JDAB COc1cccc([C@@H]2C[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)N(C)S(=O)(=O)N2)c1 57730367 OHZTXIXUNWOQEO-RBUKOAKNSA-N 463.556 1.651 0 40 JDAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-n1cnnc1 223131084 ZUQPEWONOZRJGF-NHCUHLMSSA-N 452.588 1.708 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 223336064 YISOVEINDVNRTR-UHFFFAOYSA-N 497.595 1.893 0 40 JDAB CN([C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1)S(C)(=O)=O 224268361 XBGHXBQDYGYRCG-IBGZPJMESA-N 469.585 1.065 0 40 JDAB CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](/C=C\COc3ccccc3C1)C2 253396529 DXFMMZQVCJNVRP-CJNRHSBSSA-N 482.581 1.139 0 40 JDAB COc1cc(CN2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)ccc1OCC(N)=O 257212480 CDQKCMYNURQFFH-HSZRJFAPSA-N 477.945 1.738 0 40 JDAB CN(C(=O)c1ccc(CN2CCCC2)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 257238211 HJZPOGZCUMKDIE-WZOHSFFVSA-N 479.585 1.421 0 40 JDAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCN2CCOCC2)cc1 408618834 HCANGDIMFSCZGT-UHFFFAOYSA-N 461.584 1.377 0 40 JDAB Cn1cc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)ccc1=O 585286730 QNXWCWQROFVVIK-XMMPIXPASA-N 489.956 1.578 0 40 JDAB CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643564373 HSGDYRWFLCGXIU-UQASEVPWSA-N 458.559 1.129 0 40 JDAB C[C@]1([C@H](O)CO[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 1772591014 KXBJSCLFLJEGIJ-UHLXZNMOSA-N 498.613 1.198 0 40 JDAB Cn1cccc1C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 3341069 ZEODIIYHDXJTBM-UHFFFAOYSA-N 461.418 1.212 0 40 JDAB COC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1 5575061 UXKXOAYJNUSFRF-RTBURBONSA-N 473.551 1.748 0 40 JDAB O=C(c1ccccc1/[S@](=N/S(=O)(=O)c1ccccc1)N1CCOCC1)N1CCOCC1 6073284 BMTRASYGIYQXFU-PMERELPUSA-N 463.581 1.956 0 40 JDAB COc1ccc(-c2nnn(Cc3nnc(SCC(N)=O)n3-c3ccccc3)n2)cc1OC 9409995 GUOBHWZDNMKUPI-UHFFFAOYSA-N 452.500 1.564 0 40 JDAB COc1ccc(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCCCC1 9411657 VPJSTFQGQLESIO-INIZCTEOSA-N 496.615 1.766 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 9502482 HIIOHDWSRYMXQQ-XMMPIXPASA-N 484.578 1.518 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1OC 9955264 VXAXVJMREQVWFB-UHFFFAOYSA-N 486.524 1.224 0 40 JDAB Cc1nn([C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12872458 XJPMASBKQSKYFH-RDJZCZTQSA-N 466.585 1.116 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 12974347 LTVYIUHNVXBHCG-LJQANCHMSA-N 458.584 1.753 0 40 JDAB CCCCn1c(N)c(N(C(=O)Cn2nnc(-c3ccsc3)n2)C2CCCC2)c(=O)[nH]c1=O 13121173 KTKHKDUHAHLAQG-UHFFFAOYSA-N 458.548 1.610 0 40 JDAB CNC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 13757279 CCXXHIOAOJVUHK-OSZJIOELSA-N 455.592 1.126 0 40 JDAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1 16682933 BJANZOFQBHJFSP-UHFFFAOYSA-N 453.561 1.977 0 40 JDAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1cc(Cl)c2c(c1)OCCO2 18231923 KYROHGZQBVUTGP-UHFFFAOYSA-N 456.904 1.828 0 40 JDAB CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 20031095 LEOMAOSWXFGIBE-UHFFFAOYSA-N 480.395 1.968 0 40 JDAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\N=C(S)NC3=O)c3ccccc32)cc1 27022890 XCMDMJCMCMXVOD-ZCXUNETKSA-N 450.476 1.975 0 40 JDAB O=C(CN1CCN(CN2C(=O)N[C@@H](c3ccccc3OC(F)(F)F)C2=O)CC1)N1CCCCC1 32932629 PVDFAKSYFZJEAT-IBGZPJMESA-N 483.491 1.766 0 40 JDAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1 35399894 XHFOHAONLRGDJY-UHFFFAOYSA-N 458.548 1.617 0 40 JDAB C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36384820 HYPRFXDYZFMKQS-KRWDZBQOSA-N 494.614 1.701 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 36386956 SEXDOZOTMNZKKX-SFHVURJKSA-N 456.568 1.898 0 40 JDAB Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)/N=c3/sccn3CC(N)=O)cc2)cc1 38165700 ZBTYRLKRNJXFIM-HIXSDJFHSA-N 459.553 1.684 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)c1 96302102 OJATXKDBEIFFKM-FQEVSTJZSA-N 481.553 1.010 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 100253305 JHUFGLRYBFTRHU-SRCYTUNASA-N 477.517 1.598 0 40 JDAB CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 102673272 CCXXHIOAOJVUHK-GKJHBJHPSA-N 455.592 1.126 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 222844922 MNILUKNKVYHPIG-UHFFFAOYSA-N 481.640 1.957 0 40 JDAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408656210 IOXICPMMLQZCOH-SNHGZMDHSA-N 454.479 1.788 0 40 JDAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)nc(O)nc3O)c(=O)n2[C@H]1c1ccc(C)cc1 408832154 RJENPFHAGOGLIM-MBSJSRAVSA-N 468.491 1.014 0 40 JDAB COc1cc(CNC[C@]2(O)CN(C(=O)CCc3ccccc3)CC[C@H]2O)cc(OC)c1OC 585286129 OAVYNPRHJPEVFW-RDGATRHJSA-N 458.555 1.759 0 40 JDAB O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@@H](CSCc1ccccc1)C(=O)O 5707229 UPZDXLRWQKZFAG-SFHVURJKSA-N 459.524 1.532 0 40 JDAB O=C(Cn1nnc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9339074 AFUUSRHCGQFROR-UHFFFAOYSA-N 470.555 1.691 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3cccs3)c2)CC1 9633473 GMHMRRFFHPOIHT-UHFFFAOYSA-N 465.553 1.074 0 40 JDAB COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CCOCC2)cc(OC)c1 9707441 MFOPQOUTTNWMMM-UHFFFAOYSA-N 459.524 1.886 0 40 JDAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)cn23)n(C)c1=O 9713111 HYFUYCDQTFKPDY-UHFFFAOYSA-N 455.471 1.417 0 40 JDAB COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCC3)c1 10255086 LPPDVGOZXQTLIT-UHFFFAOYSA-N 459.572 1.363 0 40 JDAB Cc1cccc(-n2nnnc2SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1C 12855561 NPOPJYNBUUHGJQ-OAQYLSRUSA-N 494.577 1.882 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12865037 DCIRTALUPNXYOX-VWLOTQADSA-N 496.589 1.693 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 13038553 JMYONDJKOYMRMQ-UHFFFAOYSA-N 464.975 1.987 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1=O 13112854 CBJXOCIODLUNEU-AREMUKBSSA-N 497.511 1.980 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCc2nc(-c3ccsc3)no2)CC1 13115450 YGIKIMOLVFOBNZ-UHFFFAOYSA-N 451.530 1.869 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 13165220 DUWBNSMDLGGOMX-GFCCVEGCSA-N 481.600 1.274 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 13503196 FOQGOTRQRLETMQ-IBGZPJMESA-N 479.986 1.942 0 40 JDAB O=C(O)c1ccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]42)cc1 13562138 WMJXRVALCBVCSF-ABPJMCOGSA-N 486.436 1.810 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1 15316267 FODRFYIRRSXOFL-UGKGYDQZSA-N 496.655 1.946 0 40 JDAB NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16033842 GDKHVNLGHXSZDG-PPSDVSMJSA-N 456.861 1.275 0 40 JDAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1 16694285 NEPBBKQSHWWHEH-GMBSWORKSA-N 460.556 1.445 0 40 JDAB CCCn1c(COC(=O)CNC(=O)c2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 18773467 JKJULBMSFRLXQG-UHFFFAOYSA-N 490.538 1.533 0 40 JDAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N(C)Cc1cnn(Cc2ccccc2)c1 21418226 ZFNACLWFNWFKAN-UHFFFAOYSA-N 450.543 1.751 0 40 JDAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)C(=O)NC(N)=O 22240300 VDHFTDRSARAFTA-OAHLLOKOSA-N 463.585 1.264 0 40 JDAB CCOC(=O)[C@H]1CCCN(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)C1 22287077 RQXVJJUITPRIBA-KRWDZBQOSA-N 464.588 1.852 0 40 JDAB O=C(CN1CCN(Cc2ccc(Br)s2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 22782914 RHIWEYOWHINIFO-UHFFFAOYSA-N 484.420 1.914 0 40 JDAB CCCCNC(=O)CN1CCN(CC(=O)NCC(=O)Nc2ccc(Br)cc2C)CC1 22935298 WLYPLYRMULNWDZ-UHFFFAOYSA-N 482.423 1.346 0 40 JDAB O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 25329679 ITKOZGDHUUYTFG-NRFANRHFSA-N 479.574 1.409 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCN(c2nc3c(C)nn(C)c3c(=O)n2C(C)C)CC1 28559120 FEXLJYBULVGOFD-UHFFFAOYSA-N 474.587 1.847 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c(C)oc3ncn(C)c(=O)c23)c1 32747437 WLWIGQOMCLMOTK-UHFFFAOYSA-N 476.511 1.661 0 40 JDAB CCOC(=O)C1=C(CN[C@]2(C)CCS(=O)(=O)C2)NC(=O)N[C@@H]1c1ccccc1OC(F)F 32856175 FACGEHMEUAAMBK-OXQOHEQNSA-N 473.498 1.626 0 40 JDAB COCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(S(C)(=O)=O)ccc21 100872808 VQKKYORCKYFFNI-DQRAZIAOSA-N 473.532 1.476 0 40 JDAB O=C1O[C@](c2ccc(O)cc2)(c2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21 256079417 FXJYOZKDDSONLX-VWMLIPJHSA-N 494.452 1.126 0 40 JDAB C[C@@]1(O)C[C@H](O)CN(C(=O)CCc2nc3ccc(Cl)cc3[nH]2)C[C@H]1n1cnc2c(N)ncnc21 257280288 OKHXPDLZWUAJLN-JWCWZOIMSA-N 484.948 1.456 0 40 JDAB O=C(c1cccc(OCCN2CCCC2)c1)N1C[C@H](O)[C@@H](n2c(O)nc(=O)c3ccccc32)C1 257283014 OWJOEQSICJDREN-VXKWHMMOSA-N 464.522 1.635 0 40 JDAB Nc1nc(N)c2ncn([C@H]3CN(C(=O)CCCc4nc5cc(Cl)ccc5[nH]4)C[C@@H]3O)c2n1 257302088 SBLADZPKAVOLQG-KBPBESRZSA-N 455.910 1.288 0 40 JDAB CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)c(C)n1 2807905 CDJUXLZSBZBBJM-KRWDZBQOSA-N 463.560 1.190 0 40 JDAB NC(=O)[C@H]1CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 8723688 AIKYGIDPNOQIIS-OAQYLSRUSA-N 472.567 1.943 0 40 JDAB O=C(CNS(=O)(=O)c1cccc(F)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9130201 RWPLKAOOMDMJFL-UHFFFAOYSA-N 465.488 1.334 0 40 JDAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)sc2nc3n(c(=O)c12)CCC3 9284628 GLLLKJJSMMBPSI-UHFFFAOYSA-N 474.564 1.986 0 40 JDAB CCOC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O 9519315 BHIGYFPOLDJLOY-CYBMUJFWSA-N 457.487 1.265 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577870 GLMYZADKWGBIMT-FQEVSTJZSA-N 495.985 1.561 0 40 JDAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 9635301 ZVWVHBNZDMHZBV-HXUWFJFHSA-N 472.505 1.820 0 40 JDAB CNC(=O)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 10179952 ICFPYPZOXHTOAU-UHFFFAOYSA-N 456.568 1.480 0 40 JDAB CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCC3)c1 10255095 IEQNYSARLSNKCQ-UHFFFAOYSA-N 456.572 1.305 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 12140196 YIOKCFHYBLQBAG-JOCHJYFZSA-N 484.578 1.689 0 40 JDAB aggregator CCCc1noc(CCC(=O)O[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 12805488 MVHMAPYPYPFTIL-INIZCTEOSA-N 494.570 1.854 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 18709286 UZNFLTPSPZTGEQ-FQEVSTJZSA-N 452.515 1.479 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)C1 19821457 HOWAIUPPYGCYST-IUODEOHRSA-N 457.462 1.753 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCc3ccccc3C2)CCN1S(=O)(=O)N1CCc2ccccc2C1 22960149 JMXQUFZGDVOJSP-LJQANCHMSA-N 490.651 1.599 0 40 JDAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1 25609036 WUCDDKKSRZPMTN-PSKZRQQASA-N 467.573 1.120 0 40 JDAB CN1CCN(Cc2ccc(CNC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)cc2)CC1 32933057 PSRCAWWKXXVIHG-QFIPXVFZSA-N 452.534 1.310 0 40 JDAB CN1CCN(c2ccc(NS(=O)(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3)cc2)CC1 35626984 JSBWXFHFQWHDGQ-UHFFFAOYSA-N 492.623 1.942 0 40 JDAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCN(S(=O)(=O)c2c(C)noc2C)CC1 36386398 AWPJZOBKSVKCNJ-UHFFFAOYSA-N 464.544 1.375 0 40 JDAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(OC)cc4OC)cnc32)c1 40478120 MQFKWIUQQWWFJL-UHFFFAOYSA-N 450.455 1.701 0 40 JDAB O=C(NCCN1CCN(c2ccccc2)CC1)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 56925369 MZYGUHIZOCDLHD-LJQANCHMSA-N 465.554 1.685 0 40 JDAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1 67870871 PYURMBDQBMCHGW-IRFCIJBXSA-N 491.061 1.941 0 40 JDAB biogenic,in-vitro COc1ccc(C(N)=O)cc1N1C(=O)[C@@H]2[C@@H]3C(=C(N)S[C@H]2C1=O)C(=O)Oc1ccccc13 107427176 UYUCFVCBNUSUOY-BFYDXBDKSA-N 451.460 1.272 0 40 JDAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222889967 SPYKPFFCEKJYGL-QGZVFWFLSA-N 477.583 1.676 0 40 JDAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCC(=O)OC)s1 225567442 WYGUJBDWOYKMLJ-ZDUSSCGKSA-N 474.586 1.995 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705176 ZJNVXQSFCSLNHL-OAHLLOKOSA-N 477.539 1.627 0 40 JDAB Cc1cc(C)c(OC[C@@H](N)C(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c1 2037879680 LCSHEHRZFIUVJA-FSSWDIPSSA-N 485.581 1.568 0 40 JDAB O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12 4147854 LKMPUXSPFBHWDI-FNAHDJPLSA-N 488.508 1.858 0 40 JDAB biogenic,in-vitro COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 6905104 KPQGJCLWMARZMY-SFHVURJKSA-N 475.571 1.722 0 40 JDAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 8824793 ZRMSELUZBWHTAJ-UXHICEINSA-N 474.535 1.371 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(C)s2)c(N)n(Cc2ccccc2)c1=O 9254879 RZXDQQKCVMOLAK-UHFFFAOYSA-N 471.491 1.223 0 40 JDAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1 9507581 KSGBZBDXKXTIRC-UHFFFAOYSA-N 452.872 1.961 0 40 JDAB COCCNC(=O)[C@H](C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 9575865 MFBJVAGGWPATHQ-FHERZECASA-N 459.996 1.692 0 40 JDAB CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(C)=O)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11666941 MZXXWNWABKHVLS-AANPDWTMSA-N 482.438 1.057 0 40 JDAB COc1ccc(N[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 12555837 PWMCFLFHSGMNTK-OAHLLOKOSA-N 477.539 1.926 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccc2cn[nH]c12 12810155 HBJSFHSRORWNOC-UHFFFAOYSA-N 471.539 1.673 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(=O)[nH]c1=O 12884174 YBAQZYHNFTYKLI-AWEZNQCLSA-N 483.616 1.434 0 40 JDAB O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 13150972 IVIPNSQOMNLXJP-IBGZPJMESA-N 463.531 1.428 0 40 JDAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOC)c(=O)c2cc3c(cc21)OCO3 13609886 FTACWDZQOCYCME-IBGZPJMESA-N 465.506 1.854 0 40 JDAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc4c(cnn4C)c3=O)CC2)cc1 14111193 MEWBQQBREUNGJY-QGZVFWFLSA-N 486.598 1.567 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 14142114 HVJBABODPFZOKE-MRXNPFEDSA-N 451.574 1.429 0 40 JDAB CCCCN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720915 TXYASJSUVVLCFN-IYBDPMFKSA-N 459.547 1.249 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 15956691 RTLALERPMMDQFG-BKJGLDIHSA-N 482.924 1.453 0 40 JDAB biogenic Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 16009781 OQIFGHCCGGCTNG-XITLKHQFSA-N 452.898 1.444 0 40 JDAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 16290940 PCNMNFZBTSRGKO-UHFFFAOYSA-N 461.540 1.881 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)cc1 17050787 DJFUSWTXKCOBSP-UHFFFAOYSA-N 489.619 1.916 0 40 JDAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc2sc3c(n2c1=O)CCCC3 20033550 CLCKQISYNJDBKU-UHFFFAOYSA-N 488.591 1.586 0 40 JDAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)nc(N)c32)cc(C(=O)OC)c1 20799945 YNHSLJCEIJCACZ-OAHLLOKOSA-N 482.497 1.687 0 40 JDAB CC[C@H](C)NC(=O)Cn1nc2n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC(C)C)cc3n2c1=O 23126209 IKCJJNPWIQSRSC-KRWDZBQOSA-N 490.564 1.912 0 40 JDAB O=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1)Nc1ccccc1 23188720 QTVXOIJSXHOUGJ-UHFFFAOYSA-N 471.583 1.265 0 40 JDAB CCCCN1C(=O)C[C@H](C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)[C@@H]1c1ccc(OC)cc1 23990117 MTQCZIIFYJBLCH-NWSQWKLXSA-N 477.627 1.716 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C(=O)N1Cc1cccs1 27309429 UJAYSLMWOLZTAT-UHFFFAOYSA-N 454.555 1.064 0 40 JDAB O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 58310638 JHGQLOCHDJRJHA-UHFFFAOYSA-N 467.551 1.322 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cccc(C(=O)N3CCC[C@H](O)C3)c1)n2CC 65566354 IXVWNAPMMNIEGC-SFHVURJKSA-N 468.558 1.915 0 40 JDAB Cc1cccc(S(=O)(=O)c2cnc(N3CC(=O)N(CCc4ccccc4)C(=O)C3)nc2N)c1 71772157 OJHNHIABUAQJKV-UHFFFAOYSA-N 465.535 1.618 0 40 JDAB COCCCN1C(=O)[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 103516110 RWDBWHJLHHTLTG-PYJXJXBRSA-N 469.925 1.831 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245225842 SQBVBQXRQDPFLU-XNTOXWQXSA-N 478.454 1.171 0 40 JDAB CCCC[Sn]1(CCCC)O[C@@H]2[C@@H](n3ncc(O)nc3=O)O[C@@H](CO)[C@H]2O1 253531045 OVOZSXIHVUKEON-MRKCIQKGSA-N 476.118 1.060 0 40 JDAB COc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)[C@H]4CCCO4)CC3)c2c1 1615606135 SMMJKWQQNAOYNJ-QGZVFWFLSA-N 481.475 1.991 0 40 JDAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC[C@H]1CCCO1 887660 CLVGQYZFLQIUOL-MRXNPFEDSA-N 484.538 1.501 0 40 JDAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)c(=O)n2C1 1135779 ZTEYLCKYMSIISI-MTJSOVHGSA-N 493.541 1.845 0 40 JDAB COc1cc2c(c(OC)c1OC)-c1ccc(N(CCO)CCO)c(=O)cc1[C@@H](NC(C)=O)CC2 1595482 QSIANVAKZUVVDN-IBGZPJMESA-N 472.538 1.654 0 40 JDAB biogenic COc1cc(C(C)=O)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 3354556 ZZVUTEHZEGRDMV-UHFFFAOYSA-N 450.488 1.949 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 3457603 KBIGYTWLMOFVIL-UHFFFAOYSA-N 499.636 1.224 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 9806765 NTKJCSVRYMHQRE-SFHVURJKSA-N 475.567 1.332 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1 9974780 IMOLFKULBDVSEV-OAHLLOKOSA-N 467.569 1.690 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12569276 OLQZWACKKAJNKM-XBXARRHUSA-N 499.589 1.794 0 40 JDAB CN1CCN(c2ccc(Cl)cc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 12639781 SXZARQJZEAMRAK-HNNXBMFYSA-N 467.979 1.196 0 40 JDAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1OC 12980645 NVWFLMASOHCKON-UHFFFAOYSA-N 450.517 1.181 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O 13112387 WWGCGYKHIQMLFS-JOCHJYFZSA-N 474.514 1.725 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 13633199 HYUBWTJLJAHOIR-UHFFFAOYSA-N 475.567 1.779 0 40 JDAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)NN1C(=O)NC2(CCCCC2)C1=O 14183637 LXKARLKRXOWJOT-AWEZNQCLSA-N 459.484 1.960 0 40 JDAB C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 14917106 GLICYAVOPIRRTO-KGLIPLIRSA-N 498.454 1.334 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)CC1 15905619 WLTWHPDJANMQMI-ZHNFZGJGSA-N 454.479 1.503 0 40 JDAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 16011546 MOPCJYUCQQXSBZ-VGHKVXAASA-N 470.888 1.665 0 40 JDAB Cc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16021179 KLSMYDRATAATNY-SYSFZUQMSA-N 466.925 1.835 0 40 JDAB O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NC(=O)NC1CCCCC1 16043464 UJTDYGXBBXUJCG-UHFFFAOYSA-N 451.423 1.084 0 40 JDAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2c(c1)OCO2 17179632 AFAUYMLXLQPBAE-CQSZACIVSA-N 464.569 1.866 0 40 JDAB CSc1nc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c(C)n2n1 20002376 FYOSXMJVOFQVCO-UHFFFAOYSA-N 480.641 1.990 0 40 JDAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCC4)nc3)c2)CC1 21143513 RNTUMHBORSTLSS-UHFFFAOYSA-N 457.556 1.787 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)cc1 21737198 PFXDKJXZOSOUQG-ZDUSSCGKSA-N 461.587 1.468 0 40 JDAB CN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21980724 KBSIZNRECLGOAN-UHFFFAOYSA-N 488.500 1.905 0 40 JDAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 23718126 SZPYDGVQQGMCEV-UHFFFAOYSA-N 452.508 1.213 0 40 JDAB COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1C 32926240 AFTHGQONGQMDHM-OAHLLOKOSA-N 482.536 1.420 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1 35336356 RRYJNVUSQTYFEM-UHFFFAOYSA-N 456.568 1.548 0 40 JDAB CN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1=O 40073558 WNPYTQBIOSCTJD-LLVKDONJSA-N 453.870 1.670 0 40 JDAB COc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1N1CCCCS1(=O)=O 40284895 QILCBKOOZWKAQP-UHFFFAOYSA-N 461.496 1.609 0 40 JDAB CN(C)CCn1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 58130631 WMQLTPVIRJUWGK-UHFFFAOYSA-N 463.560 1.255 0 40 JDAB O=C1COc2cc(S(=O)(=O)N3CSC[C@@H]3C(=O)N3CCSCC3)c(Cl)cc2N1 58157391 IQQCCDOANKCYEL-GFCCVEGCSA-N 463.990 1.310 0 40 JDAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NC1=NN(c2ccccc2)CC1=O 113482079 MGOPBYPYDMGZIY-HOTGVXAUSA-N 481.603 1.805 0 40 JDAB CN([C@@H](C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)c1ccccc1)S(C)(=O)=O 224715028 VXNDJGNTFCOTJI-LJQANCHMSA-N 451.570 1.459 0 40 JDAB CCS(=O)(=O)N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc2c(c1)OCO2 408705730 MGSPPCSHSPMDEW-UHFFFAOYSA-N 469.541 1.606 0 40 JDAB COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 409202688 SVVIJYDMYFJJLM-CXUHLZMHSA-N 457.414 1.918 0 40 JDAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1 643562150 HKOLLDKZKXPJER-NZQKXSOJSA-N 480.565 1.449 0 40 JDAB Cc1nc(S(=O)(=O)N2CC3(C2)[C@@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)cn1C 1549168137 TZLIGHBSEWVAIO-OAQYLSRUSA-N 485.610 1.742 0 40 JDAB CC(=O)N1CCN(C(=O)Cc2cccnc2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615161989 ROADWHYSHFBSCJ-LSQMVHIFSA-N 477.602 1.041 0 40 JDAB Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1 3641267 LAGPCEZSYUBGAV-IBGZPJMESA-N 480.424 1.522 0 40 JDAB COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC 8901452 BXCZVSBZDYBGLE-UHFFFAOYSA-N 485.566 1.862 0 40 JDAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 9127891 ZCZXDRRYLLRWPZ-JOCHJYFZSA-N 476.436 1.633 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC1CC1 9341970 ASCAKNMBJXRQPR-GUXCAODWSA-N 451.589 1.905 0 40 JDAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9713684 YJOSNXWNCVUCNX-XNTDXEJSSA-N 454.556 1.819 0 40 JDAB O=C(Cc1ccccc1)NCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9779380 PSUKWMDFKUSTEJ-UHFFFAOYSA-N 465.941 1.893 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)OCc2cc(F)cc3c2O[C@H](c2ccsc2)OC3)n(C)c1=O 9956569 YWHJINDEIIFKIJ-OAQYLSRUSA-N 486.481 1.986 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(OCC(N)=O)c(OC)c2)c1 10031356 FGLOZKXINHHNLV-UHFFFAOYSA-N 465.528 1.851 0 40 JDAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 10213316 NZYZBSLTLCEOAF-AWEZNQCLSA-N 497.570 1.435 0 40 JDAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2cc(C)ccc2C(C)C)CC1 10385555 UPSTZCMJPRYIDF-GOSISDBHSA-N 484.601 1.437 0 40 JDAB CCCCn1c(N)c(N(C(=O)Cn2c(=O)cnc3ccccc32)C2CCCC2)c(=O)[nH]c1=O 12793363 VOYKWFZWPLYWQO-UHFFFAOYSA-N 452.515 1.605 0 40 JDAB COc1ccc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 13058138 JCTRWURLQVPZGY-UHFFFAOYSA-N 461.584 1.977 0 40 JDAB O=C(CCc1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13125903 OGQMIIWTGTXPTJ-UHFFFAOYSA-N 484.534 1.974 0 40 JDAB CCn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)c(OC)c3)CC2)c(C)n1 13960391 QJWZCUAGGJBQJB-UHFFFAOYSA-N 487.529 1.766 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C 14110563 VXJWZEHWIOEDOF-HUUCEWRRSA-N 466.585 1.183 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1 15126560 CLJJNHHHIKSBEL-UHFFFAOYSA-N 476.479 1.729 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NC(=O)NCCC(C)C)CC1 16050327 AKLSXKLBSHRLOF-UHFFFAOYSA-N 497.570 1.289 0 40 JDAB CN1CCN(C(=O)CN2CCN([C@@H](C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)CC1 20720010 WTHLHIUBCHTABR-HXUWFJFHSA-N 478.391 1.448 0 40 JDAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 22024318 ORFVRPDPYJUUTJ-UHFFFAOYSA-N 478.619 1.059 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(OC)cc1 22753369 DLHNEOCEQYFWET-PKTZIBPZSA-N 494.548 1.948 0 40 JDAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCn1nc(O)c2ccccc2c1=O 27240221 KMGGKWZWIWFWDR-UHFFFAOYSA-N 458.540 1.636 0 40 JDAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 30972017 HALJPZPZISCXRN-NRFANRHFSA-N 465.478 1.953 0 40 JDAB Cc1cc(N2CCN(C(=O)[C@@H](C)NC3=NS(=O)(=O)c4ccccc43)CC2)nc(C(C)C)n1 32819237 UYJYQEDCYMMRPD-MRXNPFEDSA-N 456.572 1.684 0 40 JDAB CNC(=O)c1cccc(NC(=O)Cn2c(=O)c(N3CCOCC3)nc3cc4c(cc32)OCCO4)c1 32865636 GVSZMVGVMGFNES-UHFFFAOYSA-N 479.493 1.003 0 40 JDAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1 32957407 LKQIPXVKMYJYGX-CQSZACIVSA-N 463.512 1.845 0 40 JDAB C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C[C@H](C)O1 35590490 FKRHWGOEILALKZ-OKZBNKHCSA-N 463.542 1.609 0 40 JDAB CNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1 36383266 XJKOWAHTQXHHCE-QVKFZJNVSA-N 451.545 1.888 0 40 JDAB COC(=O)[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 58306370 RCPWRFKMHDLFNT-JOCHJYFZSA-N 473.551 1.330 0 40 JDAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 59335120 WPIXPDROQBTSQE-FQEVSTJZSA-N 462.593 1.480 0 40 JDAB CCn1c(CCC(=O)N2C[C@H](n3cc(C)c(O)nc3=O)[C@@](C)(O)C[C@@H](O)C2)nc2ccccc21 257215665 CRDJROOSHNOJMM-MTJJIEKYSA-N 469.542 1.145 0 40 JDAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc(COc4ccccc4F)on3)CC[C@@H]2O)CC1 257235073 GWHVGZBJSLDQMG-SFTDATJTSA-N 460.506 1.522 0 40 JDAB CN1CCN(c2cc(C(=O)N3CCOC[C@]4(C3)CN(c3cccc(F)c3)C(=O)O4)ccn2)CC1 257242565 IDDHCQQWVNYCGB-DEOSSOPVSA-N 469.517 1.841 0 40 JDAB NC(=O)C1CCN(CC(=O)N2CCCC[C@H]2C2CCN(C(=O)COc3ccccc3)CC2)CC1 257286574 PMBOSQYYLZEYTG-QHCPKHFHSA-N 470.614 1.882 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3csc(-c4ccccc4)n3)CC2)C[C@@H]1NS(C)(=O)=O 257313100 URAZQYYNJFLKSW-PXNSSMCTSA-N 465.597 1.874 0 40 JDAB Cc1cccc(-n2ccn(Cc3cn(C[C@H]4CC(=O)N(Cc5ccccc5)C4)nn3)c(=O)c2=O)c1 1889015940 KLXKSGJPYJOWRI-NRFANRHFSA-N 470.533 1.996 0 40 JDAB CC(=O)N1CCC(N[C@@H]2C[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2c2cnc(-c3ccccc3)[nH]2)CC1 2332241815 MOWSOXUVFNQBBY-KKSHJYNMSA-N 451.571 1.789 0 40 JDAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccs1 1876806 ONORNHYTKMWXBZ-KRWDZBQOSA-N 454.361 1.866 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCOCC2)cc1 3208441 ZQJYSLRGEKETJV-UHFFFAOYSA-N 461.540 1.562 0 40 JDAB COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O 4277776 KGNQQKKVOMPKKU-VXKWHMMOSA-N 485.512 1.408 0 40 JDAB biogenic,in-vitro CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1 8845863 HIFHECYZBQRAKD-UHFFFAOYSA-N 482.931 1.767 0 40 JDAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 9377224 UJSOGLNXHMYFLN-UHFFFAOYSA-N 495.604 1.966 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3cccc(OC)c3)CC2)cc1 9409478 XUAOHSVWTAZPFV-UHFFFAOYSA-N 489.594 1.927 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(OC)c(C)c2)c1 9577500 ROEXYMAZQOWYBJ-OAQYLSRUSA-N 491.566 1.182 0 40 JDAB CNC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2O1 9743613 NOYFMSZKGJKNCA-KRWDZBQOSA-N 495.941 1.287 0 40 JDAB CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C)C(=O)NC[C@H]3CCCO3)nc(CC(C)C)nc21 10525212 BBKVWRPBCOIASZ-HUUCEWRRSA-N 463.604 1.875 0 40 JDAB O=C(NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc(Br)o1 12782924 MYVUPAYBPYVLFN-MRXNPFEDSA-N 478.299 1.283 0 40 JDAB COc1ccc(C(=O)NCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1 13564533 HVPMAGGUDWCESY-UHFFFAOYSA-N 480.500 1.472 0 40 JDAB CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(-n4cccn4)cc3)CN21 15707446 HFBKFQUMIHVDLN-SXLOBPIMSA-N 469.615 1.405 0 40 JDAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 16128048 SLQHPDJICGTHQX-UHFFFAOYSA-N 475.614 1.768 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 16428274 RMULHECWMKNTQQ-UHFFFAOYSA-N 453.542 1.572 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc3c(c1)C(=O)N(C[C@H]1CCCO1)C3=O)C2=O 18023330 HPVASXOJOJNLEY-CTZYFEISSA-N 454.483 1.607 0 40 JDAB CCOc1cc(/C=C2\SC(=N)N(c3nonc3N)C2=O)ccc1OCCN1CCOCC1 19938763 GHNKMKWEKXBOFY-JVHNBCIUSA-N 460.516 1.817 0 40 JDAB COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1 22609649 RFYZEGHDDLJFSF-NRFANRHFSA-N 499.999 1.826 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1cc2c(cc1C(C)=O)OCO2 24684267 XFTWDLDZOWZOMX-UHFFFAOYSA-N 488.449 1.213 0 40 JDAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4cnccn4)CC3)c2)C1 58202702 HVHYLOMLPUQMFF-ROUUACIJSA-N 471.583 1.741 0 40 JDAB O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100747672 ZLKMMIWPGWHPAG-IAGOWNOFSA-N 464.547 1.966 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 222460529 QXYFHFDFPDCMQW-KRWDZBQOSA-N 477.583 1.942 0 40 JDAB Cc1ccc2nc(COCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)[nH]c2c1 257315919 VDGQDWLUOBNNKZ-NTKDMRAZSA-N 496.568 1.301 0 40 JDAB CC1=C[C@H]2O[C@H]3C[C@H]4OC(=O)C=CC=CC(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@H]4[C@@]31CO1 267324815 DTCZBDLQGVZWEG-XXSUVJSYSA-N 488.533 1.781 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 408657254 OPIAGHBFAMKPIH-KRWDZBQOSA-N 453.451 1.457 0 40 JDAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C(=O)N[C@@H](CN2CCOCC2)c2ccc(C)cc2)cc1 581731646 KABFDCRTHVXSED-WMPKNSHKSA-N 494.636 1.983 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 604419429 OLKYGNJICPGCLL-DHZPBNNXSA-N 490.560 1.378 0 40 JDAB COCCN1CCN(c2nnc(Cc3ccc(Cl)cc3)n2CC2(S(C)(=O)=O)CC2)CC1=O 1504923384 QPEUPYUJJLJUAS-UHFFFAOYSA-N 482.006 1.395 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1OC[C@@H](N)C(C)C)C(=O)O 2037879795 QFPVJNPJJAVAGT-BVNXPQQUSA-N 484.981 1.291 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2C[C@H](O)COc1cccc2ccccc12 2217325 KXFYMHFFDFYYLP-AWEZNQCLSA-N 470.507 1.583 0 40 JDAB CCCCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 6078050 PUSBTPVWXWUAPB-UHFFFAOYSA-N 486.598 1.801 0 40 JDAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 8752888 LBAHVTMMRGKHOY-UHFFFAOYSA-N 497.577 1.195 0 40 JDAB CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCc2c[nH]cn2)c(=O)c2cc3c(cc21)OCO3 8791888 SJDASYRZDFRJHW-KRWDZBQOSA-N 485.566 1.684 0 40 JDAB biogenic COCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9124938 OEGALCMQLMAFFP-UHFFFAOYSA-N 498.989 1.743 0 40 JDAB CN(C(=O)COC(=O)CCc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9126788 MEMPBWIBRRZDJO-UHFFFAOYSA-N 476.493 1.182 0 40 JDAB O=C(c1ccc(Br)o1)N(CCS(=O)(=O)N1CCOCC1)Cc1ccncc1 9423423 SUYZVCVWLFMQHU-UHFFFAOYSA-N 458.334 1.742 0 40 JDAB Cn1c(=O)c2c(SCC(=O)NC[C@H]3CCCO3)nc(-c3ccc(Cl)cc3)nc2n(C)c1=O 9517518 OCUAKXXBBCMIHO-CQSZACIVSA-N 475.958 1.735 0 40 JDAB Cc1cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)no1 9578748 VOPZGRXUGZXTGT-UHFFFAOYSA-N 473.540 1.673 0 40 JDAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9580888 IAVGHHWMDBXJPG-HKWRFOASSA-N 456.503 1.652 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@H]1c1ccccc1 9586481 PHOABRGESCXRAO-FVJLSDCUSA-N 481.505 1.742 0 40 JDAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9662632 BQFFELRBAWYXFB-UHFFFAOYSA-N 477.539 1.556 0 40 JDAB O=C(CSc1nnnn1Cc1ccco1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 11313298 FXFQJAUYIXDKNI-UHFFFAOYSA-N 466.520 1.079 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 12080788 BAIUNEXPCMWZAU-OAQYLSRUSA-N 470.551 1.298 0 40 JDAB CC(=O)NCc1ccc(-c2csc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)n2)s1 12772273 FAWGKRAINWFVIG-GFCCVEGCSA-N 495.608 1.612 0 40 JDAB COc1ccc(CNC(=O)[C@H]2CS[C@](C)(C(=O)NCc3ccc(OC)cc3)N2C(=O)CO)cc1 16000903 LSMHLOXPVFVJQQ-HYBUGGRVSA-N 487.578 1.289 0 40 JDAB O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16020374 QCWOALXBNDMMTD-ZHNFZGJGSA-N 451.454 1.654 0 40 JDAB O=C(CCn1cnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19100167 RBWFGJVFPSCBMA-UHFFFAOYSA-N 484.563 1.324 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCCCN1CCOCC1)OCO3 19940509 NQRHQWJSJLIDDU-LJQANCHMSA-N 488.610 1.835 0 40 JDAB CC(=O)N[C@H](CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cccs1 21072805 XKQYRSJHHDVHEF-QGZVFWFLSA-N 451.570 1.653 0 40 JDAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 23257412 XILOLHHNUYLBFJ-NRFANRHFSA-N 456.612 1.726 0 40 JDAB CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCOCC1 23989565 XBHLLMKHGIWXOM-UHFFFAOYSA-N 480.631 1.148 0 40 JDAB CCN(C(=O)COC(=O)CCCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24702953 BJOXOLQCPUEXOQ-UHFFFAOYSA-N 480.521 1.922 0 40 JDAB O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 43959356 UTIXKEOYJWEMTM-IKGGRYGDSA-N 464.478 1.033 0 40 JDAB biogenic CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3ccccc3)nc12 48988799 RARWFGNWNLROHH-QGZVFWFLSA-N 476.537 1.432 0 40 JDAB CN(C[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1)C(=O)OC(C)(C)C 58017193 HJOUHKRYZZOWJQ-ZDUSSCGKSA-N 452.533 1.484 0 40 JDAB CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 58451771 HFYSGIXQYAXUHG-MRXNPFEDSA-N 473.551 1.994 0 40 JDAB CCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 248288205 HLCIYRCTLAERSO-ZWRJDUBHSA-N 489.365 1.939 0 40 JDAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](CC(N)=O)NC(C)=O)CC[C@@H]3O[C@H]21 257311787 UKZWLBLEEPJSAO-OOHCVHABSA-N 459.543 1.541 0 40 JDAB CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OCCN(C)C1=O 643560545 VRPXSWKRJVIJRC-XERREHJYSA-N 458.559 1.226 0 40 JDAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccc(F)cc4)[C@H]3SC2)s1 2805487 JRNFYHIJGTUESO-RHSMWYFYSA-N 496.567 1.895 0 40 JDAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O 8739997 XTBUCRHWPQAAJV-NHCUHLMSSA-N 468.554 1.657 0 40 JDAB biogenic CNC(=O)NC(=O)[C@H](OC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F)c1ccccc1 9283235 VUMMOAMOFGHBGZ-SJLPKXTDSA-N 497.570 1.966 0 40 JDAB CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O 9286327 ZANGRHWBPZCDJR-UHFFFAOYSA-N 463.918 1.674 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-c2nnco2)cc1 9796439 KYMAQECMLBQRFN-UHFFFAOYSA-N 474.495 1.784 0 40 JDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccccc1)N(C)C 11997752 XEBAOGBHMWATHR-GOSISDBHSA-N 451.570 1.643 0 40 JDAB NC(=O)[C@H](NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 12696133 GUCPINGTMCCPFW-QGZVFWFLSA-N 482.356 1.426 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCn1ncc(=O)c2ccccc21 12905116 IWLFDENMHFNPGS-KRWDZBQOSA-N 457.556 1.618 0 40 JDAB COC(=O)c1sc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)c(C(=O)OC)c1C 13004663 CIBIHKOSYVFUFW-UHFFFAOYSA-N 458.558 1.653 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12)C(C)C)C(=O)O 13151387 ZZHGKGQIPZGFLE-CHPYCZANSA-N 486.562 1.139 0 40 JDAB biogenic,in-vitro O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2 13690349 ZJFOTSBNOKIZJZ-UHFFFAOYSA-N 487.578 1.933 0 40 JDAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1 16689817 UVVLVFQCCYJXDH-UHFFFAOYSA-N 469.585 2.000 0 40 JDAB COc1cc(C(=O)O[C@@H](C)CC2(c3ccccc3)C(=O)NC(=O)NC2=O)cc(OC)c1OC 17104417 RUUGPJVVSSGBLK-ZDUSSCGKSA-N 456.451 1.952 0 40 JDAB Nc1nc2ccc(CSc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 17106166 ODCVTOPBKJUPAR-MRXNPFEDSA-N 456.480 1.845 0 40 JDAB C[C@@H](OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C(N)=O 18461520 KZRMHEGEIVRMLB-HOUCOPHMSA-N 489.594 1.895 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 21604234 NGQMPPNJXSNNFW-GDBMZVCRSA-N 453.513 1.388 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1 27914828 OCLQFEDLGBDLKT-UHFFFAOYSA-N 457.556 1.130 0 40 JDAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 31810671 PWSNEGVIZISUJP-NSHDSACASA-N 456.908 1.073 0 40 JDAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32988859 NRKUEORYJPWGJX-HNNXBMFYSA-N 456.499 1.182 0 40 JDAB CCn1c(=O)c(C(=O)CN(C)Cc2cccc(OC)c2OC)c(N)n(Cc2ccccc2)c1=O 58160377 VTFCHSHFEWOHTC-UHFFFAOYSA-N 466.538 1.992 0 40 JDAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4cnn(C)c4)CC3)O2)c1 96036634 SBYMSFQMCSXSPG-OAQYLSRUSA-N 450.543 1.832 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222948321 VTLNUWSENKITPN-LJQANCHMSA-N 475.567 1.777 0 40 JDAB COC(=O)c1cc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc(C(=O)OC)c1 224807151 TVMGEKJRSJKEDY-UHFFFAOYSA-N 452.460 1.799 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 247851157 ROWZHUMUOLCXDE-FBAVSBLXSA-N 457.870 1.527 0 40 JDAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)CC1 408587558 FADUFFGUXOKGTL-UHFFFAOYSA-N 453.561 1.849 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(S(=O)(=O)c1cnn(C)c1)C2 1549167213 MMMCCVDWLLHRNB-HXUWFJFHSA-N 471.583 1.434 0 40 JDAB COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 1821879 AHSAASFIYMEYDM-HXUWFJFHSA-N 460.368 1.674 0 40 JDAB COc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1OC 2259518 WVPGZKTYEDIKIM-NDENLUEZSA-N 467.503 1.684 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccccc1C 4400295 QIZYIAFWWIFNEX-QHCPKHFHSA-N 467.526 1.635 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1 8692543 KDHACXJAGUXECZ-IBGZPJMESA-N 476.507 1.338 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(C)cc1 9576374 XKDDXTQYQOKTIX-NRFANRHFSA-N 475.567 1.216 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)cc1C 9577565 WCPSHWPXQSSRPI-NRFANRHFSA-N 475.567 1.482 0 40 JDAB CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 9578860 IMNQFAMUHIPYKK-INIZCTEOSA-N 493.563 1.408 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1C 9600465 AHXRRKCSBXPEQZ-LJQANCHMSA-N 481.958 1.437 0 40 JDAB COC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 9695174 VQKUKEVHPAPYSM-XMMPIXPASA-N 462.414 1.334 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)NC(=O)N[C@@H]1C 12696797 BTEUZLGFOQIYAK-XNVILDLWSA-N 459.524 1.639 0 40 JDAB CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1C 12752358 QWOLVLLUXFNROX-CYBMUJFWSA-N 483.518 1.288 0 40 JDAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nc2c1 13006066 KXJNACJYHCFBJR-UHFFFAOYSA-N 481.556 1.456 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 13062667 KADGRKHVMOXEJR-HSZRJFAPSA-N 485.518 1.120 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc(F)cc2)cc1 13503011 UZJXIYVTCIPIEO-HXUWFJFHSA-N 493.557 1.437 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1CCc1ccccc1)N1CCOCC1)OCO3 13511681 SBMUURJBKAYXTH-JOCHJYFZSA-N 460.494 1.908 0 40 JDAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)CC1 13693120 MSZGSYCTNGEQCD-UHFFFAOYSA-N 473.573 1.160 0 40 JDAB O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 14926942 BRXADWYLMDAXBU-FLXITYBYSA-N 456.447 1.013 0 40 JDAB biogenic,in-vitro Cn1cc(C(=O)N2CCN(CC(=O)Nc3nccs3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839076 GFQXTSBDNHTZJG-UHFFFAOYSA-N 477.550 1.529 0 40 JDAB O=C(Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 17155743 KIKJGCRPZDDTSP-UHFFFAOYSA-N 457.527 1.737 0 40 JDAB Cn1c(=O)c2ccccc2n2c(COC(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)nnc12 19353106 OUHIHQDKIZCRFN-UHFFFAOYSA-N 450.386 1.280 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)CC1 22385937 GUCPYRXSZLKAED-DHZHZOJOSA-N 466.542 1.421 0 40 JDAB O=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)NC[C@@H]1CCCO1 23865804 LDKJWLAEGKWEQQ-FQEVSTJZSA-N 490.651 1.975 0 40 JDAB CCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23907942 XPRIQPBBUNOFPM-UHFFFAOYSA-N 475.505 1.787 0 40 JDAB CN(CC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)[C@H]1CCS(=O)(=O)C1 32801918 PKPUDIGLJPKCSJ-KRWDZBQOSA-N 450.586 1.704 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(C4CC4)n(CC(N)=O)c3=S)CC2)c1 32916193 GETZVLFXEMCMEW-UHFFFAOYSA-N 464.617 1.358 0 40 JDAB Cc1ccc(OCCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 32972030 VHMNJVBCCIFGEA-UHFFFAOYSA-N 487.601 2.000 0 40 JDAB Cc1nn(C[C@H](C)C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c(C)c1Br 35678194 ZODSRFUGNOWACW-JYIDFJRISA-N 459.366 1.530 0 40 JDAB COC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(=O)c1ccc(OC)cc1 46086596 NRKNZDYGIRYHJP-NRFANRHFSA-N 469.538 1.612 0 40 JDAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4cnccn4)CC3)c2)C1 58202701 HVHYLOMLPUQMFF-HDICACEKSA-N 471.583 1.741 0 40 JDAB CCCCn1c(N)c(N(CCOC)Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)c(=O)[nH]c1=O 62589996 IFQDQHOWHCQLSV-UHFFFAOYSA-N 489.602 1.969 0 40 JDAB COc1cn(CC(=O)NCC2CCOCC2)c(CN2CCO[C@H](c3ccccc3)C2)cc1=O 96117549 FIDXQXBIMAVWOJ-QHCPKHFHSA-N 455.555 1.973 0 40 JDAB COC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(C(=O)OC)c1C 97569681 DOAHJZHVYZRGEU-TXEJJXNPSA-N 478.479 1.063 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222853797 AYWYWYOFDXNKSY-CQSZACIVSA-N 469.510 1.903 0 40 JDAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222894542 JVKKMGRYSDLGFP-KRWDZBQOSA-N 479.574 1.802 0 40 JDAB COc1cccc(N(CCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)S(C)(=O)=O)c1 223122529 HEKPQHXXTWGHGZ-UHFFFAOYSA-N 495.623 1.775 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC 224668419 NJRMMUZTUJJWMI-UHFFFAOYSA-N 477.539 1.435 0 40 JDAB CC(C)c1nc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)nc(N)nc54)C3)ccc2[nH]1 257262299 LKWMNECUNHXCIC-IBRHDDFTSA-N 479.545 1.190 0 40 JDAB CC(C)c1nc2ccccc2n1CC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)ncnc32)C1 257270807 MVTAXWYJACGBKU-PQNFPLSNSA-N 478.557 1.467 0 40 JDAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCN3CCOCC3)CC2=O)cc1 408579799 PCIIMEHNQQGAPY-FQEVSTJZSA-N 480.565 1.814 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)c1 408650024 AFUZEEBXCGWBMK-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB O=S(=O)(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)c1cccs1 514289448 UQWLDQZIWXDTRD-JENIJYKNSA-N 491.557 1.996 0 40 JDAB biogenic,in-vitro COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(Cc2ccc4c(c2)OCO4)C3)c1 514290321 XGRBYISTPUZQBI-FCHUYYIVSA-N 465.550 1.707 0 40 JDAB biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 1365369 INDRHGAJCXZIIY-MRXNPFEDSA-N 469.527 1.660 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 3313486 IKGBFMBMNCBFNQ-UHFFFAOYSA-N 493.519 1.201 0 40 JDAB CC(=O)c1cc2c(cc1NCC(=O)N(C)c1c(N)n(Cc3ccccc3)c(=O)[nH]c1=O)OCO2 3344504 XOKOHTSGVAJNRT-UHFFFAOYSA-N 465.466 1.173 0 40 JDAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 8684556 UEXVSBKYGMARMU-FQEVSTJZSA-N 474.514 1.129 0 40 JDAB Cc1c(NC(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)c(=O)n(-c2ccccc2)n1C 9126991 CNGJEQWPYJSAJX-UHFFFAOYSA-N 461.569 1.861 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1 9442097 GRYHIPXIAMIRLW-UHFFFAOYSA-N 469.541 1.160 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1C 9600480 GAGGAOUZZOPVHP-NRFANRHFSA-N 475.567 1.216 0 40 JDAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10129542 VESAZRCDUPBLKH-UHFFFAOYSA-N 480.451 1.645 0 40 JDAB CSc1ncccc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708272 AAJVGZVWBTZXFP-UHFFFAOYSA-N 476.603 1.653 0 40 JDAB CCn1cnc2c1c(=O)n(CC(=O)NC[C@@H](c1ccccc1)N(C)C)c(=O)n2Cc1ccccc1 12556485 AVRDMBUWNTXTLA-NRFANRHFSA-N 474.565 1.847 0 40 JDAB O=C(CCCn1cnc2ccccc2c1=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 12804594 BETLQINXMDUTJH-UHFFFAOYSA-N 470.551 1.514 0 40 JDAB COc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502868 XEZTYBUFIJPQTE-UHFFFAOYSA-N 457.508 1.916 0 40 JDAB COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=S)NCc4ccco4)CN32)cc1 15707753 YUSBLBCWLMXGBV-UEXGIBASSA-N 485.610 1.290 0 40 JDAB biogenic,in-vitro COc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1OC 16960726 AJSFYWOFURFFSZ-UHFFFAOYSA-N 485.562 1.686 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cccc3nsnc23)CCN1S(=O)(=O)c1cccc2nsnc12 19103259 FLRCOMWYPUEOKT-LLVKDONJSA-N 496.621 1.780 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)c1 19820962 VRXDKILEMASFDD-HSZRJFAPSA-N 463.582 1.781 0 40 JDAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 21784658 HXCDHMGOLKFHPJ-UHFFFAOYSA-N 453.879 1.920 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCCN4CCN(C)CC4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1 22821634 QZOHAMLOTLAIIV-UHFFFAOYSA-N 467.549 1.532 0 40 JDAB CN1[C@@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C 22921090 JJNNFCQDFYCFES-SWHJIRTISA-N 475.597 1.438 0 40 JDAB biogenic,in-vitro C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 23257408 XILOLHHNUYLBFJ-OAQYLSRUSA-N 456.612 1.726 0 40 JDAB CCN(CC)C(=O)CSc1nnc(SCC(=O)Nc2cccc3nsnc23)n1N 26097261 QGPYSWOLDRGKBB-UHFFFAOYSA-N 452.591 1.688 0 40 JDAB Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1 27914821 ZQIBIIGWGWXRQS-UHFFFAOYSA-N 457.556 1.130 0 40 JDAB COCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32994522 PNJBWJQJCCPYJS-UHFFFAOYSA-N 485.585 1.615 0 40 JDAB COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5cccnc5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O 35053077 ZYSOJQMXEAXESM-IQVVLIJKSA-N 457.533 1.478 0 40 JDAB CCOc1ccc([C@H](C)NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1OCC 36758844 HNDUUZGHJCENHS-HOCLYGCPSA-N 451.545 1.827 0 40 JDAB Cn1ccnc1[C@](O)(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(F)(F)F 48309574 ZLBFMPKYRNJCBM-IFXJQAMLSA-N 492.495 1.916 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1 56936846 OJPBLEFVUZNEGE-LJQANCHMSA-N 494.639 1.372 0 40 JDAB O=S(=O)(NCCN(C1CC1)S(=O)(=O)c1ccc2c(c1)CCO2)c1ccc2c(c1)CCO2 58369284 RUQOBICEPUAVAC-UHFFFAOYSA-N 464.565 1.688 0 40 JDAB CCS(=O)(=O)Nc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224460934 DTBOJHKJPRROJS-UHFFFAOYSA-N 497.595 1.278 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2 225432231 PYAGYKGETNWKGR-INIZCTEOSA-N 493.557 1.916 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 226049920 WCSFMZCTFDXNHD-UHFFFAOYSA-N 474.004 1.505 0 40 JDAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@H]43)[C@H]21 245229426 XNRLJPMDYCDMFV-XYTGTZALSA-N 477.608 1.304 0 40 JDAB COc1cccc(O[C@H]2CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3C)CC[C@@H]2O)c1 257221281 DOHJNGKCESDSOC-FPOVZHCZSA-N 464.540 1.461 0 40 JDAB NC(=O)c1cnn2c([C@H]3CCCCN3C(=O)c3ccc(OCCN4CCOCC4)cc3)ccnc12 257231736 GHZKFSVZDNSNSJ-OAQYLSRUSA-N 478.553 1.907 0 40 JDAB Cc1cn([C@H]2CC3(CCN(C(=O)c4cccc(OCCCN)c4)CC3)OC[C@]2(C)O)c(O)nc1=O 257266874 MEXYTSIEUIDGMY-RDPSFJRHSA-N 486.569 1.372 0 40 JDAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCc2ccc3c(c2)n(C)c(=O)n3C)[C@H]1c1ccccc1 257269631 MQSVUCOWBXJWSF-OPHFCASCSA-N 491.592 1.745 0 40 JDAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 408706330 BEHCJNOVYZOTGP-UHFFFAOYSA-N 467.569 1.746 0 40 JDAB COc1ccc(CN2[C@@H]3CN(S(=O)(=O)c4ccc(OC)cc4)C[C@@H]3OCCS2(=O)=O)cc1 1534645896 QMRMHNYFIUVCNJ-RTWAWAEBSA-N 482.580 1.308 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C 1347641 CZHKNRWOEZWAJE-UHFFFAOYSA-N 468.553 1.470 0 40 JDAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(F)cc1F 3240881 QJQXECCFAPYGDL-UHFFFAOYSA-N 460.480 1.772 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 8965884 NMSWVHJTMOVODA-SFHVURJKSA-N 485.562 1.652 0 40 JDAB CCOc1ccc(N([C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)S(C)(=O)=O)cc1 9193421 SJLKSRCRVLAUDD-GOSISDBHSA-N 495.623 1.773 0 40 JDAB C[C@@]1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CCS(=O)(=O)C1 9547076 OZYUKWVCEOKCDN-JOCHJYFZSA-N 495.598 1.644 0 40 JDAB CN1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1 10186774 JPGCLKMOALMDFY-UHFFFAOYSA-N 468.626 1.936 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(OC)cc2OC)n2nnnc2N1 10232188 KSQSFJODYYVUBH-SFHVURJKSA-N 466.410 1.923 0 40 JDAB O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12590327 VAJDLEBMMYSWBD-UHFFFAOYSA-N 479.990 1.517 0 40 JDAB Cc1cc(CS(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)no1 12886962 LWEPWDXCOYOCSQ-UHFFFAOYSA-N 462.450 1.968 0 40 JDAB COc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 12984253 BJHDZOPVTAVBLG-INIZCTEOSA-N 462.524 1.829 0 40 JDAB C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)N1CCN(C(=O)c2ccco2)CC1 13130698 MWMMOIWRJJXOLL-GJZGRUSLSA-N 453.451 1.180 0 40 JDAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)cc1 17315129 YPTJAYYXBKTPKD-UHFFFAOYSA-N 456.528 1.348 0 40 JDAB CCC[C@@H](C(=O)NC1CCCC1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N 19941106 NOJRXULIRYEZOR-INIZCTEOSA-N 480.635 1.216 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 23248573 DRMARJDYPNIAGB-IBGZPJMESA-N 474.558 1.821 0 40 JDAB O=C(NCCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 26690437 HUGRUTFDHAQGMM-KWNHSTDBSA-N 464.566 1.331 0 40 JDAB C[C@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 32910815 ZSIDIGZRLQCKCX-HNNXBMFYSA-N 472.523 1.990 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 36386935 WNYKCICRPFISSM-UHFFFAOYSA-N 456.568 1.832 0 40 JDAB CCOc1ccc(C(=O)N[C@H](C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C(C)C)cc1 37205231 JEOOWPJLZPMGES-QHCPKHFHSA-N 458.603 1.996 0 40 JDAB CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)c(N3CCS(=O)(=O)CC3)c2)c1 62613612 UPEITPQXKYBBOS-UHFFFAOYSA-N 496.991 1.918 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1 101436241 BPQLHNFWBGIOHV-IYBGNGRRSA-N 498.561 1.892 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102341314 BEAAEHUTFZECCL-CALCHBBNSA-N 479.555 1.220 0 40 JDAB C[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)c1ccc(S(C)(=O)=O)cc1 223865172 YZEBLFKHLMHERI-CQSZACIVSA-N 457.549 1.719 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccccc2)cc1C 408622629 PVWLDEXYSXMGTE-UHFFFAOYSA-N 461.584 1.643 0 40 JDAB COc1cc(CN(C)C[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCOCC1 585274574 YHLURHJQENNXSB-RUZDIDTESA-N 471.602 1.578 0 40 JDAB CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)c4)cc3cc2C[C@H]1O 1529054662 OHVJCFZJKPEJRL-QANUBGTFSA-N 458.463 1.698 0 40 JDAB CN1C(=O)[C@H]2C[C@]3(O[C@H]1c1nc4ccccc4c(=O)n12)c1ccccc1N1C(=O)C2(CC2)N[C@H]13 1772591295 RTCAZLZSGMOEKY-GUJWQKPFSA-N 455.474 1.533 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NC[C@H]1CCCO1)OCCO3 891224 RRTGWYIEYNISGJ-LJQANCHMSA-N 488.610 1.487 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)CC(=O)CS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1571825 KMBBHYUDDVKFIH-UHFFFAOYSA-N 452.510 1.420 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCNS(=O)(=O)c1ccc(C)cc1 3355642 XFYLASOVUPOOEJ-UHFFFAOYSA-N 470.525 1.624 0 40 JDAB COCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1 4195296 LSOXTSZQRICMJS-UHFFFAOYSA-N 457.603 1.222 0 40 JDAB CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(C)C)C(=O)O 6190521 ZZHGKGQIPZGFLE-VUWVYPMHSA-N 486.562 1.139 0 40 JDAB biogenic,in-vitro Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2C[C@H](O)COc1cccc2ccccc12 8809355 DIJHORTYOLRUHG-ZDUSSCGKSA-N 456.480 1.193 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 8860899 DTZVPSAKWAUIJB-DEOSSOPVSA-N 466.494 1.700 0 40 JDAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9613048 COUWFVFMLAUVRO-OAQYLSRUSA-N 493.607 1.423 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)NC(c2ccccc2)c2ccccc2)c1=O 9647320 MAMPUJXGMVTJRP-UHFFFAOYSA-N 477.565 1.745 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 10374628 QJMGGDUFSSLDCL-UHFFFAOYSA-N 498.602 1.971 0 40 JDAB O=C(c1cnc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12676473 CQDBISOKHWRHKK-UHFFFAOYSA-N 454.508 1.938 0 40 JDAB CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O 12872805 OYZYPBPDZFHCDH-OAHLLOKOSA-N 469.542 1.983 0 40 JDAB CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1 12945856 WYWJHHRPNDJHKP-HNNXBMFYSA-N 463.431 1.852 0 40 JDAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498822 LUQVWFDFEWZIKD-OAQYLSRUSA-N 486.529 1.041 0 40 JDAB O=C(O)CN1C(=O)/C(=c2\sc3nc(-c4ccccc4Br)nn3c2=O)c2ccccc21 13514138 FIUZKFKHCMMTMR-NXVVXOECSA-N 483.303 1.930 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 14111220 ILHUMGVNMPKEEP-OAQYLSRUSA-N 495.667 1.050 0 40 JDAB Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(C)C 15736370 IHAPQGGDDJSXIB-UHFFFAOYSA-N 468.553 1.819 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010298 JRGUGONXPQSHRF-NARGUJOISA-N 484.915 1.974 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)NC(=O)NC1 16209710 DEFFZFLAFDLILR-FQEVSTJZSA-N 477.473 1.567 0 40 JDAB Cn1cc(C(=O)N2CCN(CC(=O)NCCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839074 CXTQSBHRYQMYOD-UHFFFAOYSA-N 498.587 1.793 0 40 JDAB COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1 22609562 CLZKXBZBKRTOGG-NRFANRHFSA-N 465.554 1.173 0 40 JDAB COCCn1c(N)c(C(=O)CN(Cc2ccc(C(=O)NC3CC3)cc2)Cc2ccco2)c(=O)[nH]c1=O 23186261 JHCGHKZJXPBWKW-UHFFFAOYSA-N 495.536 1.136 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23866541 SQHDPTZKFSJHHL-UHFFFAOYSA-N 499.633 1.919 0 40 JDAB COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)Nc3ccccc3O)c(=O)c2cc1OC 32124301 HEGQPVWMPFDWGW-INIZCTEOSA-N 486.550 1.996 0 40 JDAB biogenic CS(=O)(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(NC(N)=O)cc1 32926792 WKNSGBVMVIMDHT-SFHVURJKSA-N 462.528 1.523 0 40 JDAB O=C(Cn1nc2c(N3CCOCC3)nc3ccccc3n2c1=O)NCc1ccc(Cl)cc1 35425706 OZQLAANGHLCNPU-UHFFFAOYSA-N 452.902 1.851 0 40 JDAB CN1[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1 35442436 WFMVLEOILYPFCB-NZJKTDFXSA-N 495.624 1.274 0 40 JDAB biogenic,in-vitro Cc1nn(C[C@@H](C)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c(C)c1Br 35678196 ZODSRFUGNOWACW-UHEGPQQHSA-N 459.366 1.530 0 40 JDAB COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689575 JCHCYRPKNGUMMF-NRFANRHFSA-N 484.509 1.536 0 40 JDAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cnccn4)CC3)O2)cc1 96036716 XWDFOROFGFXJTO-HXUWFJFHSA-N 462.510 1.528 0 40 JDAB CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 100251661 RYBMSGIWMOKXAT-KGYLXKDPSA-N 457.435 1.553 0 40 JDAB O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31 100902008 UEKYUIWOLDXTBV-BDPQLWMOSA-N 457.533 1.779 0 40 JDAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 103048949 SFKSRUTVRYCMDD-SNHGZMDHSA-N 457.552 1.997 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222899852 SXEHVYMFNVPMQB-INIZCTEOSA-N 461.540 1.387 0 40 JDAB C[C@]1(O)CN(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC[C@@H]1Oc1ccccc1 257319417 VSJIEBBJLNOFMS-UPVQGACJSA-N 489.594 1.550 0 40 JDAB CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 260716733 FEVPYRCNEPAXFO-XZOQPEGZSA-N 487.622 1.813 0 40 JDAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)cc1 408583179 ZFYYXBFIVQNMMQ-HXUWFJFHSA-N 480.565 1.814 0 40 JDAB CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1OC(=O)CCC 3871787 CJGYSWNGNKCJSB-UVLSQEMTSA-N 469.391 1.690 0 40 JDAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9545946 ZNPZJKCMKXEXGQ-GFCCVEGCSA-N 479.477 1.884 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1C[C@H]1CCCO1 9665582 OBNAPKQOMKARFN-NTKDMRAZSA-N 477.525 1.910 0 40 JDAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O 9666466 OTINSCBZEGEBAK-WMZHIEFXSA-N 455.536 1.785 0 40 JDAB C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@](C)(CCc2ccccc2)C1=O 12815035 ZUEUJXMUHUVJHB-BXKMTCNYSA-N 452.511 1.896 0 40 JDAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)c1C 14169218 HHWDMHFRSDRDSB-JKNLUAKBSA-N 472.523 1.794 0 40 JDAB CCCCN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 14624243 ZSZGPKRPBOBWHG-HOTGVXAUSA-N 459.547 1.393 0 40 JDAB CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(C(C)=O)CC2)cc1 17306565 TXNYJUICYUEVTN-UHFFFAOYSA-N 470.526 1.336 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)c1 19820959 VRXDKILEMASFDD-QHCPKHFHSA-N 463.582 1.781 0 40 JDAB CC[C@@H](C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 19941047 OSPHPPKCQNXNOR-KRWDZBQOSA-N 461.567 1.096 0 40 JDAB CCN(C(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)[C@H]1CCS(=O)(=O)C1 21840065 FDAKRACYZDDLQZ-KRWDZBQOSA-N 451.541 1.848 0 40 JDAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1 22609662 LFEKIQQQNLQYAW-OAQYLSRUSA-N 499.999 1.826 0 40 JDAB Cc1ccc(-c2csc3nc(CN4CCN(CC(=O)N5CCOCC5)CC4)[nH]c(=O)c23)s1 22793321 CCBYHQMZZOJTNA-UHFFFAOYSA-N 473.624 1.998 0 40 JDAB Cc1cc(CN2CCN([C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)no1 22921833 CQSKUGIKUXKUQE-GOSISDBHSA-N 477.587 1.149 0 40 JDAB Cc1ccccc1N(CC(=O)NCc1cccc(S(=O)(=O)NC(C)C)c1)S(C)(=O)=O 23111657 YQIOHYLPFIULFP-UHFFFAOYSA-N 453.586 1.764 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3Cc4ccccc4C(=O)O3)CC2)cc1 23123749 YVYKCAAHTDAWDV-HXUWFJFHSA-N 472.519 1.478 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccccc3F)CC2)C1=O 23248680 FDKIHHPGGJSKNM-VWLOTQADSA-N 467.545 1.918 0 40 JDAB CCN(CC(=O)NCc1cccs1)CC(=O)NN1C(=O)N[C@](CC)(c2ccccc2)C1=O 24790923 RYTQYMKOBSIKJW-JOCHJYFZSA-N 457.556 1.575 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)c(C)c1 25677454 XELRVUCEFXUSJZ-OAHLLOKOSA-N 450.586 1.797 0 40 JDAB Cc1cc(C)c(S(=O)(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1 34932847 BBSRHVGKHNLKBU-UHFFFAOYSA-N 459.568 1.963 0 40 JDAB COc1ccc(OC)c(C(=O)Cn2c(=O)n(CCc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c1 62728262 OQPXKYLZTKKJQS-UHFFFAOYSA-N 494.460 1.726 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCc3ccco3)CC2)cc1 101473181 YXFBXTWHSBCVSR-CALCHBBNSA-N 463.556 1.806 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCOCC1 222686477 VQAZQESVOVVRFJ-OAHLLOKOSA-N 462.524 1.978 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 224940192 FAJXZIDNJQBSNT-UHFFFAOYSA-N 469.585 1.913 0 40 JDAB O=C(NCc1ccc(CN2CCCC2=O)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225562615 YNFGANGNEAKVQC-UHFFFAOYSA-N 457.552 1.760 0 40 JDAB CCOC(=O)[C@@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)CCc1ccc(OCC(=O)O)cc1 248265661 DQVLQYFJILDJTF-HXUWFJFHSA-N 473.478 1.837 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCCCN)c3)CC2)C[C@@H]1n1cnc2c(N)ncnc21 257241936 IAHGBSQTDUJTJY-CYFREDJKSA-N 495.584 1.524 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(CN)cc3)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O 257343256 ZSDSDDFJCYFHEV-UWJYYQICSA-N 462.934 1.448 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCCN1CCOCC1 408636067 RCACKFNMCLIAGK-UHFFFAOYSA-N 494.013 1.914 0 40 JDAB CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1 2637867 VSDOZKUBBYNSHF-UHFFFAOYSA-N 452.286 1.722 0 40 JDAB CCOC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C 6546573 OVRUIXQNIAAVBF-MSOLQXFVSA-N 497.614 1.745 0 40 JDAB biogenic Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccccc3F)nc2n(C)c1=O 8902193 HFGVIRAUMGETNI-UHFFFAOYSA-N 494.508 1.663 0 40 JDAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)[C@@H]1C 9438570 XPZWMJRAJFAMQJ-CLCXKQKWSA-N 456.536 1.944 0 40 JDAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCC(=O)Nc1ccc(F)c(F)c1F 9670250 RSYUVSRFIDXMAA-UHFFFAOYSA-N 473.429 1.298 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9683759 MFYYNJSLAUTFBB-UHFFFAOYSA-N 477.608 1.759 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1 9738098 YBWOESZWPVKRPZ-UHFFFAOYSA-N 454.552 1.708 0 40 JDAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)o2)cc1C 11332398 QZVRLQQRSGBDHA-UHFFFAOYSA-N 499.593 1.862 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccncc2)CC1 12606147 VQANGMGFDFKACC-HSZRJFAPSA-N 488.610 1.890 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCCc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCO2 14398783 RAGNVIYKLLDOFW-UHFFFAOYSA-N 450.513 1.948 0 40 JDAB CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)c4)cc3cc2C[C@@H]1O 14610091 OHVJCFZJKPEJRL-MJZWAZDZSA-N 458.463 1.698 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15967529 HPIKHOPINITKBX-OFCWLIIESA-N 490.516 1.164 0 40 JDAB biogenic CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nccs2)cc1 17315232 YROGYTHTBRXHJZ-UHFFFAOYSA-N 485.551 1.821 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(C)c2)CC1 20638840 XVNLEDPPKIQOCW-JOCHJYFZSA-N 479.581 1.481 0 40 JDAB CCOc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)cc1OCC 24550072 NZUUELQXYOIVIK-UHFFFAOYSA-N 475.567 1.577 0 40 JDAB CCN(CC)C(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1 32913595 KJEQKXYYQFSWPI-INIZCTEOSA-N 494.643 1.698 0 40 JDAB CNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2OC)C[C@@H]2CCCO2)cc1 36392157 VPPZWMOWFGINMX-KRWDZBQOSA-N 454.570 1.973 0 40 JDAB CCOC(=O)C1=C(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)NC(=O)N[C@H]1CC 36398821 PIQJFAKRASMZQA-SFHVURJKSA-N 464.588 1.600 0 40 JDAB Cc1cc2c(=O)n(NC(=O)Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)c(C)nc2s1 36614491 IJQCRFNKRPYKFH-UHFFFAOYSA-N 465.470 1.880 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57607651 ASQIYVQMJVVIPL-IBGZPJMESA-N 454.531 1.876 0 40 JDAB O=C(CN1CCCC[C@@H]1C1OCCO1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 69263321 WPKUZWFNXJWTEG-QGZVFWFLSA-N 457.980 1.400 0 40 JDAB O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)NCc1ccco1 72331996 JHDUTVUTRLJJPD-UHFFFAOYSA-N 464.478 1.878 0 40 JDAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2cc(O)ccc24)c1 107167827 YVAISEJIQGBIRF-JFIYKMOQSA-N 454.460 1.887 0 40 JDAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCCN1CCOCC1 408595467 RXPGQJBZDGRUST-UHFFFAOYSA-N 459.996 1.778 0 40 JDAB COc1cc(CN2CC[C@@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCC(C)CC1 585272433 KZXWGWLPYLEKGX-HHHXNRCGSA-N 488.673 1.907 0 40 JDAB CN(C)CCC(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578443 WSRGVCBWMOKGSP-BJKOFHAPSA-N 489.657 1.888 0 40 JDAB COc1ccc(C[C@H](CO)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1O 1588243968 ZRNSWVHYSVJHAX-ZCNNSNEGSA-N 458.511 1.440 0 40 JDAB CC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl 3398172 BIGMQGNLWCTBKB-UHFFFAOYSA-N 484.756 1.548 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1 3641212 BEWARSODUHVIJR-QGZVFWFLSA-N 454.361 1.866 0 40 JDAB COC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 6198747 QPRPRCYVCGBYAJ-UHFFFAOYSA-N 474.491 1.269 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1cccnc1)c1cccs1 8993535 FPLSMOIUOABSLM-QGZVFWFLSA-N 451.386 1.181 0 40 JDAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCCn1c(=O)[nH]c2ccccc21 9461899 OOOLWBFVYCVEBE-UGSOOPFHSA-N 467.931 1.644 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)CC1 12522168 NOEVQUTYFZCCHY-INIZCTEOSA-N 484.644 1.300 0 40 JDAB Cc1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 12949416 YBNBFIVBIQRTKV-NXHRZFHOSA-N 466.494 1.306 0 40 JDAB COc1ccc(C(=O)NCCN2CCOCC2)cc1S(=O)(=O)N1CCCc2ccccc21 13073445 ZJWUJFKUBNJOPA-UHFFFAOYSA-N 459.568 1.899 0 40 JDAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1 15704412 FQEYEPBEIDPZRA-UHFFFAOYSA-N 485.559 1.462 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1 20031769 CKXFOQPSGUYXJK-KRWDZBQOSA-N 451.570 1.360 0 40 JDAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 20031803 VNTDEWNKGRSQBB-OAHLLOKOSA-N 471.988 1.705 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(I)cc1 22935061 FSFWAJWBWDEZLV-UHFFFAOYSA-N 456.328 1.470 0 40 JDAB O=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 24977167 YLUMUAAJNDNEGL-VAWYXSNFSA-N 468.579 1.425 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 35363865 NUECCNYFQWXVIR-RMIXQUSFSA-N 453.926 1.992 0 40 JDAB biogenic C[C@@H]1c2cccn2CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 58173801 BGAMSKYGIODVEQ-GOSISDBHSA-N 474.583 1.559 0 40 JDAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1cccs1 67870867 CDVLIMVJSORIPU-GBESFXJTSA-N 462.645 1.349 0 40 JDAB biogenic,in-vitro COc1cc(/C=C2/OC(=S)N=C2O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 96911474 DQATYKVNRHFGQP-CXUHLZMHSA-N 463.493 1.973 0 40 JDAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223041894 RWESBISDYUABNM-NRFANRHFSA-N 461.584 1.281 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 224435356 IFFMCUGHUXONBO-UHFFFAOYSA-N 467.569 1.155 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)on3)CC2)C[C@@H]1NS(C)(=O)=O 257317770 VLBHEWCUNYHJPW-ICSRJNTNSA-N 467.519 1.545 0 40 JDAB CS(=O)(=O)N1CCN(CC(=O)N2CC(=O)Nc3ccccc32)C[C@H](COc2ccccc2)C1 257325718 WUCVQLGVGZJCQG-SFHVURJKSA-N 472.567 1.244 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccn(Cc3ccncc3)n2)c1 522134966 CEJVKBDYZBZBDF-UHFFFAOYSA-N 470.555 1.666 0 40 JDAB CCOC(=O)Cc1nnc(NC(=O)[C@@H](CC)OC(=O)CN2C(=O)C(=O)c3ccccc32)s1 2746171 VOVSLKDBIAQBLP-CYBMUJFWSA-N 460.468 1.134 0 40 JDAB CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)c(C(F)(F)F)c3Br)[C@@H]2SC1 2783438 OSLSAIUPWGXNMX-KRTXAFLBSA-N 469.239 1.574 0 40 JDAB CCCCN(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CCC)c(=O)[nH]c1=O 3328298 APTVXPAWUWYEOB-HNNXBMFYSA-N 485.541 1.486 0 40 JDAB Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O 6549842 ARCRUYNKVDROBZ-UHFFFAOYSA-N 466.567 1.346 0 40 JDAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cc(Cl)ccc1-n1cncn1 8861488 KLVWJEDAOKUQGF-UHFFFAOYSA-N 462.919 1.506 0 40 JDAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 8894450 ASULKRPCKWJEDG-GAJHUEQPSA-N 469.519 1.437 0 40 JDAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 9093070 MSNUTLRGHXRXFX-ZDUSSCGKSA-N 469.589 1.403 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)sc(C(=O)NC)c1C 9129130 CFHNEWJWGSKXNX-CYBMUJFWSA-N 491.522 1.716 0 40 JDAB COc1ccc(C(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1S(=O)(=O)N1CCCC1 9170108 OSWAXJCOAHPHOX-QFIPXVFZSA-N 472.523 1.592 0 40 JDAB O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9208791 GPHYXAMFNXZBAP-UHFFFAOYSA-N 451.570 1.536 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)cc1 9492104 DZQMFXKEHWNWPJ-RUZDIDTESA-N 498.605 1.771 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9577917 NIPCGTVEBPUHOH-LJQANCHMSA-N 481.958 1.518 0 40 JDAB COc1ccc(CNC(=O)COC(=O)/C=C/C(=O)OCC(=O)NCc2ccc(OC)cc2)cc1 9579989 NGVHGUBGKAZDRI-VAWYXSNFSA-N 470.478 1.279 0 40 JDAB CC(=O)Nc1cccc(NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)c1 9634789 LZKGDLDXOYVYGH-QGZVFWFLSA-N 452.920 1.850 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2cc(C)ccc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9974861 HLGSHDLKGYMREZ-AHJNKEMKSA-N 451.472 1.338 0 40 JDAB COc1ccc(OC)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 10070047 OSITWMDSGJTYLZ-UHFFFAOYSA-N 480.495 1.325 0 40 JDAB COc1cccc(CC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 10708276 ZFELSOBWISUMEQ-UHFFFAOYSA-N 473.574 1.474 0 40 JDAB COc1ccc(-c2csc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)n2)cc1OC 12747147 YPWRMRDWEWMWAP-ZDUSSCGKSA-N 478.552 1.931 0 40 JDAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 12846529 IKOHFUMXNQZODL-HNNXBMFYSA-N 494.643 1.818 0 40 JDAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)Cn1nc(C(N)=O)c2ccccc2c1=O 13110147 PIBZGARMDWBQQG-UHFFFAOYSA-N 489.488 1.765 0 40 JDAB Cc1cc(N2CCN([C@H](C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)n1 15033119 IHQIJLOJJSZVDJ-GOSISDBHSA-N 474.631 1.425 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969836 JUVLATIZOPKNKU-WKVINZIJSA-N 480.952 1.877 0 40 JDAB biogenic CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20030871 WUPKHNPLDVRQJE-UHFFFAOYSA-N 479.624 1.592 0 40 JDAB Cc1cccc(OC[C@@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)O)nc3c2c(O)nc(=O)n3C)c1 20502256 HOMPIOITYIIZHA-HKUYNNGSSA-N 493.520 1.692 0 40 JDAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3 20621688 BTWVPNDLFDRQLW-IBGZPJMESA-N 486.569 1.343 0 40 JDAB COCCNC(=O)CN1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 23108717 GNGATVAYYXSZIX-UHFFFAOYSA-N 480.569 1.240 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1 23426201 KNZGQAYLBPUZDP-UHFFFAOYSA-N 466.512 1.094 0 40 JDAB O=c1[nH]c2ccc(S(=O)(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)cc2[nH]c1=O 24358335 COEKRPOTWIVQRB-UHFFFAOYSA-N 464.931 1.255 0 40 JDAB CN(C)C(=O)CN1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CC1 32818973 GTUVGKHPCPENJE-UHFFFAOYSA-N 489.013 1.502 0 40 JDAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c2c1 36357687 XCXZBCZEYCZBPN-QHCPKHFHSA-N 485.541 1.337 0 40 JDAB C[C@@]12CSCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CS2 40146534 NBXZBPWJDYQRRD-CRAIPNDOSA-N 459.590 1.066 0 40 JDAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCC(O)CC2)cc1 57595113 PPFXMYXGGBPWSS-QHCPKHFHSA-N 490.520 1.846 0 40 JDAB CCOC(=O)N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)CC1 67285760 JSRQEGNWQXCNDB-IBGZPJMESA-N 462.503 1.346 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287475 XQYWFBBSRNZLKU-QFIPXVFZSA-N 499.612 1.672 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 223149389 TYYHUDOIVJZVPH-UHFFFAOYSA-N 478.479 1.953 0 40 JDAB C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)c1ccc(S(C)(=O)=O)cc1 223858363 UVTRSCHGGWEVDS-AWEZNQCLSA-N 457.549 1.719 0 40 JDAB Cc1cccc(N(CCCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224249328 YJQXTWMLLSGEGN-UHFFFAOYSA-N 497.639 1.987 0 40 JDAB Cc1cc(C)c2[nH]c(CCC(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)nc2c1 257209056 BOUAKAWAQIMOCC-RLJZQAMKSA-N 478.557 1.420 0 40 JDAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 408598404 ZWLZZTXFZDEPNV-AWEZNQCLSA-N 455.558 1.674 0 40 JDAB Cc1ccc(C(=O)Oc2ccc(C(c3c(O)nc(=N)[nH]c3O)c3c(O)nc(=N)[nH]c3O)cc2)cc1 408922184 NWDQXRJRYPOJEG-UHFFFAOYSA-N 476.449 1.622 0 40 JDAB O=C(CN1C(=O)N/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccccc1 409229646 SGNZKCXVFYFURL-ZHZULCJRSA-N 464.478 1.456 0 40 JDAB O=S1(=O)C[C@H](O)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)C1 575420182 AFBBFDNECXLBCC-IRXDYDNUSA-N 460.371 1.798 0 40 JDAB O=C(N[C@@H]1CCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 1338958 SPGHGNRTCMAGBC-OAQYLSRUSA-N 452.540 1.867 0 40 JDAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)COC)[C@@H]1CCS(=O)(=O)C1 2623576 IJNHFOBTQRURBK-HUUCEWRRSA-N 453.586 1.732 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 9255116 NFZWLCFSYXCVBE-SFHVURJKSA-N 479.580 1.821 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1=O 9462122 CBJXOCIODLUNEU-SANMLTNESA-N 497.511 1.980 0 40 JDAB COc1cc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)o2)cc(OC)c1OC 9612481 BRLYGQPULNPEAN-GFCCVEGCSA-N 457.530 1.500 0 40 JDAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc1 9731000 JNZNJRIQAMWGLA-UHFFFAOYSA-N 493.611 1.777 0 40 JDAB CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)Oc3cc(C)n(CC)c(=O)c32)c2ccccc21 9743004 CGFUACSGYWLKFF-VWLOTQADSA-N 481.505 1.498 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC[C@H]3CCCO3)CC2)cc1 10902789 HLADEXZAHOLPHF-GOSISDBHSA-N 482.555 1.102 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(-n2cccn2)nc1 12508996 HALVEWJACNKFPV-UHFFFAOYSA-N 498.565 1.377 0 40 JDAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)no1 12509259 MQMLHBFOBGOMGZ-CQSZACIVSA-N 466.516 1.254 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C)n1C1CC1 12850490 MVHLSRHHTIYHMN-UHFFFAOYSA-N 467.573 1.682 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1 13115101 UMMGZQGFKIFQMW-STQMWFEESA-N 450.542 1.903 0 40 JDAB NC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc(C(N)=O)c1 13133784 ZTJYRLZCYKEHPO-UHFFFAOYSA-N 476.898 1.862 0 40 JDAB COc1cccc(CN(CC(=O)NC[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)c1 13151061 STBAIIWBWSKXHE-FQEVSTJZSA-N 475.567 1.298 0 40 JDAB CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13302407 VWCVUHYRRHONCE-HZVKZAKPSA-N 485.873 1.153 0 40 JDAB Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1[C@@H]1CCS(=O)(=O)C1 15279078 NGMUISFEYZRKMA-QGZVFWFLSA-N 468.553 1.876 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 16010201 BDRYVDPONKBAAI-XQNUDUSMSA-N 470.888 1.584 0 40 JDAB CCC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1CN(c3ccccc3OC)CCN21 18157341 YDZYEJQDDUFCNM-FQEVSTJZSA-N 477.521 1.647 0 40 JDAB CCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3c(F)cccc3F)CC2)cc1 19831554 GTFCGSXGSOCSBE-UHFFFAOYSA-N 460.481 1.876 0 40 JDAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)N2)cc1 19928728 FNBMIIXZXSJDTP-FQEVSTJZSA-N 477.521 1.619 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl 20031447 PVJAFDAHALBZQB-LBPRGKRZSA-N 475.976 1.369 0 40 JDAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)n1 20458934 COHMLWKGJGNDAH-HNNXBMFYSA-N 482.588 1.043 0 40 JDAB CCn1c(=O)c(=O)n(CC(=O)N(C)Cc2ccc(Cl)s2)c2cc(S(=O)(=O)N(C)C)ccc21 22342075 YBWAKDVNDLQALY-UHFFFAOYSA-N 499.014 1.807 0 40 JDAB O=C(NC[C@@H]1CCCO1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851578 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COCCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccccc21 247838942 KEECINBCUAKNDE-YULQKLFDSA-N 455.898 1.440 0 40 JDAB COC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCN(C)C2 408616080 VNSHQYUIRBIHRH-UHFFFAOYSA-N 467.569 1.936 0 40 JDAB Cc1cccc(CCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)c1 643562597 USEXEUPVSPPDEO-XUZZJYLKSA-N 494.592 1.492 0 40 JDAB Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 883773 DKPHXMYJBPCQRE-UHFFFAOYSA-N 465.601 1.654 0 40 JDAB NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CSc1nnnn1-c1cccc(Cl)c1 2192094 KZRPIJGWILCDKR-UHFFFAOYSA-N 455.891 1.726 0 40 JDAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 3411272 DBNWVQPFPZLILT-UHFFFAOYSA-N 469.929 1.584 0 40 JDAB OC[C@@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@H](O)[C@H](O)[C@@H]1O 4743656 OLINLHROZJEXTO-FOKACVKASA-N 492.942 1.153 0 40 JDAB Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)cc3c21 9153059 YJUGYPCBONTDGO-KGLIPLIRSA-N 452.492 1.649 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3cccnc3)CC2)cc1 9305478 YTYGEYPPRQCAMQ-UHFFFAOYSA-N 487.582 1.263 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1 10442268 YZXMCPZEIQFEME-UHFFFAOYSA-N 486.550 1.406 0 40 JDAB COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CC1 13041652 HEQNRMRBIQCMTD-UHFFFAOYSA-N 475.567 1.687 0 40 JDAB CC[C@@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13055675 IZRXTLZPWHMCKC-VWLHBSKXSA-N 487.525 1.869 0 40 JDAB COc1cc2c(cc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1)CC2 13371589 VBQRIKOIHSTJJZ-RXVVDRJESA-N 469.556 1.841 0 40 JDAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3)CC2)ccc1F 13371877 FSBFRKADASYZNC-SFTDATJTSA-N 452.573 1.896 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 13690554 KEABQVCYZDXDLV-HNNXBMFYSA-N 481.552 1.047 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 14201436 VDGFIKRULABIQT-CHWSQXEVSA-N 465.915 1.911 0 40 JDAB Cc1cc(C)n2nc(C(=O)N3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)nc2n1 16680309 FYPNXXSEFVEDQZ-UHFFFAOYSA-N 452.544 1.614 0 40 JDAB CCOC(=O)c1ccc(NC(=O)N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 17466423 MUEWBBMRGHESRF-ZSYWTGECSA-N 466.443 1.136 0 40 JDAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2cccc(Cl)c2)CC1 20676465 AIXXBHXVOHPWFY-UHFFFAOYSA-N 469.977 1.764 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 22779712 WOAYUCCBITVTLP-AREMUKBSSA-N 477.565 1.628 0 40 JDAB CN1CCN(C2(CNC(=O)C[C@@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1 31812661 XHZYZJVRUZQPFN-IBGZPJMESA-N 485.585 1.497 0 40 JDAB CCOC(=O)/C=c1\s/c(=C/c2ccc(OC)cc2OC)c(=O)n1CC(=O)N1CCC(C)CC1 33531084 QTLPUDSGFAOYFR-DDLXULCYSA-N 474.579 1.358 0 40 JDAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(COc2ccccc2Cl)n(C(C)C)c1=S 35590907 AWTOOBSHBPSCSV-DZRGKWQISA-N 486.978 1.344 0 40 JDAB CCOC(=O)[C@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 67285635 RQISWKNEJFQDEQ-YWZLYKJASA-N 461.515 1.847 0 40 JDAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224326856 LXCAZUXRYMOJFV-UHFFFAOYSA-N 473.477 1.723 0 40 JDAB COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c(OC)c1 224548762 UOLBRMYDCUONPT-UHFFFAOYSA-N 477.583 1.618 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1OC 408661431 VUTFVUVPDSENHX-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB CC(C)c1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1 575420090 FKQTYCRYUSLGHK-STQMWFEESA-N 477.819 1.740 0 40 JDAB O=C(CN1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1)N[C@H]1CCSC1=O 643554369 HKRDHIZGHKJBGY-MBSDFSHPSA-N 461.584 1.127 0 40 JDAB O=C(NC[C@]1(O)CCN(Cc2ccc(OCc3ccccn3)cc2)C[C@H]1O)c1cscn1 2037918659 FSOCFAQGLOSZTB-FYYLOGMGSA-N 454.552 1.845 0 40 JDAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 3016119 UCYKBEMEPBHRTA-IBGZPJMESA-N 453.536 1.686 0 40 JDAB CCCn1c(SCC(=O)Nc2c(C)ccc3nsnc23)nc2c1c(=O)n(C)c(=O)n2C 9409774 OWQNLFCDPNQRIM-UHFFFAOYSA-N 459.557 1.888 0 40 JDAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 9646737 LBXHYJPPFSGNFN-UHFFFAOYSA-N 461.540 1.805 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9949292 GDMXOSRBHBZUCF-UHFFFAOYSA-N 489.550 1.203 0 40 JDAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1cc(=O)n2cc(Br)ccc2n1 9961848 LKEVMVKZHBBJIN-UHFFFAOYSA-N 465.329 1.452 0 40 JDAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)NCc1ccc2c(c1)OCO2 11666306 USPTXUYCAOVITE-UHFFFAOYSA-N 495.517 1.995 0 40 JDAB COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cc(OC)c(OC)c(OC)c3)nc21 12140176 GSFKMFJSLQCROL-UHFFFAOYSA-N 451.439 1.909 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)C1 12590469 BSYBJGQXCBOCQP-WOJBJXKFSA-N 476.643 1.733 0 40 JDAB O=C(CN1CCN(C(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1)N1CCOCC1 12601035 WWEDZOGLAQCOLK-FQEVSTJZSA-N 450.539 1.196 0 40 JDAB CCC(CC)[C@H](CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCOCC1 12983823 MGEOTEHSKHREBQ-NRFANRHFSA-N 482.647 1.644 0 40 JDAB CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 13028880 UEGALUMPFPHARL-UHFFFAOYSA-N 468.875 1.487 0 40 JDAB CN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13062894 RZKAXUDSWIGPAX-IBGZPJMESA-N 491.548 1.738 0 40 JDAB CC(=O)N[C@H]1[C@H](Oc2cccc3ccccc23)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13361663 TWFPJHVIRXYIGJ-MRKXFKPJSA-N 473.478 1.875 0 40 JDAB biogenic COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccnc3)CC2)c1OC 13565543 PVXZODSZIGRCRO-HXUWFJFHSA-N 454.527 1.567 0 40 JDAB CCN(CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)Cc1nc2ccccc2c(=O)[nH]1 13598410 KRJMUDGTCWQCCA-UHFFFAOYSA-N 497.600 1.522 0 40 JDAB O=C(c1cnc2sccn2c1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14120106 CUHMTZJFHMVWTF-UHFFFAOYSA-N 468.926 1.918 0 40 JDAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 14253340 NRGIYGMZSMSYRL-GAJHUEQPSA-N 491.516 1.948 0 40 JDAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1OC 16959624 WGOPGGIAQGOLNQ-UHFFFAOYSA-N 485.562 1.686 0 40 JDAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1 20032280 UUYBLDYOQFBJTN-GOSISDBHSA-N 457.618 1.539 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(Cl)cc3)CC2)c1 20676499 ISMOVTMDTOJVFV-QFIPXVFZSA-N 499.999 1.826 0 40 JDAB COc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)NC4CC4)CC3)[C@H](c3ccco3)C2)cc1 22930183 GMRSDDSBHPQWPF-QFIPXVFZSA-N 465.554 1.862 0 40 JDAB COCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 23148563 OWLINSPUWNGYLR-UHFFFAOYSA-N 451.520 1.796 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@H](O)CO[C@H](C)c2ccccc2)cc1 32933032 KVJMSXUOUNYIDE-UZLBHIALSA-N 463.556 1.520 0 40 JDAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CC(=O)N3CCCC3)CC1)cn2CC(=O)O 36365214 AKCZYPFNHNJNQH-QFIPXVFZSA-N 458.515 1.100 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)CC1 38828232 GRZHPOBIEKVUML-OAHLLOKOSA-N 497.508 1.385 0 40 JDAB COc1c(N2C[C@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)OS(=O)(=O)O)cn(C3CC3)c12 44021607 WJEUOXVTYZHWHI-BZNIZROVSA-N 481.502 1.632 0 40 JDAB O=C(NCCS(=O)(=O)N1CCc2ccccc21)NCCS(=O)(=O)N1CCc2ccccc21 62575433 HRJAGOQGZJALKF-UHFFFAOYSA-N 478.596 1.071 0 40 JDAB Cc1ccc(NC(=O)CN2CCN(c3ncc(S(=O)(=O)c4ccccc4)c(N)n3)CC2)cc1 71771888 GOAZKWNNTFFTLH-UHFFFAOYSA-N 466.567 1.961 0 40 JDAB COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 101181759 ZYSOJQMXEAXESM-QCVXCTRNSA-N 457.533 1.478 0 40 JDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 101202746 UUEXNVWSKMXLHB-RGCFKVTRSA-N 494.411 1.563 0 40 JDAB CC[C@@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@H]34)[C@@H]21 101273472 XNRLJPMDYCDMFV-CWEQNOISSA-N 477.608 1.304 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223991803 IHHYSFXQNWUNAT-SFHVURJKSA-N 476.599 1.861 0 40 JDAB CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253405351 SDKIUCGBZKQOGC-RUKUNBKWSA-N 455.555 1.697 0 40 JDAB COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC2CCN(CC(N)=O)CC2)cc1 604405516 PCBKOEPNFDZXBT-UHFFFAOYSA-N 453.495 1.978 0 40 JDAB biogenic C[C@H](C(=O)Nc1cc(=O)[nH]c2nc(CCc3ccccc3)nn12)N1C(=O)c2ccccc2C1=O 9510782 RHEDHATWKCTBTA-CQSZACIVSA-N 456.462 1.826 0 40 JDAB COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9959351 CKNGYAXFNIPKHJ-OAHLLOKOSA-N 451.570 1.908 0 40 JDAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C 10069896 QRPNFOIOEWGBIR-CQSZACIVSA-N 494.522 1.672 0 40 JDAB COCCCn1cnnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12632101 JXTDDVVGFZMTTK-OAHLLOKOSA-N 469.589 1.455 0 40 JDAB Cc1cccn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)nc12 12676452 FZHJZZUWBOIMCF-UHFFFAOYSA-N 470.551 1.671 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)CC2)cc1 13022995 BHWDRMNHHMKRIU-KRWDZBQOSA-N 473.551 1.590 0 40 JDAB CNS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 13148996 GRPIUUPFEVVLJH-GASCZTMLSA-N 467.569 1.645 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)NCc3cccc(OC)c3)C2)cc1 13625802 BBNTZVMXZZWBFW-LJQANCHMSA-N 489.594 1.927 0 40 JDAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2 13693101 LFAWRPLNNWXDQR-UHFFFAOYSA-N 468.509 1.927 0 40 JDAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O 13711308 IBJVLGAFLYBYHB-FQEVSTJZSA-N 481.596 1.891 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCc4ccccn4)CC3)CC2)cc1 13719211 BDXQMICAGGYJRE-UHFFFAOYSA-N 472.611 1.878 0 40 JDAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 14139942 UFDKMNVPFLMZAD-DEOSSOPVSA-N 466.494 1.955 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NCC(=O)Nc1ccc(F)c(F)c1F 14200709 LDJOOAPRLCVMPI-UHFFFAOYSA-N 456.384 1.754 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969889 NAMMSLZIEDUSTO-NARGUJOISA-N 466.925 1.487 0 40 JDAB biogenic CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O 17286120 RQEYPRMIUNRONY-UHFFFAOYSA-N 494.548 1.905 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 19824834 QYYRGXGCPOUDQU-FQEVSTJZSA-N 460.600 1.724 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1C 20009175 NTQJEOQCDJJUMX-QFIPXVFZSA-N 475.611 1.732 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1C 20802935 NOVMRQOMPPCRRR-DEOSSOPVSA-N 477.609 1.777 0 40 JDAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 21364702 IGGOFAVHLKTMMM-NSHDSACASA-N 475.483 1.048 0 40 JDAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)s1 23141895 CPUFLPUOEWEJNJ-UHFFFAOYSA-N 460.585 1.837 0 40 JDAB CN(C)CCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1 31815755 XDCUMFISQRWDEN-IBGZPJMESA-N 466.380 1.352 0 40 JDAB CCOC(=O)C1=C(CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)NC(=O)N[C@@H]1c1ccccc1 32851096 ZOJQNSKQCVPBCS-LHSJRXKWSA-N 470.551 1.956 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1 35351455 ZQTYXDXSHBPIDP-UHFFFAOYSA-N 456.568 1.548 0 40 JDAB CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(S(C)(=O)=O)cc2)N1C 35442529 GVJPKFBZRLCPSN-DWLFOUALSA-N 464.632 1.112 0 40 JDAB biogenic,in-vitro CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1C 36384766 HUPWCESTKZUJIX-LRDDRELGSA-N 469.491 1.041 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2nnn(-c3ccccc3)c2CSc2ncccn2)cc1 38489630 YAEKHMZFOXMMCJ-UHFFFAOYSA-N 495.590 1.970 0 40 JDAB CCC(COC(=O)CCN1C[C@@H]1C)(COC(=O)CCN1C[C@@H]1C)COC(=O)CCN1C[C@@H]1C 45331723 YKEGOEUSKXVSPN-JATQNSTRSA-N 467.607 1.295 0 40 JDAB in-vitro COc1cccc(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(O)nc4n3)CC2)c1 67262787 IOVOERRRPKZLPR-UHFFFAOYSA-N 474.477 1.945 0 40 JDAB Cn1cc(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337730 IVNLYCRVYGHHMY-UHFFFAOYSA-N 453.952 1.057 0 40 JDAB CC[C@H](NC[C@H](O)CN(c1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O 95117136 CKYDTTXPYPONBJ-FPOVZHCZSA-N 463.556 1.962 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 101812715 GMIFMFXGNBFGFP-HDICACEKSA-N 452.529 1.424 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2 222856761 KDBNXCUCEAYLEE-INIZCTEOSA-N 491.566 1.743 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222910079 KRPBMYAMHANJPL-KRWDZBQOSA-N 464.563 1.644 0 40 JDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3ccccc3C(=O)N2)CC[C@H]1N 514287543 JWXQZXQIHWPTED-MIVHKIBHSA-N 488.585 1.568 0 40 JDAB CC(C)CC(=O)N1CCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)CCNCc2ccccc21 643557476 NYJSCPRPQVUAGV-UHFFFAOYSA-N 455.559 1.099 0 40 JDAB CC(=O)N1CCN(Cc2ccnn2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913459 YQTMFKHKJJMHTC-DNVJHFABSA-N 454.612 1.034 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)O 1783165 ZZHGKGQIPZGFLE-ILMZTIAWSA-N 486.562 1.139 0 40 JDAB biogenic,in-vitro CCOC(=O)C1=c2s/c(=C\c3cccs3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1cccs1 2260619 IWFYLVZMYCEJNQ-ZVHGMHCTSA-N 474.585 1.673 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2619485 BWBMESXNJBWHGH-HSZRJFAPSA-N 484.534 1.040 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 3444457 MRSOOIDRFCRZFM-QHCPKHFHSA-N 452.467 1.658 0 40 JDAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)n1 8915212 DRCZPNISCNSUJP-GFCCVEGCSA-N 461.949 1.736 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@H]3c3cccn3C)CC2)cc1 8938458 LWIJXZYAPXHPRY-QFIPXVFZSA-N 458.584 1.898 0 40 JDAB NC(=O)c1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)cc1 9172516 BUXPCMRJTJTMMO-UHFFFAOYSA-N 454.220 1.951 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)N[C@]3(CCOc4ccccc43)C1=O)n2CC 9467761 IDDQIHJGBNDFQQ-QHCPKHFHSA-N 466.498 1.436 0 40 JDAB Cc1nnc(SCCCn2c(N3C[C@H](C)O[C@@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1 9518751 XVYQPMPTZIDDAW-QWRGUYRKSA-N 451.578 1.379 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC 9577079 CBQTXUPXSSSSJB-OAQYLSRUSA-N 491.566 1.182 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)CC2=O)cc1 9640733 LZWBYVIPNSLATA-SIKLNZKXSA-N 498.605 1.509 0 40 JDAB COc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OC 10149458 DYGNYUTVTXGMLP-UHFFFAOYSA-N 496.513 1.337 0 40 JDAB Cc1cccc(Cn2c(N3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 12651979 HJZKAHPOYBVDFH-UHFFFAOYSA-N 462.510 1.346 0 40 JDAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCO)c(=O)cc1[C@@H](N(CCO)CCO)CC2 12656336 DIOAMXYXVOEUAF-FQEVSTJZSA-N 474.554 1.418 0 40 JDAB biogenic O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccn1 13690505 RORCOPKIEBCORA-UHFFFAOYSA-N 462.547 1.738 0 40 JDAB CCCN(C(=O)Cn1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C)[C@@H]1CCS(=O)(=O)C1 15565872 QBYBXJRDBCLNNJ-QGZVFWFLSA-N 486.616 1.339 0 40 JDAB Cc1cc(C)cc(-n2ccn3c(CCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)nnc3c2=O)c1 15736363 ODMPDMINOACGFX-UHFFFAOYSA-N 494.577 1.436 0 40 JDAB COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 16779082 XEFQAXHAEFWKQI-SXGWCWSVSA-N 462.509 1.499 0 40 JDAB CCOc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 18044545 RPLZBWWAWOUPBL-UHFFFAOYSA-N 463.560 1.633 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(CCC(N)=O)Cc2ccccc2)C1=O 22063698 NCJFDWMYPKYPJF-DEOSSOPVSA-N 466.494 1.129 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250186 YFZYOLRCTCGHCO-UHFFFAOYSA-N 489.959 1.026 0 40 JDAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1F 23734413 ZREDMUMRUMYATC-UHFFFAOYSA-N 463.531 1.959 0 40 JDAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)Cn4nnc5ccccc5c4=O)CC3)n2)cc1 24823325 GGSKEMCEHCVQKY-UHFFFAOYSA-N 473.537 1.927 0 40 JDAB COc1cccc([C@@H](NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2nccn2C)c1 29096159 SBPOUBNMUCZOKI-HXUWFJFHSA-N 453.524 1.763 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@H](C)N3C[C@H](C)O[C@H](C)C3)c2c1 29879397 MVDDUEDJYQUFAW-YESZJQIVSA-N 478.615 1.786 0 40 JDAB O=C(NCC(F)(F)F)C1CCN(C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)CC1 30133351 BCSRRVQZLLBEAU-UHFFFAOYSA-N 452.433 1.853 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 36625441 ANARSOIMMCVJSR-FQEVSTJZSA-N 481.933 1.700 0 40 JDAB COc1ccc(-c2[nH]c(=O)nc(N)c2S(=O)(=O)c2c(N)nc(=O)[nH]c2-c2ccc(OC)cc2)cc1 95619075 FLSWROOHAAUJNU-UHFFFAOYSA-N 496.505 1.202 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222804980 HOPLVGXSXCVSHU-INIZCTEOSA-N 475.567 1.827 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2)cc1OC 408623280 SBFHIIWCJZXZTO-UHFFFAOYSA-N 491.610 1.733 0 40 JDAB CC[C@@H](C)NC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2OC[C@H]2CCCCO2)CC1 516736284 BRFQNDJTXBYYLH-RTBURBONSA-N 460.575 1.632 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[C@@H]1COc2ccccc2O1 2616840 HURVQCPIVZDBRV-IBGZPJMESA-N 480.926 1.556 0 40 JDAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2 2660236 TYPPVLGVWJSUGV-UHFFFAOYSA-N 466.899 1.759 0 40 JDAB CCN(C(=O)CSc1nnc2n1CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8862046 FDDSPVJUAQHCKA-UHFFFAOYSA-N 469.571 1.630 0 40 JDAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O 8900885 KZFZSTVMRJAVEI-HSZRJFAPSA-N 482.449 1.388 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C(F)(F)F)n1N 9255176 YPMQXHWUJSXYPY-UHFFFAOYSA-N 480.494 1.071 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 9587414 XOVWVIARILBAJZ-UHFFFAOYSA-N 497.595 1.527 0 40 JDAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9600376 QTIWPUQSCUKPQF-OAQYLSRUSA-N 489.594 1.443 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 9909835 MQIFUDSRBBKBBR-XMMPIXPASA-N 464.478 1.990 0 40 JDAB CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 9961610 IDLCRMKQBXWOGG-UHFFFAOYSA-N 471.535 1.913 0 40 JDAB CC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 10386099 ILZGHPNIJGGDGU-ZDUSSCGKSA-N 452.920 1.208 0 40 JDAB COC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031430 SRZKEJYWPHYRLA-ZDUSSCGKSA-N 455.485 1.825 0 40 JDAB COc1cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC 12163107 UANWMCKBPGWTIV-UHFFFAOYSA-N 478.571 1.379 0 40 JDAB C[C@H](NC(=O)c1ccco1)C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 12790313 UZMOBQDZVXDTGP-HNNXBMFYSA-N 455.902 1.946 0 40 JDAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O 12889586 YHSKDBFTQQMSQR-LBTNJELSSA-N 491.397 1.798 0 40 JDAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 12893567 HFMHOIVOGDPXHD-UHFFFAOYSA-N 465.597 1.840 0 40 JDAB CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21 12987416 SEBXUTKZSVHOIP-UHFFFAOYSA-N 460.531 1.885 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)cc1C(N)=O 12993173 QXAIOCZAUYWLEN-CGTJXYLNSA-N 450.605 2.000 0 40 JDAB COCCN(C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13108723 BOHJXYAWCUXQJV-CQSZACIVSA-N 492.598 1.798 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)C[C@@H]2CCCO2)cc1 13502900 GBAZGCBEXUHMRU-FQEVSTJZSA-N 477.558 1.736 0 40 JDAB COc1ccc(OC)c(CCNS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c1 13721786 DUVGMTWGJCQLDM-CQSZACIVSA-N 498.579 1.546 0 40 JDAB CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C 15721920 ROYAAVOKOANBIB-CMOCDZPBSA-N 490.645 1.844 0 40 JDAB COc1cc(CN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C2CC2)ccc1OC(F)F 16424160 SCUGEQKUTFRLQT-CYBMUJFWSA-N 461.487 1.274 0 40 JDAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 20638779 HIAUBUNDTOVWDE-QHCPKHFHSA-N 463.582 1.468 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1 20676677 PWCCJGYORUMCPS-OAQYLSRUSA-N 487.963 1.957 0 40 JDAB CCN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 21331479 DAVABXKDIRDACS-UHFFFAOYSA-N 462.524 1.718 0 40 JDAB CCCCn1c(CN2CCN(S(=O)(=O)N(CC)CC)CC2)nc2cc(S(N)(=O)=O)ccc21 22275974 CSPHZUYIHPSTPK-UHFFFAOYSA-N 486.664 1.188 0 40 JDAB O=C([C@H]1CN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)c2ccccc2O1)N1CCOCC1 29448374 RIRCGNZKONSYEI-HXUWFJFHSA-N 474.473 1.796 0 40 JDAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 32989006 CKPSHHMBJKPQFD-OAQYLSRUSA-N 473.551 1.054 0 40 JDAB COC(=O)c1c(NC(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@H](C)C2 97527148 PNKVIXOYBYMGPX-LSDHHAIUSA-N 462.616 1.883 0 40 JDAB CCOc1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N(C)C 103414785 YLCHUEIGMGWUCW-IYBDPMFKSA-N 451.545 1.839 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC 108521092 RNIBMFVSUPEMBA-ABSDTBQOSA-N 481.615 1.604 0 40 JDAB C[C@@H]1C(SC2CN(C3=NCCS3)C2)=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 169303376 SNUDIPVBUUXCDG-CTHBEMJXSA-N 497.639 1.666 0 40 JDAB O=C(NCC(=O)N1CCC(C(=O)N2C[C@@H]3Cc4cccc(=O)n4[C@@H](C3)C2)CC1)c1ccccc1 208194730 OUZPJPDPGSAIIE-GCJKJVERSA-N 462.550 1.463 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCc2c(OC)cccc2OC)c(Cl)c1 222833977 JKOXUCFKCNYKQS-UHFFFAOYSA-N 472.947 1.977 0 40 JDAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 224904394 VUSOKIRVNINZHR-OAQYLSRUSA-N 495.623 1.773 0 40 JDAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)s1 225092581 YJTKYMXFBKCIPS-JTQLQIEISA-N 460.559 1.605 0 40 JDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 252693158 BFFAQLJHVQCQBQ-VIQHNZTISA-N 457.568 1.409 0 40 JDAB biogenic C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CCO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC3=C[C@H](O)[C@H]12 1772591727 MMECOVCNRDIQHB-VQMIVFSTSA-N 498.613 1.198 0 40 JDAB O=C1C[C@@H](Cn2cc(Cn3nc4c(=O)n(-c5ccccc5)ccn4c3=O)nn2)CN1Cc1ccccc1 1889077967 FASXMGUFRLKVQZ-HXUWFJFHSA-N 496.531 1.335 0 40 JDAB COCCN(CCOC)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3214316 BNQRPNYBGKVFIW-UHFFFAOYSA-N 455.360 1.749 0 40 JDAB COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1 6973594 UIJDLICJAIIYKY-UHFFFAOYSA-N 497.533 1.567 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(=O)OC)[C@H]1c1cccs1 9019279 LBBHWOPBFYWEFD-UELRPHRMSA-N 474.585 1.673 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C)c(=O)n2Cc1ccccc1 9634737 HSHRGGSGYIRVGG-PKOBYXMFSA-N 496.568 1.459 0 40 JDAB O=C(CSc1nnnn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9723847 TXIJWEBWWBTCNV-UHFFFAOYSA-N 484.607 1.776 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1 12599290 LTPSSEHODMNODE-XOBRGWDASA-N 453.586 1.647 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)cc1C(N)=O 12765695 HPGZDAMOTXUYRF-UHFFFAOYSA-N 450.948 1.342 0 40 JDAB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2cccc(F)c2)CC1 14868802 ANPDCBBEKFIOKL-UHFFFAOYSA-N 476.574 1.780 0 40 JDAB O=C(NCCn1ncc2c(N3CCCC3)ncnc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 17155476 FPMDJZMKNCZNMV-UHFFFAOYSA-N 469.571 1.641 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)N3CCN(c4ncccn4)CC3)c2c1 17299182 UUGTVXZVZULLFT-UHFFFAOYSA-N 470.555 1.723 0 40 JDAB COc1cc(OC)cc(N2C(=O)C[C@@H](N3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)c1 18190978 AWNQFZYDFFWRDL-OAQYLSRUSA-N 464.522 1.764 0 40 JDAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCN(C)CC2)cc1 20080989 NFEUZAXWOPEUQX-HSZRJFAPSA-N 489.536 1.637 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 21600792 KJZIHYAZVWELPD-SSOJOUAXSA-N 462.506 1.927 0 40 JDAB Cn1c(=O)c2ccccc2n2c(CSc3nnc(CCC(N)=O)n3Cc3ccco3)nnc12 22749764 BSIUCZISXZAQAH-UHFFFAOYSA-N 464.511 1.524 0 40 JDAB O=C1CCCN1C(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 23865951 JMZTUALAAUXIAZ-UHFFFAOYSA-N 474.608 1.829 0 40 JDAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23935361 MPBXPOIKKIPGGG-UHFFFAOYSA-N 454.552 1.395 0 40 JDAB Cc1cnc2c(S(=O)(=O)N3CCN([C@H](C)C(=O)Nc4ccc(C(N)=O)cc4)CC3)cccc2c1 24669608 HCPIZWNLIJRQEZ-QGZVFWFLSA-N 481.578 1.976 0 40 JDAB Cn1c(=O)c2ccccc2n2c(CN3CCC(NS(=O)(=O)c4ccccc4)CC3)nnc12 25047451 NUXWEFIWJKIDSF-UHFFFAOYSA-N 452.540 1.524 0 40 JDAB C[C@H](Sc1nc2ccsc2c(=O)n1C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 26111942 MJRMNKSOVSMMAH-NSHDSACASA-N 452.583 1.482 0 40 JDAB CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 32814310 AUGNMYVSXUWJAK-JOCHJYFZSA-N 497.537 1.869 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)o1 35352799 LSABKBXLHBPGKT-PDGQHHTCSA-N 469.450 1.397 0 40 JDAB CC(=O)N[C@@H]1[C@@H](n2nc(COc3ccccc3)n(-c3ccccc3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O 35590898 KNGDDQDQHVREQM-RXZUFOQRSA-N 486.550 1.098 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222899257 FKQMJPZWIQZFSF-KRWDZBQOSA-N 459.568 1.861 0 40 JDAB CCCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1 224237326 NFPVVGLSQVTUIO-UHFFFAOYSA-N 474.586 1.997 0 40 JDAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 408701381 XAZMQSRTRWTZFQ-LJQANCHMSA-N 453.605 1.668 0 40 JDAB CC(=O)N1CCN(C(=O)c2cncc(C)n2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913176 JAUFMQMUBCDGCC-DNVJHFABSA-N 480.606 1.039 0 40 JDAB Cn1c(=O)c2c(nc(SCC(=O)NCc3ccco3)n2Cc2ccc(F)cc2)n(C)c1=O 1222980 FLGSMQZNBVFMLY-UHFFFAOYSA-N 457.487 1.623 0 40 JDAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 2650300 BQECEZIKSCJBFX-QUCCMNQESA-N 465.959 1.939 0 40 JDAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)sc(C(N)=O)c1C 3447977 FSQLRICOKLAABE-QHCPKHFHSA-N 484.534 1.750 0 40 JDAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3c(C)nc4ncnn4c3O)c21 9560717 BBYHUQKOBULAJM-UHFFFAOYSA-N 467.305 1.611 0 40 JDAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12897547 WJKBPIOIQGNIAL-CQSZACIVSA-N 459.528 1.133 0 40 JDAB O=C(c1cccc(I)c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 16689903 ONXIMHNUCOXSGC-UHFFFAOYSA-N 479.322 1.880 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 20566430 DGURENURTFDDPW-ZSEJYJIQSA-N 499.951 1.701 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1OC 20639809 CVHUKDKDWUAIDQ-UHFFFAOYSA-N 451.545 1.287 0 40 JDAB CC(C)CN(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1 22085284 UHMSSHXKKUBILS-CQSZACIVSA-N 471.580 1.474 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22779690 AVBVPMPFNOJENT-VWLOTQADSA-N 479.537 1.421 0 40 JDAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CCC(NS(C)(=O)=O)CC3)c2c1C 22990226 ZVCXBERZIXFDDR-UHFFFAOYSA-N 497.643 1.527 0 40 JDAB Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)c(CC(N)=O)s2)cc1S(=O)(=O)N1CCOCC1 24902037 WKMFYYDQKPMPNW-AWEZNQCLSA-N 498.652 1.928 0 40 JDAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1 31408101 JERSLWKBIQOJSS-MRXNPFEDSA-N 460.494 1.645 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CCS(=O)(=O)c3ccccc31)n2C 32865923 RSVYBGQKVNNESZ-QGZVFWFLSA-N 490.607 1.791 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O 101851929 XJGGMNAJEQZZBL-HZPDHXFCSA-N 494.566 1.593 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222383650 NPGPXLZECHLQHR-QGZVFWFLSA-N 464.563 1.910 0 40 JDAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2=O)CC(=O)N1 643558813 GDMSRXAFOYZCPF-MRXNPFEDSA-N 478.977 1.588 0 40 JDAB Cn1cnc(C(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1 643580452 KRVBZLBLPOZPTP-XZOQPEGZSA-N 499.612 1.379 0 40 JDAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@H]3CS(=O)(=O)C[C@@H]3O)C(=O)[C@@]12C 1547138584 CVAGWHDIFFNQHS-MZFXBISCSA-N 474.491 1.332 0 40 JDAB Cc1nc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)cc(C2CCNCC2)n1 2037879832 SGPUUIRYVDTQPL-UNMCSNQZSA-N 461.607 1.941 0 40 JDAB O=C(COC(=O)Cc1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3421293 IJWDGZDNPWEWQS-UHFFFAOYSA-N 460.508 1.967 0 40 JDAB CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccccc1C 4400297 QIZYIAFWWIFNEX-HSZRJFAPSA-N 467.526 1.635 0 40 JDAB CNC(=O)[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2ccccc2O1 9209304 IWNCGENZGVOVRS-QHCPKHFHSA-N 498.605 1.022 0 40 JDAB O=C(Cn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9365680 IHWAXTKBEXEMFQ-RIYZIHGNSA-N 460.537 1.710 0 40 JDAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCOCC1 9491616 MHSJQYVOTVJWPZ-UHFFFAOYSA-N 459.506 1.315 0 40 JDAB CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21 9695327 SDMNRBHSDMSGED-XMMPIXPASA-N 472.494 1.823 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1)c1ccco1 9764247 BARVRSJTWDAJOX-QFIPXVFZSA-N 499.520 1.933 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 9864935 KZJZZCKRIPFMTH-HSZRJFAPSA-N 486.550 1.296 0 40 JDAB Cc1nn([C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9949283 BKKDDSIIGQJAGF-HZPDHXFCSA-N 472.589 1.120 0 40 JDAB C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1sccc1C(N)=O 11279953 LAUUTJKBAVPKAT-STQMWFEESA-N 490.563 1.578 0 40 JDAB Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 12374399 GGZFZHXHOZVKFL-NRFANRHFSA-N 485.518 1.695 0 40 JDAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12592274 YBGHYIMYBZMMPY-RBNQXFGJSA-N 454.552 1.725 0 40 JDAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 12799983 VCYCFLRERFXSLO-XMMPIXPASA-N 496.545 1.733 0 40 JDAB COc1ccc(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c(OC)c1OC 12882612 QWDMFZORWYJNJY-UHFFFAOYSA-N 464.540 1.592 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O 13097782 MJNGXISJAFTYSU-OAQYLSRUSA-N 464.494 1.696 0 40 JDAB Cc1cccc(C)c1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O 13149662 MAJRJSIWCINBIW-UHFFFAOYSA-N 477.546 1.957 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 13165022 SOUITXFKGWBFIU-UZUQRXQVSA-N 491.566 1.183 0 40 JDAB Cn1c(SCC(N)=O)nnc1C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13565106 LISYFDDLUGKKJX-UHFFFAOYSA-N 463.507 1.980 0 40 JDAB COc1ccccc1CCNS(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1C 13690919 ZSAFMFVMEHRCBC-HNNXBMFYSA-N 452.554 1.837 0 40 JDAB COc1ccccc1CC(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14232822 OJFNSMGCPGAKMP-MRXNPFEDSA-N 462.524 1.829 0 40 JDAB Cc1cccc(NC(=O)CN(C)CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1C 15480278 YWZOLBDPJZGIAY-UHFFFAOYSA-N 476.574 1.846 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2ccc(=O)oc2c1 16044579 YIJPYNHFASROIM-UHFFFAOYSA-N 474.491 1.840 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)NCCc2ccccc2)CC(=O)N3)CC1 19821409 HGTDZGVSFZMJLA-QGZVFWFLSA-N 467.526 1.334 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1C 22247197 JIFDPESDTDNPGW-HXUWFJFHSA-N 459.568 1.617 0 40 JDAB COCCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851589 JGHQEVVHMWWTOT-NRFANRHFSA-N 486.544 1.687 0 40 JDAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 32910115 YWNDKYHADVNUKT-NRFANRHFSA-N 491.566 1.487 0 40 JDAB COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414686 ORFASPJIBGHOSR-FQEVSTJZSA-N 454.483 1.527 0 40 JDAB O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1cccc(F)c1 62728154 VVCYHOXINFCMSC-UHFFFAOYSA-N 490.557 1.243 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)N4CCN(c5ccccc5OC)CC4)c(=O)c3s2)CC1 67225876 WOFBNDUJAHVFMX-UHFFFAOYSA-N 497.625 1.352 0 40 JDAB CCOc1ccccc1-n1ccn(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c1=O 67256709 ARDJZNFEQQVQGO-UHFFFAOYSA-N 452.486 1.886 0 40 JDAB C[C@H]1CN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3C[C@@H](C)O[C@H](C)C3)cc2)C[C@@H](C)O1 101144091 ZBCDBDFHHQCSJQ-WHVWYTALSA-N 452.592 1.384 0 40 JDAB Cc1cc(OCC(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)cc(C)c1Cl 257236714 HDJLNVWXCZTGNH-PXNSSMCTSA-N 475.007 1.786 0 40 JDAB CS(=O)(=O)NCC(=O)N1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643565761 MVVUNJFWGZJTBI-UHFFFAOYSA-N 497.957 1.858 0 40 JDAB COc1ccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)cn1 643574532 ZIKKNYJICAEKBO-LEWJYISDSA-N 483.565 1.518 0 40 JDAB NC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc(C(N)=O)c1 3294749 WYVCTGPELMXJHC-UHFFFAOYSA-N 464.931 1.965 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2O[C@H](Cn3cc(CN(C)Cc4ccccc4)nn3)[C@@H](O)[C@H]2O)cc1 8624464 HUGODPJAGXXXJS-ALNDXVPUSA-N 495.580 1.114 0 40 JDAB biogenic,in-vitro CCOC(=O)C[C@H](Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(C)cc1 8856575 NMMVQJDEIMPUJV-IBGZPJMESA-N 456.547 1.960 0 40 JDAB COc1ccc(NC(=O)CN2CCC[C@@H]2c2cccn2C)cc1S(=O)(=O)N1CCOCC1 9050118 XWQYWXUQTYNYMJ-LJQANCHMSA-N 462.572 1.830 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(SCCCc3ccccc3)s2)n(C)c1=O 9095427 RCAJAZJTCJIETQ-UHFFFAOYSA-N 471.568 1.649 0 40 JDAB Cc1cnc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cn1 9439311 ACKDKDCVJDJNMA-UHFFFAOYSA-N 454.892 1.255 0 40 JDAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC 9460096 XWJOKXXLANHWLD-UHFFFAOYSA-N 462.524 1.551 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9577784 AEWRXUUMPALBSK-OAQYLSRUSA-N 475.567 1.482 0 40 JDAB CCOC(=O)c1c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2c1CC[C@H](C)C2 9704124 NDTBDTBFBGHIHQ-NSHDSACASA-N 459.528 1.435 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 10232371 IIOZPPSQINYWRQ-LJQANCHMSA-N 479.449 1.802 0 40 JDAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)C1 10248892 TWQULRRAIXVKCE-OAHLLOKOSA-N 481.586 1.818 0 40 JDAB COc1ccc(-c2nnc(S)n2CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 10665959 OKWBNFRMVIYIHP-UHFFFAOYSA-N 492.583 1.380 0 40 JDAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 12974578 IYZRXAJNFRIMRE-HUUCEWRRSA-N 460.984 1.259 0 40 JDAB O=C(O)c1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 13317437 CJNQINJTDYKHKM-UHFFFAOYSA-N 452.510 1.157 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nnnn3-c3ccccc3)cc2)C[C@@H](C)O1 17543281 ZOABYHAQWJKWKY-HZPDHXFCSA-N 457.512 1.817 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C[C@H]3CCS(=O)(=O)C3)n1C)n2CC 18668365 MTZOBLJTTFJVDY-CYBMUJFWSA-N 495.631 1.104 0 40 JDAB C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCN(c2ncccn2)CC1 26468530 PISSPXNZMOMVTG-AWEZNQCLSA-N 452.968 1.530 0 40 JDAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2 32911246 ZUGBBDSJDXZHEA-NSHDSACASA-N 474.466 1.249 0 40 JDAB COC(=O)COc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 33737695 AOUWSQWCFABBSE-QPEQYQDCSA-N 459.367 1.619 0 40 JDAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 71279825 SNEZUZLXUXAQJS-MRXNPFEDSA-N 453.948 1.316 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223796600 VVOTXLYKHCAHSP-HNNXBMFYSA-N 479.530 1.874 0 40 JDAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224375363 LLBCGMYTJUBPTF-GOSISDBHSA-N 461.515 1.914 0 40 JDAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)s1 225039453 UGYOPOJLDWIVGV-UHFFFAOYSA-N 489.601 1.871 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)CCCc3nc(O)c4ccccc4n3)C[C@]2(C)O)c(O)nc1=O 257228260 FTDYXNPYEGFUPS-SBUREZEXSA-N 453.499 1.453 0 40 JDAB CS(=O)(=O)CCC(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555750 GTKUSRCMXZRJMF-NFBKMPQASA-N 457.552 1.240 0 40 JDAB O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2 4150069 NKSZDCMICIRUDM-QWHCGFSZSA-N 451.526 1.521 0 40 JDAB biogenic,in-vitro COC(=O)c1ccc(C)c(NCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 9127981 YKGQJXSSMKWCNR-UHFFFAOYSA-N 451.483 1.337 0 40 JDAB C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9332145 ZLAZNVPHQKUBBK-YRVVQQKDSA-N 491.504 1.049 0 40 JDAB biogenic O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1 9451168 QDNJYFVMRQQOAT-HSZRJFAPSA-N 455.536 1.991 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCCc1ccc(Cl)cc1 9577670 NMNMNWFJHPFBHE-FQEVSTJZSA-N 497.976 2.000 0 40 JDAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N1CCOC1=O 9885047 UDBSHHVBGJUWLY-UHFFFAOYSA-N 452.514 1.982 0 40 JDAB Cc1cc(N2CCN(C(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)CC2)nc(C(C)C)n1 10258244 YEVJJEKHNOXNMK-UHFFFAOYSA-N 469.590 1.418 0 40 JDAB COc1ccccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 10794285 JMEZCKGSAKLGLH-UHFFFAOYSA-N 482.942 1.843 0 40 JDAB COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 12685388 VBIUCEZRVJXVHA-JKNJVXJCSA-N 454.545 1.433 0 40 JDAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1c(=O)c(C(N)=O)cn(C)c1=O 12800968 RJBKVIPMXLOREM-UHFFFAOYSA-N 456.480 1.190 0 40 JDAB O=C1N[C@@H]2CS(=O)(=O)[C@H](CCCCC(=O)N3CCN(Cc4cccc5ccccc45)CC3)[C@@H]2N1 12813646 DOBGQYRFEJDNNU-CQOQZXRMSA-N 484.622 1.891 0 40 JDAB CN(C(=O)[C@H]1N2C(=O)C[C@@H]2S(=O)(=O)C1(C)C)C1(C(=O)NC2CCCCC2)CCCCC1 12889800 DXFCKHCUUUHMCM-ZWKOTPCHSA-N 453.605 1.731 0 40 JDAB biogenic CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 13148824 NIUZJWXPLCGFIS-UHFFFAOYSA-N 477.587 1.760 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 13165210 MUWJCSVNONKIMV-UHFFFAOYSA-N 476.599 1.863 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N(CC)CC)cc3)C2)CC1 14229737 FVWHZWRVBVLWCT-SFHVURJKSA-N 479.599 1.872 0 40 JDAB CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 14571833 YMWGSOWZEUTWAT-UHFFFAOYSA-N 459.524 1.953 0 40 JDAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 14853967 RDHVBNDIKWBUAU-SFHVURJKSA-N 495.598 1.760 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 15936294 KXFBYQQWLNTXBC-OAQYLSRUSA-N 468.510 1.917 0 40 JDAB C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15969305 DZSFDEYHFSBIKV-SOHLIIOZSA-N 469.881 1.370 0 40 JDAB biogenic O=C(NCc1ccc(CN2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 18217487 LNRFSECYKCLVHA-UHFFFAOYSA-N 459.568 1.470 0 40 JDAB CCOc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1OCC 19626314 KFWUQCRRYHKJHA-OXQOHEQNSA-N 464.496 1.399 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20030646 LKCXGPLUZPMRTL-UHFFFAOYSA-N 465.597 1.716 0 40 JDAB C[C@@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NC[C@H]3CCCO3)c3ccccc32)C[C@@H](C)O1 21728636 OOWXZQQJXLOVCK-KZNAEPCWSA-N 477.583 1.346 0 40 JDAB COc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 24764355 ODXCWFOKLBJQNP-UHFFFAOYSA-N 462.524 1.831 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)[C@@H]1CCS(=O)(=O)C1 24982952 BQTBLRQEJZWHCB-CYBMUJFWSA-N 455.514 1.220 0 40 JDAB Cc1csc(=O)n1CCCC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 32706141 JAOBKVCFVJMTTE-UHFFFAOYSA-N 453.586 1.477 0 40 JDAB CCOc1ccc([C@@H](C)NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1OCC 36758843 HNDUUZGHJCENHS-ZBFHGGJFSA-N 451.545 1.827 0 40 JDAB Cc1cc(=O)n(CC(=O)N2CCC(n3nnn(-c4cccs4)c3=O)CC2)c2ccccc12 57759827 XZJNQAZSEPYNBK-UHFFFAOYSA-N 450.524 1.978 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCOCC1 225039303 BSCWFAVSMAGXNN-UHFFFAOYSA-N 463.537 1.882 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)Cc1ccccc1 408624416 UJDPBVXFOLYSKO-UHFFFAOYSA-N 461.584 1.643 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 575426278 QEKFRVNTNSFSCP-AWEZNQCLSA-N 472.928 1.756 0 40 JDAB CC(=O)N1CCN(C(=O)c2ccc(C)cn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912829 BMKVQFNSHGJCQL-WXFUMESZSA-N 479.618 1.644 0 40 JDAB Cc1cccc(CN2CCO[C@H](CNC(=O)N3CCCC[C@@H]3CCNS(C)(=O)=O)C2)c1 1675302469 KLBSMFAKFSTNNN-NHCUHLMSSA-N 452.621 1.699 0 40 JDAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccn(C)n3)cc2)s1 2096251 CRCDFAPFHLAXNK-UHFFFAOYSA-N 451.559 1.762 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Sc2ccc(N(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4830656 WXAXEFOUFFNUKL-FXTUREPZSA-N 483.539 1.928 0 40 JDAB O=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 5159207 UDRPYXIYNYCGKE-FRYIKTPZSA-N 454.410 1.855 0 40 JDAB CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN1CCOCC1 6198573 NQBABXQXHNZWTN-UHFFFAOYSA-N 475.615 1.217 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NC1CC1 9184224 YLJPTHUCORQXAC-INIZCTEOSA-N 497.668 1.609 0 40 JDAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1)C(=O)N1CCCC1 9340410 RCPDPQVZYYKFNU-KRWDZBQOSA-N 476.599 1.341 0 40 JDAB O=C([C@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9642272 ZJHIXHFOYOVURV-GOSISDBHSA-N 458.536 1.932 0 40 JDAB O=C(NCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140243 OOQYYJQVLUFSQD-GOSISDBHSA-N 453.467 1.135 0 40 JDAB Cc1ccc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1S(=O)(=O)N1CCCCC1 12775152 CDVDIONDKFSEDR-QGZVFWFLSA-N 496.611 1.274 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1=O 12779351 IPHHSMYAYKUKMV-QFIPXVFZSA-N 488.522 1.015 0 40 JDAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@]3(C)CCS(=O)(=O)C3)C2=O)cc1C 13149082 LASJOIXZVBHOFP-ZEQRLZLVSA-N 469.563 1.792 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 13164770 YPGZQMTVZZDJIZ-HSZRJFAPSA-N 450.451 1.948 0 40 JDAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 13724131 VXEJUCHTNSDSON-JOCHJYFZSA-N 490.516 1.232 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 13728659 JXQJPHIWWUCQJD-KRWDZBQOSA-N 463.581 1.818 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 14817785 KYVJXLUPCMPYTR-UHFFFAOYSA-N 453.542 1.210 0 40 JDAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccccc2)cc1 16954993 GWDWXUFKVKOVLB-UHFFFAOYSA-N 478.534 1.652 0 40 JDAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(-n2cncn2)cc1 18159868 WPUKVGCNQRNKMU-HNNXBMFYSA-N 457.512 1.536 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1 20032782 LISDJUGVVLVRDE-UHFFFAOYSA-N 455.558 1.026 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1 21962623 BEMNVLYIMSYFET-UHFFFAOYSA-N 457.556 1.723 0 40 JDAB COc1ccc(-c2noc(CCCCCNC(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)n2)cc1 23114482 CFECSFXMSAIWFD-UHFFFAOYSA-N 478.509 1.834 0 40 JDAB CCCCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 24574284 BEZYQDFVTBCKHC-UHFFFAOYSA-N 464.570 1.789 0 40 JDAB COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c(OC)c1 31772994 KBAIUGGVDYUSSK-MRXNPFEDSA-N 475.566 1.465 0 40 JDAB CCCCn1c(N)c(N(CC)C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(=O)[nH]c1=O 32810684 BKIINUIXIHNDOM-UHFFFAOYSA-N 496.494 1.978 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NCC1(N2CCOCC2)CCCCC1 32967412 WSJWKBFGMACXSK-UHFFFAOYSA-N 467.588 1.278 0 40 JDAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)OCO5)c(=O)c3s2)C1 33141208 XKQJIKGIJVNEJP-ZDUSSCGKSA-N 484.538 1.573 0 40 JDAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1 35310634 MGKRPCOUWBXITI-UHFFFAOYSA-N 470.595 1.938 0 40 JDAB C[C@H]1CN(C(=O)[C@H](C)OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1 36403502 FKVJFKLEZVESKB-UIBIWLFHSA-N 482.555 1.178 0 40 JDAB CCN(CC)c1nc2sc(C(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2s1 48310516 IKJMWQAWRFHVJB-UHFFFAOYSA-N 462.557 1.808 0 40 JDAB CCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 72260161 JSHBAVUCPFYJLD-UHFFFAOYSA-N 465.341 1.837 0 40 JDAB O=S(=O)(NC[C@]1(O)CCOc2ccccc21)c1ccc(N2CCCCS2(=O)=O)cc1 77100006 QVJRCKYWXYQPOE-HXUWFJFHSA-N 452.554 1.565 0 40 JDAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 84487288 LLCHTTJGERFTDE-RXVVDRJESA-N 451.589 1.898 0 40 JDAB O=C(NCCN1CCOCC1)C1CCN(C(=O)[C@@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1 199404722 MPTNWHIKTXBVHR-HSZRJFAPSA-N 498.555 1.098 0 40 JDAB COC(=O)c1ccc(CS(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224319147 AGKGXOMKDJKEKV-UHFFFAOYSA-N 482.580 1.756 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)CCCC(=O)O)CC2)OC[C@@H]1n1cc(Br)c(O)nc1=O 257260162 LBODPHOUUIBMBL-UGSOOPFHSA-N 488.335 1.040 0 40 JDAB Cn1cnc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(O)nc3=O)CO4)ccc21 257286577 PMBWWEWEWYXCFR-XMSQKQJNSA-N 471.489 1.362 0 40 JDAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCN)cc3)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O 257324754 WQANFLXUNVSPJN-AVRDEDQJSA-N 492.960 1.327 0 40 JDAB CS(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1 260752443 YKBKWPZQJTYAJI-RXVVDRJESA-N 457.552 1.769 0 40 JDAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1cccnc1 2192458 SEFBCGSXMBKAHO-GOSISDBHSA-N 465.775 1.714 0 40 JDAB Cc1n[nH]c(C)c1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 3347376 HGBNPSOCNZQYQW-UHFFFAOYSA-N 478.556 1.828 0 40 JDAB Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1C(F)(F)F 9126435 DLRLKLXJWNHMNE-UHFFFAOYSA-N 464.495 1.916 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9317001 KPZZHNGDVHDUTQ-NDXORKPFSA-N 494.548 1.594 0 40 JDAB biogenic CC(=O)N1CCN(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 9462792 BFHKMAZYDYREAJ-UHFFFAOYSA-N 464.588 1.661 0 40 JDAB COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9577887 UAKJQFLSIVQCTG-HXUWFJFHSA-N 479.530 1.312 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O 9666497 DABXAZZURPFPDN-UHFFFAOYSA-N 487.534 1.729 0 40 JDAB CNS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 9703938 GRPIUUPFEVVLJH-GJZGRUSLSA-N 467.569 1.645 0 40 JDAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(NC(C)=O)ccc21 9809189 GLKXLFXFBNIGNE-LNVKXUELSA-N 490.563 1.826 0 40 JDAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)C1=O 9963769 INIRTKFGGVWXNJ-JOCHJYFZSA-N 492.529 1.880 0 40 JDAB CC(=O)OC[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 10040397 ZYQZCOGCBDIUDK-IFPLKCGESA-N 475.450 1.697 0 40 JDAB biogenic O=C(c1ccco1)N1CCN(C(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)CC1 12003507 VGYCHZBRQGFJJR-UHFFFAOYSA-N 451.888 1.598 0 40 JDAB CNS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 12678247 ASDSSZRJECWWGT-IBGZPJMESA-N 473.551 1.850 0 40 JDAB Cc1sc2ncnc(N3CCC(C(=O)O[C@@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)c2c1C 12757168 KBWJFADQXQQULN-BBRMVZONSA-N 480.612 1.760 0 40 JDAB COc1cccc(NC(=O)CN(C)C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 12785368 HTLJVYKSMLYBAN-UHFFFAOYSA-N 478.546 1.238 0 40 JDAB NC(=O)NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3 12863197 JTCYIVBTVOVFMA-LBPRGKRZSA-N 462.528 1.187 0 40 JDAB CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12884352 IBLMLZKEWYPTNF-KRWDZBQOSA-N 477.521 1.582 0 40 JDAB O=C1C(=O)N(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1Cc1cccs1 13163904 IVOVSGZHHYGZCZ-UHFFFAOYSA-N 480.543 1.532 0 40 JDAB COC(=O)CCN(C(=O)CCc1c(C)c2ccc(OC)c(OC)c2oc1=O)[C@@H]1CCS(=O)(=O)C1 13691325 CXMRCYWJUZJNKR-OAHLLOKOSA-N 495.550 1.630 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cnn3c(=O)[nH]2)cc1 15084650 MQXYLCPLWQCQMM-UHFFFAOYSA-N 456.509 1.463 0 40 JDAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969894 NAMMSLZIEDUSTO-BKJGLDIHSA-N 466.925 1.487 0 40 JDAB biogenic COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 19353158 OLOBQTHSRCDJCR-QGZVFWFLSA-N 457.414 1.086 0 40 JDAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(CC(=O)NC4CC4)CC3)cc2)C1 22791288 CRGBELRKYUMTIG-RTBURBONSA-N 491.658 1.188 0 40 JDAB CCc1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)nc2s1 23763417 CYHWZBOISJTGQG-UHFFFAOYSA-N 491.595 1.381 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 26177083 ADIHEIADDIGQIW-UHFFFAOYSA-N 479.624 1.799 0 40 JDAB COc1ccc(NC(=O)CN2CCN(Cc3cscn3)CC2)cc1S(=O)(=O)N(C)C 48324906 LHLHWZBXGSURNB-UHFFFAOYSA-N 453.590 1.158 0 40 JDAB CCc1ccc([C@H]2NC(=O)NC(CN3CCC(C(N)=O)(N4CCCCC4)CC3)=C2C(=O)OC)cc1 57415181 JRZYICUGGKKURK-JOCHJYFZSA-N 483.613 1.836 0 40 JDAB COc1ccc(CC(=O)N(C)[C@H](C(N)=O)c2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1 62637538 ACFRKPFDNKYHCL-NRFANRHFSA-N 479.530 1.083 0 40 JDAB Cc1ccc([C@@H](CNC(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)N2CCOCC2)o1 65564994 XFUYSCHFPYTIFX-MRXNPFEDSA-N 479.584 1.987 0 40 JDAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)cc1 70036394 QRJVSLDCLPBSPD-YADHBBJMSA-N 491.635 1.893 0 40 JDAB COCCn1nc([C@@H]2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2)n(C2CC2)c1=O 77150733 XVPSAWDVGPQLMI-QZTJIDSGSA-N 453.543 1.785 0 40 JDAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc3cccc4c3n(c2=O)CC4)o1 96221296 PJGYPMJXOHAFIG-GOSISDBHSA-N 466.490 1.744 0 40 JDAB biogenic COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2CC3=C[C@H]4C[C@@H](C(=O)O)[C@@]3(O4)C2=O)cc1 105608995 VVFJANWTFGRUSZ-UPUUWEMXSA-N 489.488 1.780 0 40 JDAB Cc1c([C@@H]2C[C@@H](C(=O)Nc3cc(Br)ccc3O)N(C)S(=O)(=O)N2)cnn1C 208531324 IMLPXYIYCZEASV-JSGCOSHPSA-N 458.338 1.415 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2C(=O)C(Cl)(Cl)Cl)c1 575425977 JVWPRMXZOSNIME-VXNVDRBHSA-N 499.177 1.669 0 40 JDAB O=C1CNC(=O)C2(CC=CC[C@H]3COCC[C@@H]3N1)CCN(C(=O)c1n[nH]c3c1CCC3)CC2 2037818640 BDIHDQJZFOFCAH-WMZOPIPTSA-N 455.559 1.108 0 40 JDAB CCN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3445452 TUXXVOWCIOWXJC-UHFFFAOYSA-N 478.538 1.288 0 40 JDAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC[C@H]1CCCO1 4001744 OGPIMSVTSRBKNO-QGZVFWFLSA-N 476.507 1.711 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCCN1C(=O)c2ccccc2C1=O 8879711 BYDKYCFAHJVUNA-UHFFFAOYSA-N 458.492 1.469 0 40 JDAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8897697 HFDQMBINNLHKTF-IBGZPJMESA-N 493.607 1.291 0 40 JDAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 9576624 JDDGUVYMWBOFIW-SFHVURJKSA-N 451.932 1.510 0 40 JDAB COc1cc(-n2c(=O)c3ccccc3n(CC(=O)NC[C@H]3CCCO3)c2=O)cc(OC)c1OC 9616013 NXNVCAZIXKWNGY-MRXNPFEDSA-N 469.494 1.473 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1 10232249 OZJBNEQKLOFYSS-GOSISDBHSA-N 466.410 1.923 0 40 JDAB CCCn1c(=O)n(C)c(=O)c2c(S[C@@H](C)C(=O)NC[C@@H]3CCCO3)nc(CC(C)C)nc21 10525209 BBKVWRPBCOIASZ-GJZGRUSLSA-N 463.604 1.875 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1 12687549 NPQILOKKIDBVIB-UHFFFAOYSA-N 477.539 1.949 0 40 JDAB CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2cccc(C(=O)OC)c2)n1 12711896 MQLUXNUCNWVOJA-UHFFFAOYSA-N 462.513 1.742 0 40 JDAB O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12758695 KEEAHBJDTQSVAI-QFIPXVFZSA-N 466.567 1.479 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1 12881438 PJSGXAIFFXEKAQ-UHFFFAOYSA-N 470.507 1.571 0 40 JDAB CC(C)N(C(=O)COC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(C)C 13039700 FQXNGEGWFMLYNB-UHFFFAOYSA-N 452.577 1.945 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1OC 13693406 CNTQYAOKUUZKFJ-UHFFFAOYSA-N 482.580 1.927 0 40 JDAB NS(=O)(=O)c1ccc(-c2ccc(/C=c3\sc4nc(=O)c(-c5ccccc5)nn4c3=O)o2)cc1 16734600 UWICGVZTTPKBGB-PDGQHHTCSA-N 478.511 1.633 0 40 JDAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccc(F)cc2)c1 16960622 VGMWKJIWRQCAKG-UHFFFAOYSA-N 496.524 1.791 0 40 JDAB O=C([C@@H]1CN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2O1)N1CCOCC1 16964586 FZZZMBZOTCTBQU-SBUREZEXSA-N 493.516 1.464 0 40 JDAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1 19821110 ADUSVNRNRUJOGW-UHFFFAOYSA-N 458.540 1.901 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20031474 DEVAZTFNIKIZAP-OAHLLOKOSA-N 469.585 1.319 0 40 JDAB Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)c1 20101157 HGKRLCVUWFVURM-QHCPKHFHSA-N 463.582 1.468 0 40 JDAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1 21589091 IFXVRMCHVGOLKI-UHFFFAOYSA-N 488.566 1.744 0 40 JDAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 23866434 ISIGBGIPPAJPQR-GOSISDBHSA-N 455.492 1.198 0 40 JDAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 24775838 IUNWZNPRGLGPAO-UHFFFAOYSA-N 457.464 1.855 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC1CCN(C(=O)C2CC2)CC1 32908696 DFSONYGGFSTMJR-IBGZPJMESA-N 453.630 1.912 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(N)=O)c(OC)c3)C2=O)o1 33661715 RPVMOVRHIKTDPF-MLPAPPSSSA-N 459.411 1.040 0 40 JDAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21 36359310 MIZWBPASCCTTKR-OAQYLSRUSA-N 457.508 1.858 0 40 JDAB OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 36520283 OBWASQILIWPZMG-VUOLKEHKSA-N 450.915 1.613 0 40 JDAB CS(=O)(=O)NCCCN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 40158327 LXESADSYOXNJDB-UHFFFAOYSA-N 474.830 1.348 0 40 JDAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CCC(=O)CC2)CC1 67336998 KWAVGMIZPQCDIT-UHFFFAOYSA-N 489.598 1.618 0 40 JDAB CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(Br)ccc43)CC2)CC1 71281880 ZJLRIWNJTHOVLY-UHFFFAOYSA-N 462.392 1.322 0 40 JDAB CN(C)C(=O)N1CCN(C)[C@H](c2nnc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cn23)C1 96156783 PICDBIINZIJGNF-NRFANRHFSA-N 476.585 1.662 0 40 JDAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C)CC1 223994059 TYTCAGDKUGISEB-NRFANRHFSA-N 494.639 1.502 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 224209642 WHLQHKFSDXAGIJ-UHFFFAOYSA-N 473.548 1.037 0 40 JDAB Cc1cc2cc(OCC(=O)N3CCC4(CC3)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO4)ccc2n1C 257239017 HNNYZWVJFKYNJT-UNMCSNQZSA-N 479.599 1.316 0 40 JDAB Cc1cccc(S(=O)(=O)N[C@@H]2CCOC[C@]23CC(C(=O)NCCc2ccccc2)=NO3)c1 306137360 QUDYEMCWBMFFOK-FYYLOGMGSA-N 457.552 1.936 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCCCO)cc2)cc1OC 409193834 FRRAYOIPLKGDHS-UHFFFAOYSA-N 452.529 1.102 0 40 JDAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504280059 SDSRPISTNZQPIO-BPJRARJCSA-N 476.489 1.054 0 40 JDAB biogenic COC(=O)C[C@H](c1oc(CN2CCN(C=O)CC2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O 524730438 JBTVCUFIFDMUCK-SFHVURJKSA-N 497.504 1.165 0 40 JDAB biogenic C[C@H](O)[C@]1(O)O[C@@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(C=C(O)[C@]4(C)[C@@H]1[C@H]23)C(C)(C)OC(=O)C5 1772591195 LCGUQPGESQHACB-VJHRJZFUSA-N 462.495 1.384 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(Cl)ccc1OCCNC(C)C)C(=O)O 2037879618 HKWRTJFELDKYSE-AXHNFQJDSA-N 484.981 1.306 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(=O)OC)[C@H]1c1cccs1 1830429 WNOQGTSKSMYECB-SUIFULHWSA-N 460.558 1.283 0 40 JDAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@@]12C(=O)Nc1ccc(Br)cc12 2433891 FZWWVEYITRWSRU-HXUWFJFHSA-N 481.299 1.866 0 40 JDAB CCn1cc(Cn2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)cn2)cn1 2733653 POVJWZIDWIMUJD-KRWDZBQOSA-N 460.564 1.229 0 40 JDAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NCCN1C(=O)CSC1=O 9120928 IHPSGRQSJXDOKT-UHFFFAOYSA-N 494.558 1.937 0 40 JDAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nnc12 9127871 MQGFPCQRJNGHDX-UHFFFAOYSA-N 472.552 1.832 0 40 JDAB COc1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1 9155100 YGEBQJBDNUGONS-UHFFFAOYSA-N 472.523 1.512 0 40 JDAB CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1 9491439 CVPWBULRVPILLE-INIZCTEOSA-N 462.538 1.564 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCOc2ccccc21 9495437 QDWCPGNLMOITJR-HXUWFJFHSA-N 457.552 1.940 0 40 JDAB O=C(CCn1nc(-c2cccs2)oc1=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 9669800 TVQQQFJMAWABEY-UHFFFAOYSA-N 492.579 1.433 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 9829581 NLGCNBDOEZBNPB-JOCHJYFZSA-N 487.576 1.237 0 40 JDAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 9875747 QIWLLMBVMFYSIM-AOMKIAJQSA-N 477.489 1.952 0 40 JDAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C(=O)N1CCCC1 10070717 BAVWGXXFHPVMDB-MRXNPFEDSA-N 466.556 1.803 0 40 JDAB COc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1 10530579 JTTFBNWTEGOXMD-UHFFFAOYSA-N 454.526 1.502 0 40 JDAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 12532697 JRJLYUFAYHUJHJ-RDJZCZTQSA-N 496.925 1.417 0 40 JDAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13117676 XLACUZNSSPRVFA-KRWDZBQOSA-N 457.552 1.742 0 40 JDAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)cc1OC 13134830 KKUYKVFLBYUHIM-LLVKDONJSA-N 478.556 1.443 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 15718069 FDWKKGICUSAVTF-UHFFFAOYSA-N 463.581 1.924 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15959759 MIOWLQZLZJKGOI-ORXIYGKASA-N 463.490 1.334 0 40 JDAB Cc1ccc(CN2C[C@H](C(=O)OCC(=O)NC(=O)[C@H]3COc4ccccc4O3)CC2=O)cc1 16045787 SZWSWVJLDUXSBA-YLJYHZDGSA-N 452.463 1.370 0 40 JDAB COc1ccc(-c2cc(C)nc(SC(C(=O)N3CCOCC3)C(=O)N3CCOCC3)n2)cc1 16283734 IMUGJILMZJWILZ-UHFFFAOYSA-N 472.567 1.639 0 40 JDAB O=C(CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(F)cc1 22797348 QAORVTOVYLRTMM-NRFANRHFSA-N 480.606 1.340 0 40 JDAB COc1ccc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1OC 25107813 MLZIFJLNQNNIPT-GOSISDBHSA-N 487.626 1.942 0 40 JDAB biogenic CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30947501 YCBBZHVTGPSKNR-IBGZPJMESA-N 499.998 1.707 0 40 JDAB CN(C)C(=O)CN1CCN(C(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)CC1 35306525 IZSCKKBNBDCKGJ-UHFFFAOYSA-N 485.566 1.387 0 40 JDAB NC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 36437905 CWUVPGBEFZIJFA-UHFFFAOYSA-N 460.940 1.585 0 40 JDAB Cc1cc(NC(=O)CN2CCN(C(=O)c3c[nH]nc3-c3ccc4c(c3)OCCO4)CC2)no1 37115779 BDENCXILOMPKRL-UHFFFAOYSA-N 452.471 1.541 0 40 JDAB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)NC1=S 39556488 HUIAFOQUFKJPND-NVNXTCNLSA-N 463.357 1.950 0 40 JDAB COC(=O)CCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 57986598 IAKBYJVGFCSKSA-UHFFFAOYSA-N 462.524 1.670 0 40 JDAB CN(CC(=O)N1CCCC1)c1nc(N(C)CC(=O)N2CCCC2)c2cnn(C(C)(C)C)c2n1 58218057 WZONNLAZEWRQIV-UHFFFAOYSA-N 456.595 1.699 0 40 JDAB COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]3[C@H]12 79479283 ZNLYGRBFYCVFNC-JKIFEVAISA-N 452.444 1.871 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](Sc2nc3ccccc3[nH]2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 102910399 YXDJJRKNHFVUPP-OMQSBVIBSA-N 480.495 1.738 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 105379248 NUECCNYFQWXVIR-SUCPGFJNSA-N 453.926 1.992 0 40 JDAB biogenic COC(=O)CCOC(=O)[C@H](Cc1ccc(OCC(=O)OC)cc1)NC(=O)COCc1ccccc1 113546936 KRNASVQRRURZJN-NRFANRHFSA-N 487.505 1.589 0 40 JDAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 223017678 BQYLTCROEFITRV-UHFFFAOYSA-N 455.558 1.804 0 40 JDAB CC(=O)N1CCc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 224342554 IIONEZWTAYEAFL-UHFFFAOYSA-N 493.607 1.737 0 40 JDAB CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)ccc21 225832488 WNUFKPLCJDGOPR-UHFFFAOYSA-N 463.581 1.987 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=c3\sc4ncnn4c3=O)cc2OC)cc1 256055295 AZPZZYBWXNELMR-ODLFYWEKSA-N 480.502 1.902 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cc(C)nc5ncnn45)CC3)C2)cc1 512265637 IECVUWQJPGUQKC-LJQANCHMSA-N 483.598 1.491 0 40 JDAB CCN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](C=CCOc3ccccc3C1)C2 958317879 WENKLHMJNMAVBC-VXKWHMMOSA-N 468.598 1.613 0 40 JDAB COc1ccc(CNC(=O)CN(C[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 4388692 UPKJQTGLLWJNOC-NRFANRHFSA-N 489.594 1.606 0 40 JDAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 4411606 DORXNFWZPTYMBY-IBGZPJMESA-N 466.535 1.980 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1OC 5663511 BOCJTSCDCPMRBX-IBGZPJMESA-N 456.451 1.092 0 40 JDAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1 8725432 WXGYCJJWQVHYGB-KRWDZBQOSA-N 455.515 1.595 0 40 JDAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2N2CCOCC2)cc1 8894264 FJICPBWFVGOKMO-UHFFFAOYSA-N 483.554 1.154 0 40 JDAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9515479 DZOVZBULAUHCKU-UHFFFAOYSA-N 462.901 1.824 0 40 JDAB O=C(NCCCn1ccnc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 9829371 UTYICVHJAHOQHK-OAQYLSRUSA-N 468.533 1.801 0 40 JDAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)nn1 9974357 UTZYPBAWFSROQQ-RBUKOAKNSA-N 465.418 1.960 0 40 JDAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10232228 QIAKLDWHSHGMGO-MRXNPFEDSA-N 451.355 1.814 0 40 JDAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 12846536 IKOHFUMXNQZODL-OAHLLOKOSA-N 494.643 1.818 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 13029691 ZFRCEMQXUUZYGI-JOCHJYFZSA-N 457.508 1.357 0 40 JDAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1 13121147 INTUSXXTESTALB-UHFFFAOYSA-N 463.585 1.914 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14068414 ANAIOPBVFQIZTI-NRFANRHFSA-N 497.683 1.515 0 40 JDAB CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c2ccccc2O1 14236434 LIICRPVEAWBKEL-NBGIEHNGSA-N 462.506 1.700 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)[C@@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)c(=O)[nH]c1=O 14655982 HWLMIANLJVKGOI-GFCCVEGCSA-N 493.948 1.605 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H]([C@@H](C)O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15956863 WDHLJWGPWDLVFW-ROSKJNRBSA-N 455.898 1.650 0 40 JDAB Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)n1 17012877 NGXZDQZFUCTZNL-UHFFFAOYSA-N 450.996 1.701 0 40 JDAB COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 22229272 CPIHKEUDGOFNOK-UHFFFAOYSA-N 481.958 1.667 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1)N1CCOCC1 22932200 OGDMGCMOAGPUFU-LJQANCHMSA-N 471.627 1.479 0 40 JDAB O=c1ccc(-c2ccccc2)nn1CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23141271 BUNBKCHWLXSBQE-UHFFFAOYSA-N 482.562 1.688 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 31809345 PFDJFIFLGRFNDF-SNVBAGLBSA-N 461.327 1.718 0 40 JDAB O=C1N[C@@H]2CS(=O)(=O)[C@@H](CCCCC(=O)N3CCN(Cc4cccc5ccccc45)CC3)[C@H]2N1 35271312 DOBGQYRFEJDNNU-GPXNEJASSA-N 484.622 1.891 0 40 JDAB COCc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c(N2CCOCC2)n1 67219814 XXQANZOIXJVBHS-UHFFFAOYSA-N 455.284 1.767 0 40 JDAB O=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@@H]1C(=O)OCCc1ccccn1)[C@@H](C(=O)O)[C@H]2C(=O)OCCc1ccccn1 100961357 FMMVGFZISSYBQW-ZCPXKWAGSA-N 494.500 1.798 0 40 JDAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCOC)cc2)cc1 222744185 WUGJMNJUYIRVBW-UHFFFAOYSA-N 450.513 1.734 0 40 JDAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]2O)CC1 257245933 IRSYQFFGAQLXNW-WXFUMESZSA-N 458.603 1.337 0 40 JDAB CCOC(=O)N1CCC(N2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)c(C)c3)C2)CC1 585283115 PUVHIVGFDHIFBO-RUZDIDTESA-N 477.602 1.825 0 40 JDAB CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CCC(=O)N(C)CC(=O)N1 643579457 ZZQFMHQUOHXTGT-RBUKOAKNSA-N 458.559 1.083 0 40 JDAB CN1C(=O)/C(=c2\sc3n(c2=O)CN(c2cccc(Br)c2)CN=3)c2ccccc21 2340341 FWOIWHILZOLKRT-MSUUIHNZSA-N 455.337 1.903 0 40 JDAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 3450328 KEOQQOHUSFKAAC-WLRWDXFRSA-N 482.898 1.125 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc(-n2cnnn2)c1 9376939 KZNJHFYYTNSGNM-UHFFFAOYSA-N 472.527 1.863 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCCC3)o2)cc1 9518665 HSBWFNFKXGQDII-UHFFFAOYSA-N 481.600 1.745 0 40 JDAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NC[C@H]1CCCO1 9578733 HJCDTLZGVVQSTF-MRXNPFEDSA-N 458.519 1.623 0 40 JDAB C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OCO2 9787437 SHCSDUVLLFRWLR-ZDUSSCGKSA-N 459.480 1.804 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)CC2)cc1 10287956 OKUWWBPEWBDCQN-UHFFFAOYSA-N 486.015 1.948 0 40 JDAB CS(=O)(=O)Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 11004607 OOADWFJLGIOLHO-UHFFFAOYSA-N 454.545 1.907 0 40 JDAB O=C(CSc1nnc2[nH]c3ccccc3n12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12545781 RPKUHODINAXFNS-IBGZPJMESA-N 478.534 1.814 0 40 JDAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12694509 PNHGWGXYXBSSAE-UHFFFAOYSA-N 476.536 1.462 0 40 JDAB C[C@@H](NC(=O)Cn1c(=O)c(N2CCOCC2)nc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCO2 12727781 ZWSXSPFTXISIBD-OAHLLOKOSA-N 494.504 1.610 0 40 JDAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12789824 PDDYAHNLEVVGNE-VWNXMTODSA-N 465.550 1.881 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]c1=O 12861971 JDHQLMHUTRRRDK-UHFFFAOYSA-N 483.566 1.368 0 40 JDAB O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 22804589 LFNFGEMOHZHCFP-UHFFFAOYSA-N 471.489 1.501 0 40 JDAB Cc1c(NC(=O)CCSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(=O)n(-c2ccccc2)n1C 22988670 WZMGXVULGIYKGP-HNNXBMFYSA-N 491.595 1.966 0 40 JDAB CCN(C(=O)COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 23483731 SYEZAAAXBWVPEA-IEBWSBKVSA-N 486.612 1.117 0 40 JDAB CC(C)CN(C(=O)CN1CCN(C(=O)c2cccs2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24668987 HXULICWUTVXSPN-UHFFFAOYSA-N 490.630 1.283 0 40 JDAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 25514318 UNQLXDACLJQHOM-UHFFFAOYSA-N 474.466 1.791 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1 67870870 NXCRTYARALIGRE-PCCBWWKXSA-N 486.642 1.296 0 40 JDAB biogenic,in-vitro O=C(NCCN1CCOCC1)[C@H]1C[C@]2(CO1)CN(C(=O)c1ccc(F)cc1)c1ccccc12 96143972 WURAKAULSFSEHZ-RCZVLFRGSA-N 453.514 1.961 0 40 JDAB CC1(C)OC[C@]23[C@H](C[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)O1 118939826 ALLLSYCOTDNEKE-NTXMXTBCSA-N 478.582 1.432 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(C)ccc2C)CC1=O 139010016 ZEPPXEAMZBBKLK-MRXNPFEDSA-N 469.494 1.996 0 40 JDAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223185701 VVUFKRSTILEXNC-JOCHJYFZSA-N 493.601 1.810 0 40 JDAB COc1ccc(CCC(=O)O)cc1CN1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(O)nc1=O)CO2 257236327 HBPRUAHJUZUUDQ-RDPSFJRHSA-N 487.553 1.722 0 40 JDAB COC(=O)c1cc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc(C(=O)OC)c1 408609709 QDSSMCMFEFCOSI-UHFFFAOYSA-N 464.452 1.393 0 40 JDAB O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2132809 BUAUQSRAMCNOPK-RQUKQETFSA-N 479.279 1.401 0 40 JDAB C=Cc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 5049639 RHBNHRBVKKWCEO-LXHROKJGSA-N 450.440 1.792 0 40 JDAB CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C)C(=O)O 5461708 GYNVPWWPWDILSW-JHJVBQTASA-N 451.611 1.460 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6904994 BABWTMFIEKUXMY-GOSISDBHSA-N 469.523 1.681 0 40 JDAB O=C(CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O)Nc1ccc2c(c1)OCCO2 9419754 KVIVZBVQZBRMKX-UHFFFAOYSA-N 450.495 1.983 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9450960 IXLZJLIBAGZLKY-UHFFFAOYSA-N 483.637 1.988 0 40 JDAB O=C(COC(=O)C[C@H]1Oc2ccccc2NC1=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9882118 KNKGRFKSOSLBJJ-OAHLLOKOSA-N 475.255 1.890 0 40 JDAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(-c5ccc(S(N)(=O)=O)cc5)c(C)cn34)n(C)c2=O)c1 10233459 LBZHKODMENLQJQ-UHFFFAOYSA-N 492.561 1.760 0 40 JDAB CC(=O)NCC(=O)NN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 12469591 YFZNYAPFGFTUMR-KRWDZBQOSA-N 473.942 1.838 0 40 JDAB COc1cc([C@@H](C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)ccc1O 12703192 MGTNXKNIGRDRMY-QFIPXVFZSA-N 498.540 1.577 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)oc3=O)CC2)cc1 12791235 FAHRYLGEUDWLCX-UHFFFAOYSA-N 476.486 1.184 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1 12803405 MPMGRMRMWGHQLQ-CYBMUJFWSA-N 452.558 1.189 0 40 JDAB CC(C)CN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12869575 ZQVIGKUOUNEIGJ-HJPURHCSSA-N 471.583 1.610 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 13041771 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VNMBPEMHKWQMTD-UHFFFAOYSA-N 494.687 1.721 0 40 JDAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1 36358615 SFKFWWHNNYRRTM-OXJNMPFZSA-N 462.572 1.693 0 40 JDAB Cc1csc(CC(=O)N2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)n1 36385412 PLTULDBOFXBSBS-UHFFFAOYSA-N 491.639 1.561 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 57415859 NTXUBWNETZFMNK-NRFANRHFSA-N 466.542 1.869 0 40 JDAB COCCn1nc([C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)C2)n(C2CC2)c1=O 77150736 XVPSAWDVGPQLMI-MSOLQXFVSA-N 453.543 1.785 0 40 JDAB O=C(CC[C@@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 96222174 ZAWGEMFWTODYBJ-HBFSDRIKSA-N 466.513 1.876 0 40 JDAB biogenic COc1ccc(C(=O)NCCSc2ncn[nH]2)cc1S(=O)(=O)NCCc1ccccc1 222928886 KNAXAZJRZRHEDM-UHFFFAOYSA-N 461.569 1.856 0 40 JDAB C[C@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)C(=O)N1CCOCC1 408601353 FVOYMKHVPUVVBD-SFHVURJKSA-N 477.558 1.963 0 40 JDAB COc1cc(CN(C)C[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCOCC1 585274576 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12972492 XTBNVUSOIFHLPN-OLZOCXBDSA-N 453.542 1.444 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1 13130441 COTSRJBBXAIXGG-UHFFFAOYSA-N 452.554 1.983 0 40 JDAB COC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1 13689806 YQGPWCLVDFLPLV-LBPRGKRZSA-N 468.509 1.595 0 40 JDAB CCCCn1c(N)c(N(C)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O 14656386 IQLLQQDMAOXPFE-UHFFFAOYSA-N 463.560 1.370 0 40 JDAB COC(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)OC)c1 15589745 LZOYRMQILNFQDA-UHFFFAOYSA-N 462.480 1.533 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1 16047230 IWGQCJMJULZCNE-VQIMIIECSA-N 460.556 1.303 0 40 JDAB Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2c(F)cccc2Cl)CC1 20664877 AGKSCGGKAGCGBE-UHFFFAOYSA-N 473.940 1.595 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCOCC1 22069729 SXAJDKXORICTFG-UHFFFAOYSA-N 489.594 1.478 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 22779705 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408658314 QVBOUMQAJDOBQW-INIZCTEOSA-N 469.494 1.996 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575426573 WJOKAKZTKFSUEI-GJZGRUSLSA-N 461.901 1.097 0 40 JDAB COc1cc(CN(C)C[C@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCOCC1 585274453 XJJLZTGKARQAKZ-RUZDIDTESA-N 471.602 1.660 0 40 JDAB CC(=O)N1CCN(C(=O)c2cnc(C)cn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913165 IIIICDYGPVSFMK-DNVJHFABSA-N 480.606 1.039 0 40 JDAB C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)C1 922314 LCCOYULLCBEDRE-INIZCTEOSA-N 479.628 1.854 0 40 JDAB Cn1c(N)c(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)c(=O)n(C)c1=O 3249272 BDNNZHRIQYLZGM-UHFFFAOYSA-N 457.870 1.938 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 3517673 XIGUXLAJMXWDNM-JOCHJYFZSA-N 477.542 1.900 0 40 JDAB COc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1OC 3585748 HITQRECZNSADAM-UHFFFAOYSA-N 452.511 1.509 0 40 JDAB O=C(COc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12 4147830 ZOOKYDOCDMFVSG-JFJDKTSWSA-N 489.492 1.554 0 40 JDAB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@H](Sc2ccccn2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1COC(C)=O 5225138 YNJGUOWSHMZCGU-QQXMDYFESA-N 455.485 1.504 0 40 JDAB biogenic CCOCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8452819 MOGHVMSPSRLAAX-OAQYLSRUSA-N 495.623 1.293 0 40 JDAB CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789378 FRPIPAYRUDMHAV-CMWRCEBFSA-N 470.526 1.568 0 40 JDAB biogenic CCN(c1ccc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1)S(C)(=O)=O 8965581 XDZVSANDXZUPGX-JOCHJYFZSA-N 457.508 1.885 0 40 JDAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1=O 9834924 UAKXBUDYLHNMTB-QHCPKHFHSA-N 486.550 1.068 0 40 JDAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1 9883206 QWKARGYWRWBEPC-UHFFFAOYSA-N 487.560 1.991 0 40 JDAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)CC2)cc1C(N)=O 9956465 GESPLTHQEVXMDR-UHFFFAOYSA-N 498.569 1.152 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)CC1 12600049 ZDFFTQTYUQMPTB-OAHLLOKOSA-N 452.558 1.491 0 40 JDAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc21 12678601 RVVPZAOTJNIGLK-UHFFFAOYSA-N 472.523 1.291 0 40 JDAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 13121251 VESYCDRRQUSVKO-OAHLLOKOSA-N 496.592 1.835 0 40 JDAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 13126429 NVYAVXPIRJJVPS-DEOSSOPVSA-N 461.478 1.501 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1 13163848 ADFAJQBHWGNEMA-UHFFFAOYSA-N 480.612 1.312 0 40 JDAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 13501530 SJYOGGNYGRMFMX-QFIPXVFZSA-N 458.515 1.485 0 40 JDAB CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503094 BELKTYJNPQGJOU-UHFFFAOYSA-N 479.530 1.776 0 40 JDAB Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 13625173 VCOKITZPGJJKOP-QZTJIDSGSA-N 459.520 1.933 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 14240623 GFWGAYFGDBRGOV-UHFFFAOYSA-N 496.611 1.613 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1 15940551 IHKABVRCRPUDCX-INIZCTEOSA-N 461.540 1.856 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1 16050268 LYZJVSVIYDTHIK-UHFFFAOYSA-N 469.519 1.526 0 40 JDAB COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1OC 20727674 YTGOJILXZIODJS-UHFFFAOYSA-N 450.495 1.786 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3cc(OC)cc(OC)c3)CC2)cc1 22732948 YBIMFNQOTQHNKY-UHFFFAOYSA-N 463.556 1.449 0 40 JDAB C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCN(CC(=O)NC2CC2)CC1 22931290 DGXOKGNOXAARCZ-ZDUSSCGKSA-N 453.465 1.275 0 40 JDAB Cc1ccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 23596747 HDGJFASEZWDWLL-LJQANCHMSA-N 479.624 1.881 0 40 JDAB O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 32707878 WYWWGKJAZAAVFN-UHFFFAOYSA-N 460.541 1.618 0 40 JDAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939897 PDUZQRJSVCSRKJ-ILUXAOCDSA-N 472.542 1.556 0 40 JDAB O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nc(N3CCSCC3)nc(N3CCSCC3)n2)C1 100211572 GVHJEPXIVNDBHV-IRXDYDNUSA-N 471.656 1.763 0 40 JDAB COc1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)c1 101409323 YVAISEJIQGBIRF-RYRKJORJSA-N 454.460 1.887 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 103515526 KEECINBCUAKNDE-CPXLJBANSA-N 455.898 1.440 0 40 JDAB Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)NCCn1nc(-c3ccco3)n(C3CC3)c1=O)CS2 211075657 ZBAWFSWYDPCKNI-HNNXBMFYSA-N 456.528 1.667 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223850136 MDVJUHCZENZARI-UHFFFAOYSA-N 499.611 1.994 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 252694487 LIGPOFQPSUGLLW-WJQMWINMSA-N 471.595 1.799 0 40 JDAB biogenic CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 408625228 RMIJOKAHDXTUPJ-UHFFFAOYSA-N 453.561 1.931 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1 408651796 DZICJJYEJBMTHH-CQSZACIVSA-N 472.885 1.974 0 40 JDAB COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 9509996 CPEYSWMCBVVXML-CZUORRHYSA-N 493.563 1.477 0 40 JDAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccc2c(c1)OCO2 9519775 UERMBFXTCCOVGU-UHFFFAOYSA-N 499.545 1.319 0 40 JDAB COc1ccc(NC(=O)CN(C)CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 9666319 AZOIYBRKYMHYRT-LJQANCHMSA-N 451.589 1.914 0 40 JDAB COc1ccc(C(=O)N2CCNC(=O)C2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9670726 JGASNIFYFFMDTD-UHFFFAOYSA-N 468.329 1.831 0 40 JDAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(C)c1=O 9955744 IDSBRAHJVKTFRA-CQSZACIVSA-N 473.917 1.612 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2ccc(F)cc2)cc1OC 10284078 IUAFTLITZOVOQW-UHFFFAOYSA-N 465.503 1.339 0 40 JDAB COc1ccc(OC)c(CCNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 11997707 GROTVJYVCRLMST-UHFFFAOYSA-N 468.553 1.600 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2cccc(Br)c2)c1=O 12727244 CBYIGCSJOVGVKY-UHFFFAOYSA-N 466.336 1.240 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C 12924042 GVKXQLYTIQGVIJ-NDENLUEZSA-N 484.538 1.720 0 40 JDAB Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)s1 13038544 CUSBKQJVALAPHS-UHFFFAOYSA-N 479.580 1.481 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)/C=C/c2ccc(C)o2)c(N)n(Cc2ccccc2)c1=O 13057757 WUPVQASAKATQSE-ZHACJKMWSA-N 481.461 1.154 0 40 JDAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1 13672325 MXXBIFZDPYEOAT-INIZCTEOSA-N 464.540 1.922 0 40 JDAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)N[C@](C)(c3ccc(F)c(F)c3)C1=O)C2=O 14702898 HNDNRLAVZGCJHU-NDXSHZLMSA-N 463.441 1.264 0 40 JDAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 16012503 JHQOTBFVEWXQPS-XQNUDUSMSA-N 458.946 1.967 0 40 JDAB NS(=O)(=O)c1cc2c(cc1Cl)N=CN(S(=O)(=O)c1ccc(F)cc1)S2(=O)=O 16401960 AEZKOXQATRFQKK-UHFFFAOYSA-N 453.882 1.180 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1ccc(OC(F)F)cc1 19100191 QMXWTMTWRFSHDL-UHFFFAOYSA-N 497.549 1.915 0 40 JDAB CCOc1ccc([C@@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCOCC2)cc1 19819058 JEOKGWZOKSYASY-JOCHJYFZSA-N 487.578 1.955 0 40 JDAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)[C@@H]1c1ccc(OC)cc1 23184509 CVZBIPJEAKIQFQ-GGAORHGYSA-N 492.642 1.870 0 40 JDAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 23817120 KUZBWSDLWGZFFX-HXUWFJFHSA-N 474.602 1.865 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCCC2)CC1 24962577 QVLSCACPNVFTCS-UHFFFAOYSA-N 478.662 1.267 0 40 JDAB O=C(Cn1c(=O)ncc2c1cnn2[C@@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1 32642350 SVSRTDIVCAQQDW-CYBMUJFWSA-N 455.418 1.610 0 40 JDAB CCc1nn2c(=O)cc(CN(CC)Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)nc2s1 32753377 LJOPUQZXIKDHOX-UHFFFAOYSA-N 456.528 1.989 0 40 JDAB COc1cc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)ccc1OC(F)F 36722601 UELCQXORJNVARN-UHFFFAOYSA-N 483.493 1.689 0 40 JDAB COC(=O)[C@@H](C)C[C@H](C)C(=O)N1CCOCCN(C(=O)[C@@H](C)C[C@@H](C)C(=O)OC)CCOCC1 39988582 INJFOBFBXSSBCT-LWYYNNOASA-N 486.606 1.361 0 40 JDAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 49574116 KIODUFURSGRUCI-UGKGYDQZSA-N 494.573 1.847 0 40 JDAB O=C(CN1CC2(CCOCC2)Oc2ccccc2C1=O)N1CCN(C(=O)c2ccco2)CC1 57763013 HXOSGJXWHITDGZ-UHFFFAOYSA-N 453.495 1.648 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1 95352939 JQWJELHYAHIITD-WOJBJXKFSA-N 452.555 1.727 0 40 JDAB COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NCc1ccccc1 100431505 NCQXYHKCRDLWGY-SDYYUIKVSA-N 479.508 1.878 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 103364975 CTUVMHLHFQUJSO-KZNAEPCWSA-N 462.572 1.159 0 40 JDAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 408591087 IRNJPPIAGVPJRG-INIZCTEOSA-N 466.556 1.755 0 40 JDAB Cc1nc(C)n(CCC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n1 585283733 HAPKZMYXXLBIEW-XMMPIXPASA-N 489.548 1.350 0 40 JDAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccccn1 3376798 OYSQISPKYBYEJU-KRWDZBQOSA-N 451.570 1.612 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(C(F)(F)F)cc1 8752832 FOYKMQZNUYJJOF-BXUZGUMPSA-N 475.445 1.741 0 40 JDAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8894330 XKMJYUQUQZBMOJ-WZONZLPQSA-N 453.520 1.600 0 40 JDAB Cc1cccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nnc2N2CCOCC2)c1 9316323 OSFOXHKSXZEFSG-UHFFFAOYSA-N 499.597 1.790 0 40 JDAB Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1 9421101 AHSULNSTCGYHAU-UHFFFAOYSA-N 455.950 1.850 0 40 JDAB COc1ccc(OC[C@@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 10385811 HCGBVUGVYICLDX-INIZCTEOSA-N 457.531 1.119 0 40 JDAB CCOC(=O)O[C@H](C)OC(=O)[C@H]1N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C 11592814 PFOLLRNADZZWEX-PBCCLZPWSA-N 465.528 1.296 0 40 JDAB O=S(=O)(NCCNS(=O)(=O)c1cccc2nonc12)c1cc(Cl)ccc1Cl 12322422 PSFYBDRMKGPBQN-UHFFFAOYSA-N 451.313 1.786 0 40 JDAB C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N1c2ccccc2NC(=O)C1(C)C 12795732 WDGCLNOBXWWLQT-CQSZACIVSA-N 484.534 1.811 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCOCC3)CC2)cc1 13005138 IVQKEXYGERUOKQ-INIZCTEOSA-N 454.545 1.277 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)COc1ccc(S(=O)(=O)N3CCCC3)cc1C(N)=O)OCO2 13028830 ABVIWZQWONQCDY-UHFFFAOYSA-N 489.506 1.519 0 40 JDAB O=C1N[C@H](CCc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 13101555 CJCMMOLIHLEIQA-LJQANCHMSA-N 478.521 1.782 0 40 JDAB CCCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 13135900 PEMKPCHWBQKHNK-OAHLLOKOSA-N 461.569 1.627 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCC(N)=O 14008800 QELBXNRXMROTPR-MHWRWJLKSA-N 468.466 1.489 0 40 JDAB CCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)cc2C1=O 14244224 FMFLMLNYJQAGLS-GOEBONIOSA-N 464.540 1.664 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 15198723 RSOCLCNRHHELKM-HNNXBMFYSA-N 482.580 1.611 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1OC 15884097 ILUDYADCHJEXRL-UHFFFAOYSA-N 481.538 1.739 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccs1 17063986 QMBLSAMFEDNFDJ-UHFFFAOYSA-N 472.386 1.774 0 40 JDAB COc1ccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 18002858 RBOPAKPJTFOHKU-UHFFFAOYSA-N 462.528 1.419 0 40 JDAB O=S1(=O)C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1 19796936 HWQLRMZJSQFYOO-UGKGYDQZSA-N 478.592 1.172 0 40 JDAB COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)CC1 20802922 JXIUDETUUQHXSO-QHCPKHFHSA-N 493.608 1.790 0 40 JDAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(CCN5CCOCC5)c(C)c(C)n34)n(C)c2=O)c1 22406103 QBDBNTQQIDOXNN-UHFFFAOYSA-N 464.570 1.764 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)C1=O 22779727 LUVFLRQSGWBTTQ-VWLOTQADSA-N 496.543 1.270 0 40 JDAB Cc1cccc(CN2CCN(C(=O)[C@@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)CC2)c1 23788731 BTSDRUNZPBXPNZ-JOCHJYFZSA-N 483.590 1.739 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)cc1 23866264 BHKSMKWJUCFGEW-HSZRJFAPSA-N 470.551 1.894 0 40 JDAB O=C1COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2N1 24257005 PFBMHRRRRDSQCI-UHFFFAOYSA-N 487.943 1.493 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CNc1cccc(S(=O)(=O)N3CCOCC3)c1)OCO2 24977228 DOLJUGQIEADERH-UHFFFAOYSA-N 461.496 1.689 0 40 JDAB O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 25033524 CUQSHWOVKOUTFV-JTSKRJEESA-N 465.535 1.934 0 40 JDAB COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)c1 30972458 HFDCCZLPNGHNSP-QFIPXVFZSA-N 460.437 1.838 0 40 JDAB Cc1cc(=O)nc2sc(N3CCN(C(=O)CCNS(=O)(=O)/C=C/c4ccccc4)CC3)nn12 32909774 HDZJRBLQULEIAK-RIYZIHGNSA-N 488.595 1.088 0 40 JDAB O=C(NCc1ccccn1)c1nnsc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 33435744 RVZHACPBXSHWLE-KGLIPLIRSA-N 451.512 1.676 0 40 JDAB O=C1NC(=S)N=C(O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 34705648 WWEYWPIAJCOTDJ-UHFFFAOYSA-N 454.302 1.441 0 40 JDAB O=C(NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1sc2ccccc2c1Cl 35421809 YOOXLXRHBLPPFN-UHFFFAOYSA-N 464.975 1.288 0 40 JDAB Cn1nc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1C(=O)N1CCN(Cc2ccccn2)CC1 36617940 XNLFHNDUXGJENF-UHFFFAOYSA-N 488.596 1.126 0 40 JDAB CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(OC)cc1 39985401 VWSUTKOKCMSBRN-UHFFFAOYSA-N 475.567 1.779 0 40 JDAB CCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)nc12 65305349 WPMTXWMFEHVNFH-CQSZACIVSA-N 461.544 1.474 0 40 JDAB O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN1CCN(CN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)CC1 100564923 MQVRZXDPYJJZJZ-BDXSIMOUSA-N 481.380 1.554 0 40 JDAB O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 100787000 HUGRUTFDHAQGMM-OHTANWTRSA-N 464.566 1.331 0 40 JDAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NC[C@@H]1CCCO1 101490680 SPZMRXFGXOOHEM-JZXOWHBKSA-N 472.007 1.836 0 40 JDAB CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O)C[C@H]5OC(C)(C)OC[C@]54[C@H]3[C@H](O)C[C@]12C 119232890 YYQHRUMBJYAHKE-RKFVACOSSA-N 468.587 1.511 0 40 JDAB COc1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 224473843 LQCLWBOEXNFDJD-UHFFFAOYSA-N 478.567 1.853 0 40 JDAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1 409137096 UZILBFNAAAVAIY-UHFFFAOYSA-N 475.567 1.887 0 40 JDAB COCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1 3562975 MKADIYALOTXLSJ-UHFFFAOYSA-N 464.935 1.200 0 40 JDAB COC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 5028484 HOAXIMHIEYHJHL-VAMGGRTRSA-N 479.574 1.509 0 40 JDAB Cn1c(CCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6153415 VFQPRFJNNMOODX-UHFFFAOYSA-N 472.523 1.894 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@@H]3c3cccn3C)CC2)cc1 8938450 LWIJXZYAPXHPRY-JOCHJYFZSA-N 458.584 1.898 0 40 JDAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)CC1 9095663 OTWKFNBVCVHEGH-LJQANCHMSA-N 473.599 1.863 0 40 JDAB CCn1c(COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)nc2cc(S(=O)(=O)N(C)C)ccc21 9467096 JDEDOXXMNFKSNH-UZLBHIALSA-N 466.585 1.804 0 40 JDAB CCN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 9492108 VCUQGQGNGGPYOT-GOSISDBHSA-N 457.552 1.481 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 9530844 SWXOBPJBJSWIIG-UHFFFAOYSA-N 450.542 1.250 0 40 JDAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCC1 9691917 RCGVTIWFIXOFMG-UHFFFAOYSA-N 452.529 1.461 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1F)c(=O)n2Cc1ccccc1 9715029 GFPSPTNBHUSCGR-UHFFFAOYSA-N 469.448 1.971 0 40 JDAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9788939 HCOPWCNXBVIRPU-UHFFFAOYSA-N 492.923 1.238 0 40 JDAB CCOc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)cc1 10287995 IXQAYXKSNFGESC-UHFFFAOYSA-N 495.623 1.693 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1 11906400 SXBZVYHIUSPKFN-UHFFFAOYSA-N 481.552 1.399 0 40 JDAB COc1ccccc1COC[C@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12633013 OFEYCNLGROHJHR-LJQANCHMSA-N 478.567 1.350 0 40 JDAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)O[C@@H](C(=O)N1CCOCC1)c1ccccc1 12789145 VYYDIJCAZDKWRV-OAQYLSRUSA-N 471.535 1.649 0 40 JDAB Cc1noc(C)c1COc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 12938256 HWYWDULSMUCURQ-DOTOQJQBSA-N 450.513 1.648 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCC1 13117743 KQVWIOOYCNVOOY-IRXDYDNUSA-N 461.540 1.760 0 40 JDAB CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1C 13148847 IGHPCLNMFFJAGB-UHFFFAOYSA-N 461.540 1.795 0 40 JDAB COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N1CCC[C@@H]1C(=O)N2 13373521 KABHYYPZHZXPIU-LEWJYISDSA-N 464.522 1.486 0 40 JDAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1 13676361 IJCOGYKOUFKCEI-UHFFFAOYSA-N 479.624 1.911 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 14141952 RXSXOYQLHRZBQU-MRXNPFEDSA-N 451.574 1.429 0 40 JDAB NC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)CC1 15386156 QHLISXIOENSZFA-UHFFFAOYSA-N 493.811 1.726 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969843 VQIGJHAAHPGWTC-QSAXNBNMSA-N 460.534 1.478 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20030791 HIEVKUZTWVQOPC-UHFFFAOYSA-N 481.596 1.417 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1OC 20032143 OSOPPGOQSUWKIJ-INIZCTEOSA-N 497.595 1.068 0 40 JDAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)N1CCNC1=O 21601600 UTTXIMHITNXTEG-HNNXBMFYSA-N 457.508 1.531 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 21936968 IOPOGLAIWJQWGU-KUHUBIRLSA-N 494.639 1.842 0 40 JDAB COc1ccc(CNC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 22228286 HTTKZYSDYFBEDJ-UHFFFAOYSA-N 459.568 1.845 0 40 JDAB CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)NC(C)(C)C)nc12 23126207 PWHQFYNUPJWWJQ-UHFFFAOYSA-N 456.547 1.520 0 40 JDAB O=C(Cn1cnc2ccc(F)cc2c1=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 23153126 ITAXMHXOCBXIAO-UHFFFAOYSA-N 461.471 1.300 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 35392977 JAVQJKPIYOIARS-SFHVURJKSA-N 483.637 1.275 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1C(=O)NC1CC1 36386974 VULALBWALZEBSW-UHFFFAOYSA-N 460.531 1.663 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2c(C)noc2C)cc1)C(=O)O 54361210 JCBUJPRDBPFPSE-MRXNPFEDSA-N 499.523 1.638 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 222460175 XBOVJRDUYWQUSZ-QGZVFWFLSA-N 477.583 1.942 0 40 JDAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222901415 JYZZIIHDORFORW-KRWDZBQOSA-N 475.567 1.430 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 224620738 ZOOAPJAKXNORQP-UHFFFAOYSA-N 476.558 1.225 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1OC 408603578 LAQFZTKKKGZRHM-QGZVFWFLSA-N 478.567 1.851 0 40 JDAB Cc1cnc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1 585282862 BEXXVUVLWBHHDM-QHCPKHFHSA-N 474.945 1.978 0 40 JDAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)[C@@H]3[C@H]4CCCC[C@H]43)CC2)CN1 643566607 UJMRNYHNTRDCPE-FXDCAWNPSA-N 456.583 1.895 0 40 JDAB CN(C)CC(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643577746 FQSIIHZQNDELGZ-XZOQPEGZSA-N 475.630 1.498 0 40 JDAB CC(=O)N1CCN(Cc2ccccn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913216 LKWSNFDTWPIYCO-WXFUMESZSA-N 451.608 1.696 0 40 JDAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)c1N 6446480 AEVGIUQLNZYHNI-VQIMIIECSA-N 480.550 1.903 0 40 JDAB CCn1c(CN2C[C@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8778809 GIIIFYLIEBNGGE-JOCHJYFZSA-N 499.593 1.591 0 40 JDAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc1 9126556 SHPNGBDTAVBTMA-MRXNPFEDSA-N 469.610 1.644 0 40 JDAB CCn1cc(C(=O)NCC(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3c(cc21)OCO3 9435583 IEGCMCMNXOMKPT-UHFFFAOYSA-N 481.505 1.856 0 40 JDAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577763 QDJLQIRWXBZAOZ-GOSISDBHSA-N 469.922 1.649 0 40 JDAB Cc1ccc(NC(=O)CCn2nc(-c3cccs3)oc2=O)cc1S(=O)(=O)N1CCOCC1 9641181 SOWPXEZLQUYMGX-UHFFFAOYSA-N 478.552 1.923 0 40 JDAB C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OCO2 9787441 SHCSDUVLLFRWLR-CYBMUJFWSA-N 459.480 1.804 0 40 JDAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccco1 10014491 KBAUIKUWOBJPPU-UHFFFAOYSA-N 463.541 1.827 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(c3nc4ccccc4o3)CC2)c(=O)[nH]c1=O 10214413 YDOGTHQVLAVVJO-UHFFFAOYSA-N 484.557 1.956 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12080713 LGTVOBFCOJUOFZ-GOSISDBHSA-N 467.931 1.128 0 40 JDAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCCC[C@@H]3C(N)=O)C2=O)cc1 14075682 JYNHCJCOXWJKFP-HXUWFJFHSA-N 452.511 1.797 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2Cl)C[C@H](C)O1 16044631 VURLGVXRHADVDC-GJZGRUSLSA-N 457.980 1.880 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1 17171321 FNAHZNAUKQPUOM-UHFFFAOYSA-N 467.588 1.103 0 40 JDAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1C 20009169 PEKNREXLSHZGBJ-NRFANRHFSA-N 461.584 1.342 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 20036041 PBIYDWJXCBMANY-SFHVURJKSA-N 467.931 1.882 0 40 JDAB O=C(NC[C@H]1CCCO1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851583 ZOSSUOJYNXBUNU-KNQAVFIVSA-N 498.555 1.829 0 40 JDAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)Cn3cnc4ccccc43)CC2)s1 23141898 UMXRZWHZVPQLMH-UHFFFAOYSA-N 475.600 1.091 0 40 JDAB CC[C@H](C)NC(=O)CN1CCN(c2cnn(-c3ccccc3C(=O)OC)c(=O)c2Cl)CC1 29532221 PUUWZTUEWNFKGY-HNNXBMFYSA-N 461.950 1.709 0 40 JDAB COc1ccccc1NC(=O)N1CCC(CNC(=O)C2CCN(S(C)(=O)=O)CC2)CC1 44004968 VRNAUQJNBCKKDP-UHFFFAOYSA-N 452.577 1.727 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204816 BWCNZKDDAKBBGQ-FQEVSTJZSA-N 473.549 1.413 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N2CCOCC2)cc1OC 217491327 GFRSXBFMHTYABE-UHFFFAOYSA-N 450.513 1.760 0 40 JDAB Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224207839 HCXHCAZBZMNJPT-UHFFFAOYSA-N 469.585 1.207 0 40 JDAB COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4Cl)C3)C2=O)cc1 225395515 QXRRINNKPXYQCW-CTNGQTDRSA-N 483.952 1.685 0 40 JDAB biogenic,in-vitro CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 257223033 DVPGHZDJTUSYAV-XMMPIXPASA-N 480.569 1.674 0 40 JDAB CCn1c(C)nc2cc(C(=O)N(C)[C@@H]3CCC[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)[C@@H]3O)ccc21 257263441 LPYFRYBGFVUHBS-SFHLNBCPSA-N 493.568 1.338 0 40 JDAB O=C(c1c(-n2cnnn2)sc2c1CCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 583652571 OGFKAKVYMKHNFU-QGZVFWFLSA-N 466.523 1.337 0 40 JDAB CCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O 2726248 UNEREHHAHCDCNS-UHFFFAOYSA-N 487.534 1.246 0 40 JDAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cn(C)nc3C(=O)NCc3ccco3)C2)cnn1C 2732831 JQNIHXZUHKIDLI-OAHLLOKOSA-N 489.558 1.024 0 40 JDAB CCSC(SCC)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 5370842 YBPMPORWCGKPCU-NCXUSEDFSA-N 495.616 1.682 0 40 JDAB CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(N)=O 6190663 QDUQKSGRTRCQOP-ZMYBRWDISA-N 473.574 1.735 0 40 JDAB C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8945095 UBYOSQJNZNZWJP-OXQOHEQNSA-N 459.568 1.990 0 40 JDAB C[C@H]1CCCC[C@@]12N=C(O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)C2=O 8965676 OWDFPIKMBOPSSI-LHSJRXKWSA-N 472.527 1.921 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 9348635 CHLSLQCTEGSEFL-WGXFTBGVSA-N 493.516 1.532 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386114 IHGHIDXPNLVMBB-KRWDZBQOSA-N 455.559 1.906 0 40 JDAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(OC)cc1OC)c(=O)n2Cc1ccccc1 11154927 OCNNFGOOTXLSRM-UHFFFAOYSA-N 493.520 1.710 0 40 JDAB COCCCn1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666220 SPEAAUUFOBQEBN-UHFFFAOYSA-N 463.538 1.870 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13042110 VBDLMNNUKAWXCF-XMMPIXPASA-N 484.557 1.375 0 40 JDAB CCC[C@H](C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1 13503297 LHAUSOFPGKZNKS-HXUWFJFHSA-N 482.647 1.209 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 15958589 WRKDYLMLFCNVHJ-XITLKHQFSA-N 468.897 1.145 0 40 JDAB biogenic COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2nccn2C)cc1 16472959 XGEYHRCNXYMHEL-QFIPXVFZSA-N 483.594 1.884 0 40 JDAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OC 16681773 PKQKNIUATDMLOT-UHFFFAOYSA-N 461.540 1.680 0 40 JDAB COc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1 18159291 RYTGMNTWLBCQHT-FQEVSTJZSA-N 463.494 1.257 0 40 JDAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCCCN1CCOCC1)OCO3 19940460 KRQZENIEMDAHAW-UHFFFAOYSA-N 462.572 1.038 0 40 JDAB Nc1nc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)nc(Nc2ccccc2)n1 20036335 BLBZAAYFTLMPGP-UHFFFAOYSA-N 459.557 1.906 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1c(C)nc2ncnn2c1C 21261439 KPCBJNVOJWDVGL-UHFFFAOYSA-N 488.570 1.732 0 40 JDAB CCN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21995513 CDZJUWBFVKNGMF-UHFFFAOYSA-N 492.532 1.631 0 40 JDAB O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 25330433 LDLQWSKECBWBBB-UHFFFAOYSA-N 466.387 1.466 0 40 JDAB CC1(C)C(=O)N2c3ccccc3[C@](O)(C[C@@H](C(=O)O)n3cnc4ccccc4c3=O)[C@@H]2N1O 35270974 GVRDYBOOMKTYKH-KPDCDPCYSA-N 450.451 1.456 0 40 JDAB biogenic,in-vitro Cc1coc2cc3oc(=O)c(CC(=O)N4CCN(CC(=O)NCCN(C)C)CC4)c(C)c3cc12 35379640 NCCRQPSHKIZGBS-UHFFFAOYSA-N 468.554 1.521 0 40 JDAB Cn1c([C@@H]2COc3ccccc3O2)nn(CN2CCC[C@@H](CNS(C)(=O)=O)C2)c1=S 36390975 BIQCODBRBVIXFO-YOEHRIQHSA-N 453.590 1.682 0 40 JDAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 103969255 OBRMJAYUNYYGAJ-HOTGVXAUSA-N 467.494 1.139 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)c1 138811109 IPIDWCUTUHQXDR-QGZVFWFLSA-N 483.477 1.582 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 222712077 VQMZNUGOYMOEAL-UHFFFAOYSA-N 487.578 1.890 0 40 JDAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C 222792748 ZASRWCMBHZVMAI-UHFFFAOYSA-N 464.540 1.728 0 40 JDAB Cc1ccc2[nH]c(CCC(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)nc2c1 257220018 DJEYNUGUPOOOOB-CYFREDJKSA-N 481.553 1.840 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1OC 260930918 LCSQPECTEVZINQ-CQSZACIVSA-N 470.569 1.605 0 40 JDAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCN1CCOCC1 408597796 YHTKYTGBLORNJP-UHFFFAOYSA-N 479.986 1.919 0 40 JDAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)CC1 409393871 YUTBRQXJXXCZFL-UHFFFAOYSA-N 459.952 1.804 0 40 JDAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCN(CCO)CC3)cc2C1 643575304 HMDMWQZGYDKIHV-UHFFFAOYSA-N 474.646 1.645 0 40 JDAB CN(C)Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 2037836213 TZDNREBLYFWDIF-INIZCTEOSA-N 463.589 1.839 0 40 JDAB Cc1cc(SCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)cc1Br 3303501 OMJRGCMBZNKHIT-UHFFFAOYSA-N 470.345 1.564 0 40 JDAB COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 6177093 OPKFDWYUYCOMJF-UHFFFAOYSA-N 489.579 1.541 0 40 JDAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccc(F)c3)CC1)C2=O 9120443 MNFMCOARTINDBM-QMHKHESXSA-N 494.589 1.795 0 40 JDAB NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9632260 WYRHDEMWBOFRPG-UHFFFAOYSA-N 480.930 1.203 0 40 JDAB CCOCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(CCOCC)c(=O)n1C 9707567 GBSDEZKOUPRSPW-UHFFFAOYSA-N 458.494 1.333 0 40 JDAB CCCCn1c(N)c(N(C(=O)c2nn(C)c(=O)c3ccccc23)C2CCCC2)c(=O)[nH]c1=O 9788840 FIFYKQCLLIQBBE-UHFFFAOYSA-N 452.515 1.755 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccccc1 12368775 PHFSXCSUCQEIDH-LRXXLLMYSA-N 476.554 1.940 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H]1COc3ccccc3O1)n2C 12585278 DOKIXVVEJJEGQT-HNNXBMFYSA-N 458.540 1.712 0 40 JDAB O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12849782 AYWAOJMBCUMRFQ-UHFFFAOYSA-N 463.522 1.945 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12854445 XPHHBGJNUUCUOM-QZTJIDSGSA-N 481.553 1.331 0 40 JDAB CCC(C)(C)NC(=O)CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503195 AWQSPWZLJFZPKU-MRXNPFEDSA-N 459.996 1.931 0 40 JDAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1 13692436 MNDQFBCCTBLITN-VIQWUECVSA-N 458.584 1.987 0 40 JDAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 14068603 IUDSYTPPUHREQN-UHFFFAOYSA-N 462.616 1.170 0 40 JDAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1S(=O)(=O)N(C)C 14244205 RNWJJXPUPDXQKU-CYBMUJFWSA-N 467.569 1.908 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)c1 14828121 ZIVCUTITVBEUJN-UHFFFAOYSA-N 498.627 1.548 0 40 JDAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16009694 CPDZJNFKRQNLFI-SKGWCBBHSA-N 473.316 1.789 0 40 JDAB COc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1 22531817 MWMWGBYCRRKPBJ-WIYYLYMNSA-N 451.479 1.311 0 40 JDAB NC(=O)c1ccc(-c2nnn(CC(=O)N3CCN(Cc4cccc5ccccc45)CC3)n2)cc1 23968124 IWKSVDUDDZUNPH-UHFFFAOYSA-N 455.522 1.937 0 40 JDAB CNS(=O)(=O)Cc1ccc(CNC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 24716367 JHJZBCOGYLFPKM-UHFFFAOYSA-N 480.550 1.407 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)C[C@@H](C)O1 30596616 NOQWXHVBDDVUON-CHWSQXEVSA-N 472.416 1.654 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32983258 SFFQJHJAVDJCCK-QHCPKHFHSA-N 499.589 1.598 0 40 JDAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 35392983 HDSSNOUARQHZQI-HRAATJIYSA-N 450.495 1.344 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)s1 49590088 WAQGPYHLOOTRLX-CQSZACIVSA-N 486.597 1.994 0 40 JDAB C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 58157244 PZOZPKGCAPUTKB-KRWDZBQOSA-N 470.595 1.998 0 40 JDAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccn(CCc2ccccn2)n1 69946972 SVTKTDKVLUGAEE-UHFFFAOYSA-N 471.539 1.989 0 40 JDAB NC1=C2C(=O)Oc3cc(O)ccc3[C@@H]2[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2S1 79476105 CZVRAYMLVBDFAA-NUJGCVRESA-N 452.444 1.641 0 40 JDAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc([S@@](=O)(=S)N4CCN(C)CC4)ccc3OCC)nc12 88466513 QGBWGKSWMAWBJY-MGBGTMOVSA-N 490.655 1.942 0 40 JDAB O=S(=O)(N[C@H]1CN(Cc2ccccc2)C[C@@H]1NS(=O)(=O)C(F)(F)F)C(F)(F)F 97758879 GUZGKWARJHCAQB-QWRGUYRKSA-N 455.402 1.118 0 40 JDAB CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@H]2[S@]1=O 101119219 YAAZDVWYKQUGLX-SLVRPGDMSA-N 481.785 1.705 0 40 JDAB COC(=O)c1ccccc1N1C(=O)[C@H]2N=NN(CC(=O)N3CCN(c4ccccc4)CC3)[C@@H]2C1=O 102829404 MOXBGFFHDOPNOS-SFTDATJTSA-N 476.493 1.115 0 40 JDAB C[C@@H](C(=O)NCCCO)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222859451 WVOVPQQWRZPCDR-SFHVURJKSA-N 479.574 1.503 0 40 JDAB COc1ccc(Cl)cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224497851 VXABHYFEMDMBRR-UHFFFAOYSA-N 490.987 1.727 0 40 JDAB COc1cc(C=c2sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc(OC)c1OC 254772674 CRMSIJQZJXZXMO-UHFFFAOYSA-N 451.504 1.984 0 40 JDAB CC(C)[C@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCCC1 1562251821 KAOVGOIBKJMDFT-IBGZPJMESA-N 451.593 1.391 0 40 JDAB C[C@@]1(CCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H]2C(=C[C@H](O)[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 1772591724 MMECOVCNRDIQHB-MCRLGJAMSA-N 498.613 1.198 0 40 JDAB CNC(=O)NC(=O)CSc1nc(SCC(=O)NC(=O)NC)c2c(C)c(C)sc2n1 2180973 TVWHHNQICAQWJH-UHFFFAOYSA-N 456.575 1.404 0 40 JDAB Nn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O 3341348 JTDJVBNUPGWDSK-GFCCVEGCSA-N 450.567 1.234 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 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CGHQCAHIQFUALM-HXUWFJFHSA-N 456.503 1.477 0 40 JDAB CN(C)c1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4cccs4)N3C2)cc1 15707988 SOQSUFOOJMTKSV-DSKINZAPSA-N 469.611 1.582 0 40 JDAB biogenic,in-vitro O=S(=O)(c1ccc(F)cc1F)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 15884104 BLCAAMFMNKYHQG-UHFFFAOYSA-N 457.466 2.000 0 40 JDAB C[C@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)C1=O 23731009 SDKHNZPOGKFDCU-GOSISDBHSA-N 461.371 1.978 0 40 JDAB CNC(=O)c1cc(OC)c(OC)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 27059610 VIDLOQBXKQFMSE-UHFFFAOYSA-N 464.496 1.637 0 40 JDAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3c(F)cccc3F)c2)C1 31773071 JGVYNDXSQKBUPS-ZDUSSCGKSA-N 451.494 1.726 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)C1=O 96310218 YELLCIQABFBJAV-XMMPIXPASA-N 478.578 1.912 0 40 JDAB CNC(=O)c1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@H]3C2=O)c1 101371882 WTJWQWIBOHNIMW-NUJGCVRESA-N 465.487 1.533 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)cc1Cl 224334524 KQSUJMDLMDYGTQ-UHFFFAOYSA-N 453.952 1.486 0 40 JDAB CCN1CCN(CC(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 257261942 LJJUIPAFHFCICU-AREMUKBSSA-N 490.620 1.700 0 40 JDAB CCc1cc2c(NCCC(=O)N3CC[C@H](n4cc(C)c(O)nc4=O)[C@@](C)(O)C3)ncnc2s1 257318792 VPJSECNXHIEARY-AOMKIAJQSA-N 472.571 1.851 0 40 JDAB CCN1CCN(CC(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)CC1 643557473 WJHYSBHVRIMCNX-MHZLTWQESA-N 486.657 1.875 0 40 JDAB CN(C)CCCC1=CC2=CC=CC[C@@H]2Nc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21 1569995732 MQXLKLKMEWHDIK-UASFXINRSA-N 472.538 1.363 0 40 JDAB Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@@H](N)CC(C)C)c1 2037879771 PDFHDYDJNNDSBR-BVSLBCMMSA-N 485.581 1.650 0 40 JDAB COc1ccccc1C(=O)NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl 3379686 UQGRPRSIKYEAGL-NPQIQWPPSA-N 495.941 1.726 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(N(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4830659 WXAXEFOUFFNUKL-WIYBCGNWSA-N 483.539 1.928 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1 8684969 AKBMKWBXBXHZEA-LJQANCHMSA-N 460.556 1.177 0 40 JDAB O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 8765855 BUAUQSRAMCNOPK-KTIPNOMGSA-N 479.279 1.401 0 40 JDAB C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9509898 ITKDFMMWKDRHBF-NSHDSACASA-N 479.506 1.974 0 40 JDAB CCn1c(=O)n(CC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c2ccccc21 10762341 SAAQHMMYRLBDEF-UHFFFAOYSA-N 485.566 1.348 0 40 JDAB CCn1c(SCC(=O)Nc2nonc2-c2nc3ccccc3n2C)nnc1-c1nonc1N 12413677 FVAMCHIIYLQLLG-UHFFFAOYSA-N 467.475 1.598 0 40 JDAB Cc1nc2ccccc2nc(C)c1=NOCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12566371 GPFVSONIDJLQLD-UHFFFAOYSA-N 483.550 1.739 0 40 JDAB NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc3c(c2)OCO3)c1N 12709599 VCMJZLGECJCXSU-UHFFFAOYSA-N 459.528 1.644 0 40 JDAB CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1 12754519 QNVKMDKAUHZLNC-UHFFFAOYSA-N 451.574 1.974 0 40 JDAB COCCN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12902063 OKFOUEIXIFDWMB-UHFFFAOYSA-N 492.533 1.736 0 40 JDAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1)N1CCCC1 14067424 NKNQRDQSBVXZFE-UHFFFAOYSA-N 470.595 1.545 0 40 JDAB CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 20237042 LEHWVOINKKDMCW-UHFFFAOYSA-N 497.595 1.511 0 40 JDAB C[C@@H]1CN(C(C)(C)CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)C[C@@H](C)O1 21526807 JDJFNHHOEMLBSN-IAGOWNOFSA-N 479.647 1.760 0 40 JDAB CCN(C(=O)COC(=O)CCc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21941388 FIFANAPHMHTCFU-UHFFFAOYSA-N 450.495 1.696 0 40 JDAB CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CC1 28785795 HEVLUXFPVXRDMF-UHFFFAOYSA-N 467.588 1.971 0 40 JDAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 35414285 SYYXNNKCOSTIAV-QFIPXVFZSA-N 497.683 1.482 0 40 JDAB CCCCCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 36370463 ZEDFUAVMHUBLKS-UHFFFAOYSA-N 468.558 1.479 0 40 JDAB CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67689556 VZFUZRDLOKKJHC-OAQYLSRUSA-N 487.576 1.803 0 40 JDAB O=C(Cc1cn2ccsc2n1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 89773072 AFZYGLRKXDZDOR-UHFFFAOYSA-N 491.595 1.435 0 40 JDAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC 224233061 XOOKCTSQZRUUKD-UHFFFAOYSA-N 485.584 1.053 0 40 JDAB CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O 224236689 DTSQNGAJEGXMRB-FQEVSTJZSA-N 483.612 1.677 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CNC(=O)OC(C)(C)C)CC[C@@H]2Oc2ccccc2)CC1 257333634 YCJUSJMFGGPCPR-FPOVZHCZSA-N 474.602 1.971 0 40 JDAB Cn1c(CCC(=O)N2C[C@@H](O)C[C@@](C)(O)[C@H](n3cnc4c(N)ncnc43)C2)nc2cc(Cl)ccc21 257341562 ZKWZEFBUAAQIBC-DJKDLEHESA-N 498.975 1.467 0 40 JDAB CC(=O)N1CCN(Cc2cccc(OCCN3CCOCC3)c2)C[C@](O)(COc2ccccc2)C1 585282078 XLCZLEKENHITBJ-HHHXNRCGSA-N 483.609 1.872 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](N)CC(C)C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643586399 OYHVNNPXLSKXPW-WBADGQHESA-N 473.655 1.000 0 40 JDAB CC(C)C[C@@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 4144208 VGDYGMVCQVSLNS-FQEVSTJZSA-N 472.567 1.639 0 40 JDAB Cc1c(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)sc2nc3n(c(=O)c12)CCC3 8777155 JTELOAAUJKTNSP-CYBMUJFWSA-N 465.553 1.048 0 40 JDAB CCOc1ccc(OCCNC(=O)CN2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 8983210 UWRUXPOKSCLLAG-UHFFFAOYSA-N 480.587 1.582 0 40 JDAB Cc1nn(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCCCC1 9389416 BUJRNMVMADOHFE-HXUWFJFHSA-N 494.639 1.895 0 40 JDAB CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 9508313 BZDVDUPUPFUEBX-UHFFFAOYSA-N 458.496 1.288 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1C 9577471 PYXXAKFAFWCYLP-JOCHJYFZSA-N 489.594 1.606 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)cc1 9822809 DFKMKNJZZNANKG-UHFFFAOYSA-N 480.550 1.322 0 40 JDAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)NCc1ccc2c(c1)OCO2 9843749 RXCJJOQZQHJIII-UHFFFAOYSA-N 458.474 1.846 0 40 JDAB CCOC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O)n2CC 11162306 FHLLOTGYCBRHBL-LLVKDONJSA-N 459.528 1.576 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 11242295 WQPXKQOMCFYFOJ-QGZVFWFLSA-N 480.583 1.821 0 40 JDAB CCN(CC(=O)NC(C)C)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 13095390 MKXFKTXLGDUDCK-LJQANCHMSA-N 453.337 1.589 0 40 JDAB C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 13127512 CXUQSCCJLYENQV-CYBMUJFWSA-N 454.549 1.710 0 40 JDAB COCCNC(=O)[C@H](c1ccc(OC)c(OC)c1)N(CCOC)C(=O)Cn1nnc2ccccc21 13509240 QECNFVGVQYIYFR-QHCPKHFHSA-N 485.541 1.427 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 13573190 WUTDGAAKTSBXDV-CROMWVBPSA-N 455.898 1.655 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O 14245656 JXSREQCWOBDRFB-QFIPXVFZSA-N 490.513 1.285 0 40 JDAB O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)N2C1 15708158 NQTLQFLPMMJYJO-ZCNNSNEGSA-N 497.625 1.335 0 40 JDAB biogenic,in-vitro O=C(Cn1cnc2c(oc3ccccc32)c1=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1 17152706 NDNDBRXYRUGQFC-UHFFFAOYSA-N 480.502 1.732 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)CC2)cc1 20459993 KYVKOFWZMGZSDK-FQEVSTJZSA-N 479.580 1.055 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(CCOc3ccccc3)CC1)n2C 22096114 KYJPEXJWEISLAV-UHFFFAOYSA-N 499.637 1.979 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccccc1Cl 22409185 MZAAEACWADLCBL-UHFFFAOYSA-N 456.934 1.741 0 40 JDAB CON(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 23144321 QASNMAXLRYMTDH-UHFFFAOYSA-N 468.962 1.726 0 40 JDAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23873353 ONJAKICOIDPSIX-KRWDZBQOSA-N 472.592 1.456 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1 36338891 BPQLHNFWBGIOHV-DOGKRZLPSA-N 498.561 1.892 0 40 JDAB COCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222936813 USZZIIDWPWZXQQ-IBGZPJMESA-N 491.610 1.637 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)N1CCOCC1 223622825 UQZCLZJSHFBRPZ-UHFFFAOYSA-N 475.567 1.989 0 40 JDAB Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)cc2[nH]1 257245460 IPPQSVXNQAQFEL-XMSQKQJNSA-N 452.515 1.398 0 40 JDAB Cc1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)nc(N)nc32)C1 257305303 SPIMTOWCLSSTAI-PQNFPLSNSA-N 493.572 1.015 0 40 JDAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575424581 BLGVQSCHRXYCHE-HZPDHXFCSA-N 459.929 1.387 0 40 JDAB COc1cc(CNC[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCOCC1 585272976 LXVRJNMXPMSJBK-DEOSSOPVSA-N 457.575 1.236 0 40 JDAB CCCc1cccc(OCCNC(C)C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 2037879629 ICDCQUNPFYOTMV-VXKWHMMOSA-N 499.608 1.919 0 40 JDAB CCOc1ccc(NC(=O)Cc2cn3ccsc3n2)cc1S(=O)(=O)N1CCOCC1 8720078 LHPOUYRWVVUBKO-UHFFFAOYSA-N 450.542 1.997 0 40 JDAB CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O 9216302 DLMMKCPJSFAJJK-YJBOKZPZSA-N 485.628 1.223 0 40 JDAB NC(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)NC(=O)c1ccc(F)cc1Cl 9349230 AUNBYDADSDAZSK-UHFFFAOYSA-N 496.933 1.538 0 40 JDAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NC[C@H]1CCCO1 9661748 BKLSDWPVJBRZGF-OAQYLSRUSA-N 487.578 1.650 0 40 JDAB CCCCn1c(N)c(N(CCC)CC(=O)Nc2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O 11350721 DCVXBWKXWXQZKE-UHFFFAOYSA-N 456.547 1.901 0 40 JDAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)NC1CCCCC1 12557841 ZGRWAJLGERIBAU-INIZCTEOSA-N 467.588 1.768 0 40 JDAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12567937 QODLOTFYBXTQOU-HXUWFJFHSA-N 486.550 1.199 0 40 JDAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 12802330 XYVZETFQSIFHOZ-LFVRLGFBSA-N 474.481 1.193 0 40 JDAB Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12869495 UYAASSNNHKHODK-UHFFFAOYSA-N 476.559 1.735 0 40 JDAB CSCC[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 13017652 UYYBTLOQPFPWSB-KRWDZBQOSA-N 456.634 1.543 0 40 JDAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13120827 GPDDDAZTLRCQTM-HOCLYGCPSA-N 485.609 1.359 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)cc1 14242342 UEFQSRDXPCNLGG-HXUWFJFHSA-N 459.524 1.569 0 40 JDAB C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15959405 XSTLMEBUFXOMLV-GZVLXINJSA-N 469.881 1.370 0 40 JDAB biogenic COC(=O)C1=CC2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 16102048 BEZAXXGEQDFDEO-RQYPZELOSA-N 456.454 1.957 0 40 JDAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(C)c2)C1=O 19353328 GASJDXLCMVWZPG-NRFANRHFSA-N 473.559 1.256 0 40 JDAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 20503947 FLRBLLOSBIXXCC-UHFFFAOYSA-N 492.939 1.549 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2F)n(C)c1=O 20533295 PWFTZWCWZYOWKX-UHFFFAOYSA-N 476.556 1.939 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 22789694 ZVTLXVWUQOZKNX-UHFFFAOYSA-N 479.581 1.032 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 23248885 RVAPRKIQPUWVLL-RUZDIDTESA-N 463.538 1.238 0 40 JDAB Cc1ccc(N2C[C@@H](C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)CC2=O)cc1F 32706231 SGDHPIKWEMIISQ-FQEVSTJZSA-N 489.569 1.965 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc(-c4cccnc4)[nH]c3=O)CC2)c1 32934419 XRUIEYJYERQWOT-UHFFFAOYSA-N 481.578 1.833 0 40 JDAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCSC)CC1 33000544 FKQZZHIIHDKODQ-UHFFFAOYSA-N 456.634 1.541 0 40 JDAB NC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCC2 35380178 QCVOGNOZCMGFMW-UHFFFAOYSA-N 454.599 1.342 0 40 JDAB CCOC(=O)C1=C(COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1C 36697136 MGIQDMSXDDQLCT-WMLDXEAASA-N 465.528 1.210 0 40 JDAB COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67689625 ZUHPBYFIZQNFMM-FQEVSTJZSA-N 490.004 1.927 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cccc(N3CCCC3=O)c2)C1=O 89914331 QYVHBNSAHNIWMZ-DEOSSOPVSA-N 464.478 1.990 0 40 JDAB CCCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@H]2[C@H]1OC(=O)CCC 90416051 CJGYSWNGNKCJSB-VCZPNBCRSA-N 469.391 1.690 0 40 JDAB in-vitro COc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(S(=O)(=O)N2CCOCC2)c1 95946197 VKTJLQCTLWSCJD-UHFFFAOYSA-N 482.580 1.404 0 40 JDAB 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](c5cccnc5)[C@H]34)[C@@H]2C1=O 100902018 VVLQAWVMYCIJLY-JSKSRRIVSA-N 457.533 1.778 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NCc3cccnc3)CC2)cc1 101470056 SWIHOOKHOMAIGX-CMKODMSKSA-N 488.610 1.996 0 40 JDAB COc1cc(NC(=O)[C@H]2C[C@H](c3cnn(C)c3C)NS(=O)(=O)N2C)c(OC)cc1Cl 208531519 CSQXROAENRVYGP-UKRRQHHQSA-N 457.940 1.617 0 40 JDAB NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccc(OCCN2CCOCC2)c1 257292086 QJXDRKNKPHSYRZ-QHCPKHFHSA-N 452.555 1.210 0 40 JDAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCN3CCOCC3)CC2=O)cc1)NCc1ccccc1 408583081 YTAXTACFVKLBMD-NRFANRHFSA-N 480.565 1.183 0 40 JDAB O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Br 408595477 XBZFWHDVTFUQLJ-YCRREMRBSA-N 478.049 1.652 0 40 JDAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)N1CCOCC1 922628 LTWCQLQSVBYCMO-UHFFFAOYSA-N 451.570 1.218 0 40 JDAB COc1ccccc1NC(=O)[C@@H](C)NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 2139710 DBSJOFBBECDESI-OPBKQIEJSA-N 450.488 1.535 0 40 JDAB biogenic CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 2273243 USSHIDCSOUJEKA-UHFFFAOYSA-N 456.474 1.438 0 40 JDAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 8632268 JYKHXDICCIYJRL-XJKSGUPXSA-N 459.952 1.908 0 40 JDAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8965989 ZCMGODWLIWKJQI-RUZDIDTESA-N 496.589 1.444 0 40 JDAB Cc1ccccc1-c1nnn(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 9254167 GYGYBQOVWNPVTO-UHFFFAOYSA-N 476.946 1.962 0 40 JDAB O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9403337 YQVBDMPWRRFHEA-LPHOPBHVSA-N 464.927 1.596 0 40 JDAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(c2ccccn2)CC1 9579498 ZXDBHDKIGSETGB-UHFFFAOYSA-N 479.610 1.999 0 40 JDAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9600372 NGALVCQKYQQQKW-HXUWFJFHSA-N 475.567 1.400 0 40 JDAB CCN1CCN(c2ccccc2NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)CC1 9716693 YJCIWNIRSMJEKE-UHFFFAOYSA-N 475.615 1.659 0 40 JDAB Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)nnc2n1 9723324 JLCQBWOMLGTQMB-UHFFFAOYSA-N 486.623 1.855 0 40 JDAB COc1cccc(NCCN2N=C(c3ccccc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 10108976 WTJHXCLRSBEHOW-UHFFFAOYSA-N 459.510 1.779 0 40 JDAB O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 10188058 FELWTECHGXQAFG-UHFFFAOYSA-N 487.519 1.451 0 40 JDAB COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1OC 10221034 VHJDTMDMFOBZHM-UHFFFAOYSA-N 461.540 1.713 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncnc4c3cnn4C)CC2)cc1C 11685248 NSNNTTIOCWOKLN-UHFFFAOYSA-N 460.585 1.605 0 40 JDAB CSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 12528970 OPEZJWWIRHUHAC-UHFFFAOYSA-N 465.553 1.928 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1 12677661 FEYYNEOQJRJURY-UHFFFAOYSA-N 465.553 1.172 0 40 JDAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 12850188 AOOLKCGRXKMKBF-IAGOWNOFSA-N 480.583 1.906 0 40 JDAB CCCCN(C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 13042111 ZWBCFRCXFPMGPV-DEOSSOPVSA-N 484.557 1.519 0 40 JDAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(F)c1 13164809 WVVXWLWBOYWQPR-OAQYLSRUSA-N 451.418 1.410 0 40 JDAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1OC 13565545 AYXZIGQQYPUBGZ-HXUWFJFHSA-N 454.527 1.567 0 40 JDAB O=C(NCCN1CCOCC1)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12 13735793 JCTNGCGWQMZVOI-UHFFFAOYSA-N 463.538 1.527 0 40 JDAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 13845059 UURWNFFGNCBTPP-UHFFFAOYSA-N 497.556 1.848 0 40 JDAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1 18169255 JQWJELHYAHIITD-PMACEKPBSA-N 452.555 1.727 0 40 JDAB CCOC(=O)N1CCC(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)CC1 19040011 DEEFKSMFCMLNGM-JLHYYAGUSA-N 467.544 1.165 0 40 JDAB O=C(Cc1ccc2c(c1)CCCC2)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 22611507 SZRPEOODMNGFMG-UHFFFAOYSA-N 484.622 1.873 0 40 JDAB COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)ccc1Cl 23144787 DAMSEEMJOFLPDH-UHFFFAOYSA-N 454.844 1.737 0 40 JDAB Cc1ccc(Nc2nc(N)nc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)n2)cc1 23817830 DLBRKMHKWNGRSQ-HXUWFJFHSA-N 461.526 1.990 0 40 JDAB COc1ccc(Cc2nn3c(=O)/c(=C4\C(=O)N(C)c5ccccc54)sc3nc2=O)cc1OC 33339560 ZFFXFYGWFHQZRX-VHEBQXMUSA-N 462.487 1.014 0 40 JDAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1 35380286 PZRBPCHNDLZOSX-CQSZACIVSA-N 462.597 1.669 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(S(N)(=O)=O)ccc21 100877485 ALGADUSKOPDLPB-XDOYNYLZSA-N 461.521 1.857 0 40 JDAB COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@H]12 101408672 RNVDGOCWNVKEGQ-CKEIUWERSA-N 452.444 1.871 0 40 JDAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1OC 408660692 VBULCEQMQFMKKE-KRWDZBQOSA-N 469.494 1.996 0 40 JDAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OCC(=O)O 409039166 BTJNBJXYMUCYKF-UHFFFAOYSA-N 464.208 1.883 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CCn2ncc(=O)c3ccccc32)CC1 512795270 QBJUVAOSSQFZMI-UHFFFAOYSA-N 459.528 1.315 0 40 JDAB COc1ccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1NC(C)=O 575426688 YGACGHZLZFNMLR-ZWKOTPCHSA-N 469.541 1.024 0 40 JDAB CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O 643562519 OOGRMXKMYAMURM-REWPJTCUSA-N 480.565 1.183 0 40 JDAB C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC1=O 643566931 LSKHIPGWGVGVOI-UGKGYDQZSA-N 494.592 1.718 0 40 JDAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(=O)c2ccco2)CC1 3426998 HFKFQVSFULCERT-UHFFFAOYSA-N 451.476 1.038 0 40 JDAB CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccs4)CO[C@H]23)nn1 5399595 MKHQKVBOUFDPRQ-FMWKFLBASA-N 475.596 1.657 0 40 JDAB biogenic,in-vitro Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 9223394 YDNQZPFLPDVOEQ-UHFFFAOYSA-N 470.544 1.958 0 40 JDAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 9744048 IRMULSNFMBVILS-GOSISDBHSA-N 491.541 1.920 0 40 JDAB CC(C)(CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCCCC1 10080226 PHRCBWKNJYTIHI-UHFFFAOYSA-N 466.604 1.738 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 11000645 YJKLOAWFIKHZKR-UHFFFAOYSA-N 479.624 1.847 0 40 JDAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3cccn3C)cc2)C1 12541347 REZLNSOIFOPWCS-IYBDPMFKSA-N 461.540 1.805 0 40 JDAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)NC1CCCC1 12557931 FCASQZOSZQKGIA-HNNXBMFYSA-N 453.561 1.378 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCCN1C(=O)c2ccccc2C1=O 12650221 FBSLTGUEHVFWOA-JXMROGBWSA-N 470.503 1.560 0 40 JDAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12676208 YOCMRCUJEPAMTI-CLNPQZTCSA-N 495.667 1.596 0 40 JDAB COc1cccc(N2C[C@@H](C(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)CC2=O)c1 12939349 XDSVKXXJBXUAEX-FQEVSTJZSA-N 450.539 1.509 0 40 JDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc(Br)cc1 12950301 NBXIBUUJLOHYCS-INIZCTEOSA-N 455.330 1.628 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)c1 13109686 FLOFWZZHGFSVLM-ODLFYWEKSA-N 479.449 1.735 0 40 JDAB CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O 13109732 XZAGJWOKXIACDO-UHFFFAOYSA-N 476.599 1.898 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2=O)cc1 13144276 HAJKWPWUTBHKFW-JOCHJYFZSA-N 458.540 1.959 0 40 JDAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1 13513476 UDEODVOMTWQBNU-UHFFFAOYSA-N 454.512 1.904 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O 14670199 UFEZOLMGOHSWHQ-AWEZNQCLSA-N 455.515 1.593 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2)C[C@@H](C)O1 16043377 ITGYOPOKVYSYJY-IYBDPMFKSA-N 481.596 1.987 0 40 JDAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(C)(=O)=O)cc1 16108639 QQLTUYWSAJGDJX-OAHLLOKOSA-N 452.554 1.602 0 40 JDAB CCOc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(OCC)cc1-n1cnnn1 19531809 DUQFHAXKAGDRLK-UHFFFAOYSA-N 472.571 1.966 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1CCN1CCOCC1 20590947 FPGNXBKLMQYQQD-UHFFFAOYSA-N 488.951 1.939 0 40 JDAB COc1cc2ncn(CC(=O)N[C@H](C(=O)NCc3ccncc3)C(C)C)c(=O)c2cc1OC 20762635 WJSYZUMUISFUIB-NRFANRHFSA-N 453.499 1.266 0 40 JDAB biogenic Cc1ccc(OCC(=O)NCCNC(=O)c2nc(CS(=O)(=O)c3ccccc3)no2)cc1C 21453610 XDDCWDBLEBMXEY-UHFFFAOYSA-N 472.523 1.585 0 40 JDAB COc1ccc(S(=O)(=O)NCCNC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 22971476 RAXXDCATUDWGGS-UHFFFAOYSA-N 490.538 1.790 0 40 JDAB Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc21 23108540 AHNHCVMFECQVBT-UHFFFAOYSA-N 473.489 1.534 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)cc2)CC(=O)N3)C1 36069576 AMPVPEASQCUYCR-WFASDCNBSA-N 457.462 1.753 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(c2ccccc2)CC1 36589780 QGNWAKDGLPKGCM-SIKLNZKXSA-N 464.609 1.765 0 40 JDAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N=c1[nH]c2ccccc2[nH]1 44901642 LSHPAKRXBZYZFV-UHFFFAOYSA-N 459.503 1.376 0 40 JDAB COCCn1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57640559 WHIDCOHJYFGBRO-UHFFFAOYSA-N 452.471 1.728 0 40 JDAB CCOC(=O)[C@H]1CCCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)C1 72329720 KQCKETXRVDIILN-HNNXBMFYSA-N 483.481 1.594 0 40 JDAB CCn1c(CN2CCN(CC(=O)NC3CC3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 96307677 LFQRUUHRHMUCPX-UHFFFAOYSA-N 488.658 1.627 0 40 JDAB COc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 224113658 YYUDADPDPGWXCO-OAHLLOKOSA-N 450.513 1.816 0 40 JDAB Cc1cc(C)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c(C)c1 224238475 LGJFYXDYAPJEFD-UHFFFAOYSA-N 497.639 1.823 0 40 JDAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1 225597580 XXAOCTMWWXVSAP-UHFFFAOYSA-N 475.574 1.481 0 40 JDAB CC(=O)NCCCC[C@H](N)C(=O)N(C)CC1(O)CCN(c2cc(C)nc3ccncc23)CC1 257217060 CXFYUXSQXAEOIM-FQEVSTJZSA-N 456.591 1.362 0 40 JDAB CNC(=O)c1cccc([C@H]2CN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CCN2C(C)=O)c1 257333842 YDHWJEFASCDGSC-XMMPIXPASA-N 481.572 1.739 0 40 JDAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408624666 RCBSTYNXVBMJAU-KRWDZBQOSA-N 475.567 1.825 0 40 JDAB Cn1cnc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1 643578160 OKCVUCNSBQKJKL-BJKOFHAPSA-N 498.624 1.984 0 40 JDAB O=C(c1cc[nH]n1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578184 PFNQLZCZWKMIEU-XZOQPEGZSA-N 484.597 1.973 0 40 JDAB CC(=O)N1CCN(C(=O)c2cncc(C)c2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912974 FWCHKCDXSPMTAK-WXFUMESZSA-N 479.618 1.644 0 40 JDAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ncccn2)CC1 4791722 SMFQYOXQLNZYEQ-UHFFFAOYSA-N 473.331 1.371 0 40 JDAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8769373 IFBKQBFQURRLMN-INIZCTEOSA-N 489.525 1.483 0 40 JDAB CN(C)S(=O)(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 8781901 VSHHOGVTSBUBEA-UHFFFAOYSA-N 467.388 1.695 0 40 JDAB CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O 8790754 WXZHZRKNDDNTEA-RFZJPIJTSA-N 494.548 1.594 0 40 JDAB biogenic CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9442195 LWPOUGDYBZNODG-UHFFFAOYSA-N 463.531 1.625 0 40 JDAB CCOc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 9468078 UXDVJYPIKJZVAY-UHFFFAOYSA-N 456.542 1.916 0 40 JDAB O=C(NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCCC1 9576896 LNHJESFQCGDHBC-HXUWFJFHSA-N 481.571 1.150 0 40 JDAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C 9582895 IAGVIOHZWTWNME-UHFFFAOYSA-N 463.541 1.781 0 40 JDAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 9633715 MMXORRBLJZLLPI-SFHVURJKSA-N 461.540 1.624 0 40 JDAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ncccn2)CC1 9817149 AUIFCDKEOPXAOP-UHFFFAOYSA-N 456.506 1.621 0 40 JDAB CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCCC3)c1 10255167 ASTOGTQNQSFFDS-UHFFFAOYSA-N 470.599 1.695 0 40 JDAB CCCn1c(CN2CCN(c3ncnc4c3cnn4C)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 12547189 JWAMQXPHJPGZDA-UHFFFAOYSA-N 497.629 1.696 0 40 JDAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)C[C@@H](C)O1 13097970 LWZPPFFNWXHBJB-HUUCEWRRSA-N 467.569 1.062 0 40 JDAB COc1ccc([C@H](CNC(=O)CCNC2=NS(=O)(=O)c3ccccc32)N2CCOCC2)cc1 14239605 URPDZBUFHLCPID-FQEVSTJZSA-N 472.567 1.314 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(C)n(-c4ccc(F)cc4)n3)CC2)cc1OC 15196617 KTRHKQDQPOSFEZ-UHFFFAOYSA-N 489.529 1.879 0 40 JDAB COc1ccccc1CCC(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 16013858 ALSWXTZUYFAPIE-UHFFFAOYSA-N 487.601 1.864 0 40 JDAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C(=O)Nc1sccc1C(N)=O 17017840 DHEPYLUTFROWQG-MCIONIFRSA-N 495.579 1.829 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1ccccc1Cl 19077231 LRAPOIDZVWNDKT-UHFFFAOYSA-N 465.988 1.967 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 22791834 VEJPXJAQTCXCRB-UHFFFAOYSA-N 483.544 1.493 0 40 JDAB COc1ccc(CN(C)C(=O)CN2CCN(CC(=O)Nc3cc(C)on3)CC2)c(OC)c1OC 22839191 UFHHSZQXQQGTSL-UHFFFAOYSA-N 475.546 1.224 0 40 JDAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)N1CCCC1 23742002 NFCFDNKWOHGGSE-CYBMUJFWSA-N 458.496 1.825 0 40 JDAB CCn1c(=O)[nH]c(=O)c2c(C(=O)NC3CCN(C(=O)c4ccoc4)CC3)cc(C(C)C)nc21 24467741 MSTHZBAMUSMKFV-UHFFFAOYSA-N 453.499 1.856 0 40 JDAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)ccc21 27914840 OXRYDNFCELYGJP-UHFFFAOYSA-N 477.974 1.475 0 40 JDAB COC(=O)c1nn(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(C)c1Br 48324309 CGIFCHAQHRNZTH-UHFFFAOYSA-N 493.330 1.983 0 40 JDAB COCCn1nnnc1CN(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57640544 LCNDLYRQLBPVKF-UHFFFAOYSA-N 463.498 1.530 0 40 JDAB O=C(COc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224466719 DXFUUKIOSSLUIC-UHFFFAOYSA-N 454.932 1.935 0 40 JDAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 226048391 UPCUAWAJYMXZBO-GOSISDBHSA-N 457.618 1.192 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1C 226065204 XXPHJMASNRFZKH-UHFFFAOYSA-N 497.639 1.807 0 40 JDAB Cc1cc(C)c2[nH]c(CCC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)nc2c1 257209055 BOUAKAWAQIMOCC-KPNPRUKOSA-N 478.557 1.420 0 40 JDAB CC(=O)N1CCN(C[C@]2(O)CCN(Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)CC1 257212961 CFPQCECPLJVTJE-RUZDIDTESA-N 455.603 1.680 0 40 JDAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCc3ccnn3C)CC[C@@H]2Oc2ccc(F)cc2)CC1 257281958 ORSFDHIEQHPKEI-CVDCTZTESA-N 471.577 1.952 0 40 JDAB Cc1nc2cc(CCC(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)ccc2[nH]1 257318600 VORBASTUCVYDDQ-TWWFPWMWSA-N 464.530 1.111 0 40 JDAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OC 408549750 YEUWFOJYLNWYLX-IZZDOVSWSA-N 460.224 1.764 0 40 JDAB N[C@@H]1C[C@H]2CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccccc3Cl)CCN2C1=O 594876040 AEKJOSRFHZYAOF-WMQCIHAUSA-N 452.942 1.678 0 40 JDAB Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@H](N)CC(C)C)c1 2037879772 PDFHDYDJNNDSBR-HJNYFJLDSA-N 485.581 1.650 0 40 JDAB COc1ccc(CCNC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1OC 2712542 RWALMAXZSKPKDS-UHFFFAOYSA-N 473.511 1.666 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C2=O)cc1 3356647 QSRBITZOAJILDU-HSZRJFAPSA-N 486.550 1.885 0 40 JDAB CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)N3CC[C@H](NC(C)=O)C3)[C@H](O)CC[C@H]2[C@]1(C)CO 4236702 XBUOPSRCSMOVAD-DTBQZZNTSA-N 481.634 1.804 0 40 JDAB biogenic,in-vitro COc1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 5434242 BXKRQUXKEKCQFG-LEWJYISDSA-N 470.570 1.323 0 40 JDAB biogenic,in-vitro O=C(Nc1c2c(nn1-c1ccccc1)C[S@](=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6184168 STJUEKOBTSDGFV-YTTGMZPUSA-N 486.575 1.908 0 40 JDAB C[C@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 9056654 ULPVSYJUXPXPLT-HNNXBMFYSA-N 460.494 1.563 0 40 JDAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9167014 NGYJWZYMQIQWKU-UHFFFAOYSA-N 489.579 1.371 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc3cccc(OC)c3)C2)cc1 9418967 CNGZEEPESLWRBV-PKOBYXMFSA-N 489.594 1.926 0 40 JDAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 12885530 ZIAIJGKAYMWSLZ-VDVWRRBOSA-N 484.594 1.293 0 40 JDAB biogenic Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1 12929803 NEQBPWYVWZNDGM-UHFFFAOYSA-N 450.542 1.018 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1 13138957 HHWQQFBHBXUWIE-HSZRJFAPSA-N 486.550 1.885 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC[C@@H]2CCCO2)C(C)C)cc1 13502905 AKORCAMHXUNJMK-MZKRTTBSSA-N 495.642 1.601 0 40 JDAB CSc1nc2nc(C)c(CC(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c(C)n2n1 14094576 NWASOUNRYDWKEL-UHFFFAOYSA-N 494.574 1.804 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccn4)CC3)CC2)cc1 15308058 QUSOFZDUDUBIHZ-UHFFFAOYSA-N 487.582 1.403 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1 24077694 RJHOVQSTESXNPD-UHFFFAOYSA-N 472.523 1.097 0 40 JDAB COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1 30752833 STHTYPBQNHXFCD-UHFFFAOYSA-N 491.551 1.691 0 40 JDAB O=C(Cn1c(=O)ncc2c1cnn2[C@H]1CCS(=O)(=O)C1)Nc1ccccc1C(F)(F)F 32616626 DKVDPNZBVQXFRD-NSHDSACASA-N 455.418 1.610 0 40 JDAB O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1)N1CCOCC1 205808919 SLWZIGPBHRKKDI-XMHGGMMESA-N 473.551 1.973 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 222848393 WQPBLFZIRHRIOF-UHFFFAOYSA-N 467.613 1.709 0 40 JDAB CC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 224461289 QYZBEHKDUVJQEJ-UHFFFAOYSA-N 459.575 1.862 0 40 JDAB CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21 225709192 BCMQBLAXKOQHHB-UHFFFAOYSA-N 477.608 1.989 0 40 JDAB CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 245227588 PTSGBOQKXQWMBK-SFHVURJKSA-N 478.658 1.197 0 40 JDAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC[C@H]2CCCO2)C(C)C)cc1 245229534 AKORCAMHXUNJMK-QTEQDKRBSA-N 495.642 1.601 0 40 JDAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)Cc1csc(NS(C)(=O)=O)n1 257339849 ZDMKENUSDSSTER-OAQYLSRUSA-N 490.611 1.490 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2 260858305 NFYKXCOLCIISQU-OAHLLOKOSA-N 479.530 1.874 0 40 JDAB O=S1(=O)CC[C@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575425438 YXWJISGYZHEAPN-RBUKOAKNSA-N 490.669 1.604 0 40 JDAB Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3o2)n(C)c1=O 1834175 QFOAVUNMWLCICK-UHFFFAOYSA-N 483.554 1.069 0 40 JDAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1 2649146 JSCPBZUPOHJELQ-CYBMUJFWSA-N 451.530 1.273 0 40 JDAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1 8868656 OXNWCABILHMKAM-CQSZACIVSA-N 457.961 1.753 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9128022 UAMLNRBFCCBANZ-UHFFFAOYSA-N 478.523 1.869 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9128319 AWJHPEJXXXHOQG-JHSVMATKSA-N 494.573 1.525 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1cnn(-c2ccccc2)c1 9217880 GKFBCKCGIGXTNI-UHFFFAOYSA-N 499.593 1.972 0 40 JDAB Cc1sc2nc(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)[nH]c(=O)c2c1C 9402839 FAWZDSOJCPZBSJ-UHFFFAOYSA-N 463.537 1.979 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 9464640 DQYNPOADROTWJG-QFIPXVFZSA-N 456.524 1.973 0 40 JDAB O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9658212 LMIPPHWTOGIYEK-AWEZNQCLSA-N 478.577 1.923 0 40 JDAB CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 9764221 XXWOQUFWELMMKT-FQEVSTJZSA-N 481.933 1.700 0 40 JDAB O=C(COC(=O)C[C@@H]1Oc2ccccc2NC1=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9882116 KNKGRFKSOSLBJJ-HNNXBMFYSA-N 475.255 1.890 0 40 JDAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1 10232190 UNYXQNCTSYZWEZ-SFHVURJKSA-N 466.410 1.923 0 40 JDAB C[C@@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NC[C@@H]3CCCO3)c3ccccc32)C[C@@H](C)O1 10460708 OOWXZQQJXLOVCK-KURKYZTESA-N 477.583 1.346 0 40 JDAB O=C(NCC(=O)N1CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12391653 QXPOGECCKBELOT-UHFFFAOYSA-N 451.574 1.221 0 40 JDAB CNC(=O)c1ccc(CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C2CC2)cc1 12797317 CGUGEUUEAFNALU-UHFFFAOYSA-N 457.552 1.872 0 40 JDAB CCCCN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720029 WUHFDZOHAIMMGZ-MRXNPFEDSA-N 499.568 1.732 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)N[C@@]23C(=O)Nc2c(C)cc(C)cc23)c1 16027033 NCKZGICWWDVGEJ-DJJPGOOVSA-N 452.511 1.960 0 40 JDAB biogenic CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1 20032177 SGKFJVZWSSRGND-QGZVFWFLSA-N 481.596 1.450 0 40 JDAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc(CCC(=O)O)c1=O 22799534 VZAQISKIIMVFQE-UHFFFAOYSA-N 451.814 1.772 0 40 JDAB CCCCS(=O)(=O)N1CCN(c2nc3cc4c(cc3c(=O)n2CCC)OCCO4)CC1 28555978 KJFOZPSOCRQJDT-UHFFFAOYSA-N 450.561 1.830 0 40 JDAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 31807641 VBNGNXQFJBTRSI-NSHDSACASA-N 460.434 1.430 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)cc3C)[C@H]2SC1 33771932 VIOHAEUPVFQPIE-JVAXNHSRSA-N 476.433 1.073 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1 35338669 UBWDOLDYFUFBQI-UHFFFAOYSA-N 450.517 1.398 0 40 JDAB COc1cccc(CN(C[C@H]2CCCO2)C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 58015209 ITXYEISSANENDI-PKOBYXMFSA-N 463.556 1.368 0 40 JDAB COC(=O)N1CCC(NC(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)CC1 58158649 UOGQDJVONBJFLN-UHFFFAOYSA-N 458.519 1.803 0 40 JDAB COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1 59488279 WSQJLICIZBQLSJ-UHFFFAOYSA-N 470.526 1.225 0 40 JDAB CCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 72260164 DUXOTSAUNXUOLS-UHFFFAOYSA-N 475.347 1.293 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 95115750 FRZXJZPCLKMHAP-XHOYROJHSA-N 467.909 1.934 0 40 JDAB CCOC(=O)Cn1/c(=N/C(=O)c2c(OC)cccc2OC)sc2cc(S(N)(=O)=O)ccc21 100877671 DUFASVWLXSLIEB-XDOYNYLZSA-N 479.536 1.672 0 40 JDAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O2)cc1 225511816 RKKKDHAJVVYFJX-CNSORXHKSA-N 469.538 1.487 0 40 JDAB biogenic,in-vitro CN(C)CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)cn1 225928391 VICWARJSBZKCKU-UHFFFAOYSA-N 454.499 1.891 0 40 JDAB NC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccccc1OCCN1CCCC1=O 257224607 FCNPIWIXFHOECV-OAQYLSRUSA-N 450.539 1.500 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408668057 USXZJJYNCJJUFW-GAMLAWPCSA-N 453.495 1.958 0 40 JDAB O=C(O)CCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575424912 CDRLQZLJGUVELO-ZDUSSCGKSA-N 467.949 1.861 0 40 JDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 604419278 FWLTZHVCPBKINQ-WIWWCEQTSA-N 476.533 1.382 0 40 JDAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)cc(OC)c1OC 2386829 CBEJIHUIOADYFS-UHFFFAOYSA-N 494.555 1.063 0 40 JDAB Cc1cc(C)n2c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nnc2n1 2653297 WIIDGQWPOZCSOK-UHFFFAOYSA-N 474.591 1.611 0 40 JDAB CCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 8621464 ROJWFFKHTLSOCS-IBGZPJMESA-N 455.536 1.518 0 40 JDAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 9491028 RRUSLJNHOVUWSP-LJQANCHMSA-N 487.578 1.746 0 40 JDAB CC(=O)[C@H](Sc1nc(-c2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C 9517524 GPTNIYJJYFUFIT-AWEZNQCLSA-N 461.931 1.486 0 40 JDAB COc1ccc(OCc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2C)cc1 9713602 BNXDIUAYIPGZLH-UHFFFAOYSA-N 458.500 1.145 0 40 JDAB CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OCC)=C(N)Oc3cc(C)n(CC)c(=O)c32)c2ccccc21 9743009 CGFUACSGYWLKFF-RUZDIDTESA-N 481.505 1.498 0 40 JDAB CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 9764201 FOOLINQDFUFPBF-QHCPKHFHSA-N 471.579 1.996 0 40 JDAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nnc1-c1ccncc1 9871892 UHAHKLAKTKWQMN-UHFFFAOYSA-N 498.634 1.991 0 40 JDAB CCCn1c(CCC(=O)NCc2nncn2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12525723 DOHRNDXTZBLKJK-UHFFFAOYSA-N 459.576 1.608 0 40 JDAB O=C(OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)C1=CN2CCS(=O)(=O)N=C2C=C1 12940766 DGNZXZVJJBGIIK-UHFFFAOYSA-N 484.987 1.087 0 40 JDAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N[C@H]1CCS(=O)(=O)C1 13075070 ZRMSELUZBWHTAJ-PMACEKPBSA-N 474.535 1.371 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1cccc(OC)c1 13691745 KWCSMFLKEVQTTQ-UHFFFAOYSA-N 468.553 1.681 0 40 JDAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C1 14232892 NCPNSJGILGCWFW-MRXNPFEDSA-N 499.545 1.885 0 40 JDAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5S(C)(=O)=O)CC4)ncnc32)cc1 15883992 WLDSTWDADAUKFF-UHFFFAOYSA-N 477.550 1.885 0 40 JDAB CCn1cc(C(=O)N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839125 ALIVTOKENWKDTR-FQEVSTJZSA-N 492.580 1.212 0 40 JDAB COc1ccc(OC)c(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 19551799 IDSNVHCDWPBMGP-UHFFFAOYSA-N 491.566 1.543 0 40 JDAB Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)c1 19821017 MXBIVXHPNNVSLB-QHCPKHFHSA-N 481.572 1.920 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1C 20009178 NTQJEOQCDJJUMX-JOCHJYFZSA-N 475.611 1.732 0 40 JDAB COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 20033430 HOEBLJCBNIXJOD-UHFFFAOYSA-N 460.961 1.848 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(c3ccccc3)c3ccccc3)CC1)n2CCO 20573136 SIDVJOKCLJCJOP-UHFFFAOYSA-N 460.538 1.327 0 40 JDAB CCN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22116291 XBDQXKRJKZNVEV-ZHACJKMWSA-N 454.508 1.838 0 40 JDAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1 22386146 KWQASQLVNGMXFA-GOSISDBHSA-N 452.559 1.634 0 40 JDAB Cc1ccccc1Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O 22406139 OFUMYQUHXHCUBM-UHFFFAOYSA-N 450.543 1.455 0 40 JDAB Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2 23144439 MKELFZZMKPGROS-UHFFFAOYSA-N 475.508 1.577 0 40 JDAB CC[C@@H](C)NC(=O)CN1CCN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1 29453389 DCCJHZLOOJLFDG-MRXNPFEDSA-N 459.616 1.786 0 40 JDAB C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C[C@@H](C)O1 35590493 FKRHWGOEILALKZ-KZNAEPCWSA-N 463.542 1.609 0 40 JDAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)NCCc2ccccc2)CC(=O)N3)C1 36069589 AVSUBFDOBAGCCF-IRXDYDNUSA-N 467.526 1.334 0 40 JDAB COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1)C(=O)OC 36569768 KKFYYBMTFUVOEY-RHSMWYFYSA-N 465.304 1.934 0 40 JDAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)ccc1C 40024822 LXSRNRFEOCRVAA-OALUTQOASA-N 493.674 1.637 0 40 JDAB CCOc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C(C)C)C2)cc1S(=O)(=O)N1CCOCC1 40073833 HWTJUGVWIRMJBP-QGZVFWFLSA-N 467.588 1.939 0 40 JDAB O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1)N1CCOCC1 96316487 FEIWGDKESIVKQB-IBGZPJMESA-N 487.651 1.964 0 40 JDAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 222648283 MPZIJDQXIPKHIO-UHFFFAOYSA-N 495.623 1.689 0 40 JDAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222865183 BRURUSGHAAWBHO-HNNXBMFYSA-N 459.524 1.393 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224043328 PQNKZWGPADTWOD-INIZCTEOSA-N 473.551 1.783 0 40 JDAB Cc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2 257252277 JUEWGEHSLZIHPE-RDPSFJRHSA-N 481.553 1.771 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 3444454 MRSOOIDRFCRZFM-HSZRJFAPSA-N 452.467 1.658 0 40 JDAB CC(C)CCNC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 8692380 ZTNSCOIKDLGDKM-UHFFFAOYSA-N 457.524 1.642 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)NC(=O)N[C@H]1CC 8752809 UDDDGLABXYWCBA-INIZCTEOSA-N 479.555 1.927 0 40 JDAB O=C(COC(=O)COc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9335129 AWCDPUBDVAVZCB-UHFFFAOYSA-N 468.915 1.922 0 40 JDAB Cc1cc(C)n(CCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)n1 9379245 UOFFNOLYRILGQJ-UHFFFAOYSA-N 491.614 1.178 0 40 JDAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3c(NCCO)nc4ccccc43)CC2)cc1 9540563 VKVUFQAPRWKEMT-UHFFFAOYSA-N 487.582 1.581 0 40 JDAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)C1=O 9963768 INIRTKFGGVWXNJ-QFIPXVFZSA-N 492.529 1.880 0 40 JDAB CCCn1c(N)c(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O 9984854 LINHQKHFLWSKRH-UHFFFAOYSA-N 450.879 1.118 0 40 JDAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccccc1 10793373 VFCJVAGSZDMQGL-UHFFFAOYSA-N 466.943 1.877 0 40 JDAB C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12865192 IMSLYLYFBKDEEF-CRAIPNDOSA-N 451.545 1.508 0 40 JDAB COc1ccccc1CCNC(=O)N(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13117815 SCFVDWDESQYZBE-UHFFFAOYSA-N 494.552 1.023 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccncc2)CC1 13128502 FQHNKTCEDOLNMM-UHFFFAOYSA-N 485.566 1.513 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(OC)c(OC)c2)cc1 13371724 ZHOLMJVVANUTMJ-PXNSSMCTSA-N 455.554 1.442 0 40 JDAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@H]1CCS(=O)(=O)C1 14671268 KYDOUVYBARGHEF-INIZCTEOSA-N 480.564 1.873 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(C)cc2Br)c1=O 15554088 SMGGBWLETSKTMW-UHFFFAOYSA-N 480.363 1.548 0 40 JDAB Cc1ccc(C)c(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)N(C)C)c1 19867452 LYHNSAUPQZYPSX-UHFFFAOYSA-N 468.601 1.951 0 40 JDAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1 20611671 PMFKKVJEXDPCGE-NRGSMNHXSA-N 462.506 1.108 0 40 JDAB biogenic CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1 22908862 VTQPVUIAMLXUTJ-UHFFFAOYSA-N 471.583 1.753 0 40 JDAB NS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1 23011904 PCAVJWMZELOEPQ-UHFFFAOYSA-N 497.371 1.620 0 40 JDAB Cc1cc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)n2ncnc2n1 30868981 LVJGMKPNZYJNMI-UHFFFAOYSA-N 458.526 1.831 0 40 JDAB CCN1CCN(Cc2ccc(NC(=O)C(=O)NCc3ccc(Cn4cncn4)cc3)cc2)CC1 32937338 UXMZMVLVNPGJEZ-UHFFFAOYSA-N 461.570 1.719 0 40 JDAB COc1cccc(Nc2nnc(SCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)s2)c1 35362640 ZSYSRTWGIGSVRU-UHFFFAOYSA-N 492.627 1.385 0 40 JDAB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414790 WEKOQFFUBJMYPY-HXUWFJFHSA-N 452.515 1.479 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)Nc3nccs3)C2)cc1 95471246 UUDYOBGFJMRNTE-KGLIPLIRSA-N 452.558 1.696 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 101452038 FWEUDIBXLLHASB-IFOBJOEFSA-N 475.501 1.483 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 105381615 ZOBOOOFWKKFYKT-PMZGDVKGSA-N 463.490 1.334 0 40 JDAB biogenic CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1 222540793 SAOPDHZWEVUSPJ-MRXNPFEDSA-N 451.570 1.943 0 40 JDAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224424627 BTIHLWADRJDPTG-UHFFFAOYSA-N 495.623 1.920 0 40 JDAB CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(N)=C(C)[C@H](O)[C@]1(C)O 239235362 VVQPQMFPGLLGTE-NHPYYZCISA-N 732.953 1.671 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)cc1 408608611 RNRBULNXVSZXPI-UHFFFAOYSA-N 463.556 1.348 0 40 JDAB O=C(NC[C@]1(O)CCN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O)c1cscn1 585270590 MZXBPAFLOFUGOY-ZJSXRUAMSA-N 488.610 1.262 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)CN2CCC[C@@H](NC(=O)c3cc4ccccc4o3)C2)cc1 1657678793 BVLRBTDJMLZGMN-QGZVFWFLSA-N 456.524 1.913 0 40 JDAB Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(=O)n(-c2ccccc2)n1C 3412492 KYJAUAADIVMOSW-RUZDIDTESA-N 491.504 1.661 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C[C@H](NC(C)=O)c1ccccc1 9439048 HXROHGJBPNIBNU-SFHVURJKSA-N 477.539 1.695 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(N2CCCC2=O)cc1 9550021 YHNICIKLMUKATQ-UHFFFAOYSA-N 486.550 1.714 0 40 JDAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC[C@@H]3CCCO3)[nH]c2=O)cc1OC 9599494 DIUUVDJYABOPTD-LBPRGKRZSA-N 463.516 1.009 0 40 JDAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1C 9600479 GAGGAOUZZOPVHP-OAQYLSRUSA-N 475.567 1.216 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2 10188096 CICWDAJSZOVXAR-UHFFFAOYSA-N 451.932 1.951 0 40 JDAB C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 12794299 FKSSWVRCUJIJMM-NXHRZFHOSA-N 461.540 1.576 0 40 JDAB COC(=O)C1CCN(C(=O)C2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)CC1 12864887 ZFPDJLFLTOCCBJ-KRWDZBQOSA-N 479.599 1.312 0 40 JDAB biogenic COc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(Cl)c1OCC(N)=O 12920784 SWBWBSMVICWCQY-UHFFFAOYSA-N 495.985 1.976 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3C)S(C)(=O)=O)CC2)cc1 13003497 CCIOJWYNNRSWNX-UHFFFAOYSA-N 465.597 1.603 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 13041773 CYHACOVMSOLQCX-HRAATJIYSA-N 451.545 1.134 0 40 JDAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13302405 VWCVUHYRRHONCE-RFBJODPTSA-N 485.873 1.153 0 40 JDAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565704 XCFCZOKVCLXDLL-OAQYLSRUSA-N 465.533 1.585 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc2n(C)c(=O)c3ccccc3n12 16680789 QBMMDMSLXNAIQS-AWEZNQCLSA-N 451.508 1.972 0 40 JDAB COCCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851587 JGHQEVVHMWWTOT-OAQYLSRUSA-N 486.544 1.687 0 40 JDAB Cc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1C 29990353 DJWKLERSCGJTOL-OAQYLSRUSA-N 494.577 1.882 0 40 JDAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c1=O 32810212 XABAQHZSKVSGRR-UHFFFAOYSA-N 484.601 1.858 0 40 JDAB COCCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 44841069 XHXGOHGFSCWSIJ-UHFFFAOYSA-N 454.502 1.688 0 40 JDAB O=C([C@@H]1COc2ccccc2O1)N1CCN([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 101312714 FWUOLVFEEXIWFJ-PXNSSMCTSA-N 455.898 1.956 0 40 JDAB CN1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 253401980 NUVICKZXETWTCV-FUDKSRODSA-N 468.598 1.520 0 40 JDAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 257279846 OIKOXMYMCXOOQY-AREMUKBSSA-N 450.583 1.981 0 40 JDAB COc1ccc(N([C@@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 409146149 JXKXGXRZVBULEL-AWEZNQCLSA-N 455.558 1.884 0 40 JDAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(S(=O)(=O)c2nccn2C)CC1 585322210 AMNJGIIIBOCGGN-UHFFFAOYSA-N 456.524 1.658 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)CCc2ccccc2)CCCCOC[C@H](O)[C@@H]1O 643584582 FILINZPCFJBPLA-FIXSFTCYSA-N 450.576 1.234 0 40 JDAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8721274 AFDLIWJQYHXOFP-UHFFFAOYSA-N 477.558 1.955 0 40 JDAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9412099 ONEYSPKQDYABCV-VWLOTQADSA-N 475.505 1.723 0 40 JDAB CCOC(=O)N1CCN(C(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2C)CC1 9638445 AMYVLXJSILGEPG-UHFFFAOYSA-N 451.545 1.819 0 40 JDAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O 9730329 DADIWRIJMWRULY-BDTHFCNKSA-N 474.583 1.632 0 40 JDAB CCCCN(C(=O)COC(=O)c1c[nH]nc1-c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O 9746891 MACSECMLIMIAGF-UHFFFAOYSA-N 468.514 1.909 0 40 JDAB O=C(NCc1ccco1)[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12950467 ZSYVKXQQWWBYNM-IBGZPJMESA-N 495.001 1.547 0 40 JDAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1 13116936 WCTQXCNPMSOEQL-CJAUYULYSA-N 469.586 1.832 0 40 JDAB CCOc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)cc1 20111581 IFIABLZAUQMXPZ-IBGZPJMESA-N 467.478 1.945 0 40 JDAB biogenic CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)CC1 20503638 VKWXIDKXGZEVDH-UHFFFAOYSA-N 474.949 1.410 0 40 JDAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc21 21241973 JYSROLVWLITDBN-IRXDYDNUSA-N 462.524 1.300 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22779697 AVBVPMPFNOJENT-RUZDIDTESA-N 479.537 1.421 0 40 JDAB CCOc1ccc(NC(=O)CN2CCN(Cc3cc(C)on3)CC2)cc1S(=O)(=O)N1CCCC1 22782029 MIRMTZJKDOCDNN-UHFFFAOYSA-N 491.614 1.923 0 40 JDAB CN1CCN(CCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)CC1 22829804 NQFBQQZBMWJBGK-QFIPXVFZSA-N 458.584 1.397 0 40 JDAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 22900866 ISKSYFLTXCFSIQ-LJQANCHMSA-N 489.550 1.625 0 40 JDAB Nc1nc(CN2CCN(C(=O)CNC(=O)c3cccc(OC(F)F)c3)CC2)nc2ccccc12 24974025 NCVWYFAOPMBFBM-UHFFFAOYSA-N 470.480 1.888 0 40 JDAB CCOC(=O)C1=C(Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)NC(=O)N[C@@H]1c1ccco1 31646274 UDQQXJQXHUICBS-LJQANCHMSA-N 478.527 1.343 0 40 JDAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n([C@H]2CCS(=O)(=O)C2)n1 32736047 REPMUQSGJIILPB-INIZCTEOSA-N 452.558 1.588 0 40 JDAB Cc1ccc(-c2cc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325723 VJUQNKNRKCPLQC-MSOLQXFVSA-N 465.597 1.786 0 40 JDAB CCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](C)N3C(=O)c4ccc(C)cc4C3=O)c2)CC1 95955007 LOKVXGBLVURHEK-QGZVFWFLSA-N 484.578 1.944 0 40 JDAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O 97664341 WXNJVLYXCKMXFD-PZSRYKBRSA-N 475.465 1.021 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(=O)[nH]c1=O 101835660 WCJGNLMANDZADU-HZPDHXFCSA-N 461.563 1.473 0 40 JDAB COCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222936748 USZZIIDWPWZXQQ-LJQANCHMSA-N 491.610 1.637 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccc(F)cc1 225191408 ZXVCWTWZHHMUEI-UHFFFAOYSA-N 466.531 1.983 0 40 JDAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C(=O)N1Cc1ccccc1F 225390005 FARHUPQRDMLKLN-OFNKIYASSA-N 460.509 1.933 0 40 JDAB biogenic,in-vitro CCS(=O)(=O)N(CC(=O)Nc1nnc(SCC(=O)OC)s1)c1ccc2c(c1)OCO2 225724658 OTBIZORSJHAVPA-UHFFFAOYSA-N 474.542 1.327 0 40 JDAB O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CCCn2cncn2)CCO1)N1CCOCC1 585284484 LHGKJDRREMNOCR-QHCPKHFHSA-N 475.521 1.123 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(Cc1cncn1C)C2 1549168415 WHWWBDKOCFWJGW-JOCHJYFZSA-N 450.587 1.397 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(S(=O)(=O)c1cccnc1)C2 1549168772 ZDIPLRNZUWWCCI-NRFANRHFSA-N 484.578 1.332 0 40 JDAB Cc1nc2c3ccccc3nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2n1 2968910 YJPZDFPPTMLVAP-UHFFFAOYSA-N 456.553 1.684 0 40 JDAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1 4400389 WJLXAGMSMSQUKX-NRFANRHFSA-N 451.506 1.634 0 40 JDAB CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1=O 8704859 SVCIDGCVCFGSME-QFIPXVFZSA-N 488.522 1.918 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9086709 VWCVUHYRRHONCE-TWHPPBISSA-N 485.873 1.153 0 40 JDAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CN1Cc1ccco1 9464703 WMMFMYLNGVOEDK-LJQANCHMSA-N 457.552 1.650 0 40 JDAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCC(=O)NC(C)(C)C)c2)S1 9536668 LDARFGCFEYIUIS-INIZCTEOSA-N 461.588 2.000 0 40 JDAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 13573326 VEPWKNYQCGCHHZ-ZCQATVAHSA-N 463.332 1.234 0 40 JDAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1 13729665 MANWDJKGIQCYBB-UHFFFAOYSA-N 458.558 1.353 0 40 JDAB NC(=O)[C@H]1CCCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 14252581 MGQRWJBBBHOCGB-PKOBYXMFSA-N 473.551 1.071 0 40 JDAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccc(F)cc1)c1nccn1C 14404524 UUBQAESLTHSQSO-LJQANCHMSA-N 461.519 1.438 0 40 JDAB O=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)N2C1)c1cccs1 15707876 ZIBWMWOJZWQVSA-TYPHKJRUSA-N 481.622 1.548 0 40 JDAB biogenic,in-vitro CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20033042 XMPYJQPRNYRKBH-UHFFFAOYSA-N 465.597 1.628 0 40 JDAB Cc1noc(C)c1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 22394800 LLEUIFJREJUZBQ-UHFFFAOYSA-N 464.544 1.330 0 40 JDAB Cc1c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CCCN1CCOCC1 22409222 IENYOZXQOXJTJR-UHFFFAOYSA-N 468.533 1.676 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 22921622 WVFXYUQPEQMHIM-UHFFFAOYSA-N 498.049 1.303 0 40 JDAB COC(=O)CC[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(F)c1F)C(=O)OC 36594118 PWFQCDPWDYSJFN-FZKQIMNGSA-N 454.405 1.979 0 40 JDAB CCOCCn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952920 NEVUVGKRCRQHNE-UHFFFAOYSA-N 464.929 1.575 0 40 JDAB O=C1N[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21 96117235 OHNNDNISTAZOPD-SFHVURJKSA-N 476.942 1.314 0 40 JDAB CCOc1ccc(CC2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 100742875 PWNCOATXLAOFTP-PMACEKPBSA-N 492.576 1.946 0 40 JDAB CN1CCN(Cc2ccccn2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccn3)cn12 107189395 JHLBFBVLZGFULU-QFIPXVFZSA-N 456.554 1.981 0 40 JDAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 223998769 NWAHUSUVZQWBMG-UHFFFAOYSA-N 477.590 1.629 0 40 JDAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(N2CCCC2=O)cc1 224470874 ZTJBPCYCUXRYPA-UHFFFAOYSA-N 473.551 1.643 0 40 JDAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 247851162 ROWZHUMUOLCXDE-FOUBCARRSA-N 457.870 1.527 0 40 JDAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)c1 408665290 DLXQKADSFVSAES-INIZCTEOSA-N 455.467 1.687 0 40 JDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3ccccc3C(=O)N2)CC[C@@H]1O 514287575 NGGQNDICRAPUEY-HKWIXDGRSA-N 489.569 1.602 0 40 JDAB Cc1ccc2nc(COCC(=O)N3C[C@H](CC(N)=O)[C@H](OC(=O)c4ccccc4)C3)[nH]c2c1 643586853 GCXSFRUCXQQPOV-FXAWDEMLSA-N 450.495 1.947 0 40 JDAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc(-n5ccnc5)cc4)CO[C@H]23)cc1 4147823 QKDZSCGKVFOABS-FNAHDJPLSA-N 489.492 1.797 0 40 JDAB biogenic,in-vitro O=C(C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)N[C@@H](CO)C(=O)O 8764438 PEDSQHQJNRMDGX-IHPCNDPISA-N 459.930 1.206 0 40 JDAB biogenic NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9120383 GMSMPQIOCMLLTB-SFHVURJKSA-N 450.948 1.453 0 40 JDAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1S(=O)(=O)N1CCOCC1 9217711 UABDKJMNQHAHAG-UHFFFAOYSA-N 450.517 1.321 0 40 JDAB CC(C)CN(C(=O)CN(C)CC(=O)N[C@@H](C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9317591 IEJIYCITNDVXCA-SFHVURJKSA-N 486.617 1.573 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c1 9349108 XIFJOAXBUZAOPM-HSZRJFAPSA-N 491.614 1.976 0 40 JDAB CCn1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)c(=O)c2cc3c(cc21)OCO3 9435840 GUTWVNVGJXQLRT-DOTOQJQBSA-N 465.506 1.588 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCC2=CCCCC2)cc1 9576508 VWSBYNHOFDMERK-HXUWFJFHSA-N 465.572 1.555 0 40 JDAB CN(CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Cc1ccc2c(c1)OCO2 9577055 ATKFAPNZZIGIPV-NTEUORMPSA-N 457.552 1.992 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NC[C@@H]2CCCO2)c(C)c1 9746124 TWJGHWCCLJOTRA-PMACEKPBSA-N 465.616 1.957 0 40 JDAB Cc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 10128870 XOOOCMJSEFWTPD-UHFFFAOYSA-N 455.378 1.875 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccccc1 12771828 JEMTWORXVLEDDL-LPHOPBHVSA-N 474.535 1.859 0 40 JDAB COc1ccccc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C1=O 13041037 HEKDBJABHUBWKA-LJQANCHMSA-N 457.552 1.950 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1 13636426 UDVMTZNAXNUCPS-OAQYLSRUSA-N 469.973 1.818 0 40 JDAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(C)CCc1ccncc1 13693474 ZFJWTJUOPLCGQM-UHFFFAOYSA-N 453.542 1.410 0 40 JDAB O=S(=O)(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F 15786573 HKENTMMZXPIQNI-UHFFFAOYSA-N 463.503 1.534 0 40 JDAB CC(C)NC(=O)c1ccc(Cn2c(SCC(N)=O)nc3cc4c(cc3c2=O)OCO4)cc1 16839966 ZYDAWLOAKQADDQ-UHFFFAOYSA-N 454.508 1.889 0 40 JDAB C[C@@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 40049372 MPVSJCCUTRBBJR-GOSISDBHSA-N 464.522 1.628 0 40 JDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)O2 44857178 SINLAIPTXBQNRF-LIRRHRJNSA-N 452.554 1.803 0 40 JDAB O=C(O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 207082141 JKTMZICCPXRFGQ-CENDIDJXSA-N 493.557 1.403 0 40 JDAB O=C(O)c1[nH]c(=O)n(-c2ccc(I)cc2)c(=O)c1CN1CCCCC1 222666384 WEYCRVVSEREVER-UHFFFAOYSA-N 455.252 1.815 0 40 JDAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 223749966 FVUIGUUMIYFJEU-INIZCTEOSA-N 461.540 1.961 0 40 JDAB Cn1c(O)c(C(c2ccccc2F)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409103757 FQBJECXXFCRGGO-UHFFFAOYSA-N 450.517 1.950 0 40 JDAB CNC(=O)C12CCCCN(C(=O)CN3CCOCC3)CCOc3ccccc3C(=O)N(CC1)CC2 643574090 BIUKQARUENJRRN-UHFFFAOYSA-N 486.613 1.379 0 40 JDAB O=C(CN1CCC[C@@]2(CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)C1)N1CCCC1 2056224066 QHJAREQOIUFPKH-HSZRJFAPSA-N 463.600 1.947 0 40 JDAB O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3296635 PUQFEOUWMIPOND-PXDATVDWSA-N 481.574 1.682 0 40 JDAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 3459052 YJRBLOWSUQMBCN-UHFFFAOYSA-N 469.610 1.679 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2c(C)cccc2C)cc1 4374594 JUYKHSPBHLPQMQ-HXUWFJFHSA-N 489.594 1.919 0 40 JDAB COc1ccc(OC[C@H](O)Cn2c(OC(=O)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 6444878 ONUORXANLWNLMW-OAHLLOKOSA-N 466.450 1.091 0 40 JDAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 9127975 UVJQXGPXXMTQTR-ZDUSSCGKSA-N 461.496 1.661 0 40 JDAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCNS(=O)(=O)c1cccs1 9884749 UPKRDKZBAFRJLT-UHFFFAOYSA-N 462.527 1.377 0 40 JDAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCc1ccc2c(c1)OCO2 10150145 JORDDGWNEFKJIY-AWEZNQCLSA-N 494.497 1.437 0 40 JDAB CSCC[C@H](NC(=O)c1ccccc1C)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 12566113 VRYJLTIRJFJHTO-SFHVURJKSA-N 479.580 1.676 0 40 JDAB CCOc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)N1CCOCC1 12775597 GMRFBONYXUBOEM-UHFFFAOYSA-N 489.550 1.860 0 40 JDAB C[C@H](OC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12793197 VVNAWPXXIXWLQX-NONVJHHQSA-N 477.539 1.147 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c(=O)[nH]c1=O 12848706 ABTWUMYMFPECBM-UHFFFAOYSA-N 484.557 1.698 0 40 JDAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)C1=O 12863657 NIGRIWAJQXXSQC-NTKDMRAZSA-N 485.562 1.751 0 40 JDAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCCN(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)C1 13004272 JXBKGFKWFXTZRY-MKXGPGLRSA-N 450.671 1.440 0 40 JDAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2OC)n1N)[C@H]1CCS(=O)(=O)C1 13069417 HCUWXTAUAKCANF-KGLIPLIRSA-N 453.590 1.574 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCCc1ccccc1 13097194 UZIMMAQDHSCIIH-UHFFFAOYSA-N 459.568 1.513 0 40 JDAB COc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13150936 HHNYUJMOJUKBFD-QGZVFWFLSA-N 495.985 1.955 0 40 JDAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)CC1 13164505 MAJMLKMXZDWAOQ-ZDUSSCGKSA-N 450.517 1.204 0 40 JDAB COc1cc2c(c3oc(=O)c(CC(=O)N(C)CC(=O)N4CCN(C)CC4)c(C)c13)CCC(C)(C)O2 13693745 GZBOOHKUFWSDTG-UHFFFAOYSA-N 485.581 1.989 0 40 JDAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 14095856 QRLNFBAJLXGQQC-UHFFFAOYSA-N 461.478 1.378 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O 14624419 JBUXABQWKLBNRL-UHFFFAOYSA-N 489.548 1.590 0 40 JDAB N=C1N(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC(=O)N1c1ccc(Cl)c(Cl)c1 16855410 QOMZEHZMSIWRHC-UHFFFAOYSA-N 493.355 1.640 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c(N4CCCCCC4)ncnc32)cc1 16913736 VQKFIJMCNURXHH-UHFFFAOYSA-N 471.587 1.887 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2c(C)cc(C)cc2C)c(=O)[nH]c1=O 18401770 HYXOQFJDDWREEV-UHFFFAOYSA-N 490.557 1.446 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC 20809458 IFJBRKYRKLFSKZ-UHFFFAOYSA-N 477.539 1.420 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1F 22784362 YBORMIHMFVATJG-UHFFFAOYSA-N 462.529 1.929 0 40 JDAB COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 22934650 DPZPBKRNIGPHCX-UHFFFAOYSA-N 474.627 1.953 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nnnn2-c2ccccc2)CC1 23955519 JTHZBNWJQLHKFU-UHFFFAOYSA-N 456.528 1.330 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 24760530 JTPONJWRKWAJPV-FOIQADDNSA-N 459.524 1.907 0 40 JDAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN([C@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)O 36359850 ZMIIHOQGDXFGFR-YCRPNKLZSA-N 479.555 1.055 0 40 JDAB O=C(CN1CCN(C(=O)Cn2nnc(COc3ccccc3)n2)CC1)Nc1ccccc1Cl 36446997 JVYKMJGGQVQUFY-UHFFFAOYSA-N 469.933 1.688 0 40 JDAB O=C(Cn1cnc2nc(N3CCOCC3)sc2c1=O)N1CCN(c2ccccc2F)CC1 45970481 ZFCPOFAMDCLLSP-UHFFFAOYSA-N 458.519 1.178 0 40 JDAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)cc1 48303325 FHBWFUROZVWLIL-GFCCVEGCSA-N 458.949 1.422 0 40 JDAB CCOc1ccc(CN2CCN(C(=O)CNC(=O)c3c(Br)nn(C)c3N)CC2)cc1 72272264 NUDUVKGHJXGCOL-UHFFFAOYSA-N 479.379 1.238 0 40 JDAB COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cccc(OC)c3O)c(=O)n12 100870376 DJUPRGIZJFQBAK-KZELHOSLSA-N 452.488 1.573 0 40 JDAB COc1ccc(Cl)cc1NC(=O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1 409003052 QZRKSPUURPYSEV-UHFFFAOYSA-N 462.890 1.446 0 40 JDAB COc1ccc([C@@H](CC(=O)NC2CCC3(CC2)NC(=O)NC3=O)c2oc(C)cc(=O)c2O)cc1 1547138554 NCTPBXNQCDZTDF-JQOCKAFUSA-N 469.494 1.821 0 40 JDAB biogenic CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(Cc1ccnn1C)C2 1549166315 CQNNJEGOZVTPND-JOCHJYFZSA-N 450.587 1.397 0 40 JDAB C[C@H](O)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@H](C)O)cc(OC(=O)[C@@H](C)O)c3c2=O)cc1 2060990620 JORKVDPHHXANGV-RWMBFGLXSA-N 486.429 1.319 0 40 JDAB NC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1 662356 BKDZYRWNOUJBDY-HNNXBMFYSA-N 461.341 1.967 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 807123 GFKIHACFFOITCC-UHFFFAOYSA-N 494.533 1.242 0 40 JDAB O=C(C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)C(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 3418360 ZJJVCUAYPCXBBY-IAGOWNOFSA-N 458.492 1.546 0 40 JDAB OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 4962268 LPPGGROADOAFKY-NRSFXHEJSA-N 476.161 1.779 0 40 JDAB Cc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 8598835 RUSZUVSGUVNCEH-OAHLLOKOSA-N 455.540 1.390 0 40 JDAB Cn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 8896526 IQNXSCVGDYANBZ-UHFFFAOYSA-N 466.589 1.167 0 40 JDAB COc1ccc(NC(=O)CSc2nnc(C3CC3)o2)cc1S(=O)(=O)N1CCOCC1 9514569 OCIWCAQWGIQSPN-UHFFFAOYSA-N 454.530 1.707 0 40 JDAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9982990 ZTPBZVFQWNAZAN-HKWRFOASSA-N 496.549 1.284 0 40 JDAB Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)cn23)n(C)c1=O 10233456 FFUDBNGHKSGRDI-UHFFFAOYSA-N 478.534 1.451 0 40 JDAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CCN(C[C@H]2CCCO2)CC1 12686580 HNMKLWPFAIIRMO-HXUWFJFHSA-N 487.578 1.831 0 40 JDAB O=C(CSc1nnc(-c2ccc[nH]2)o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12862426 JFONJCPQYQUZLB-KRWDZBQOSA-N 455.496 1.668 0 40 JDAB COc1cc(C(=O)N2CCN(Cc3cccs3)CC2)ccc1OCC(=O)N1CCOCC1 13108749 CKRFLPPIDCDOKS-UHFFFAOYSA-N 459.568 1.952 0 40 JDAB C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 13127515 CXUQSCCJLYENQV-ZDUSSCGKSA-N 454.549 1.710 0 40 JDAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)C1=O 14253250 ABOJBXOZLAWSIZ-CPJSRVTESA-N 458.474 1.886 0 40 JDAB Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 17012705 AOXDPTNQGXSDAB-UHFFFAOYSA-N 495.447 1.810 0 40 JDAB COC(=O)[C@H]1SC[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)CC(=O)N21 20385609 GZUPUCRLNRXLLD-QMTHXVAHSA-N 452.842 1.451 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC 27361504 ICUSXFRQTAEARQ-UHFFFAOYSA-N 491.566 1.810 0 40 JDAB Cc1ccc(OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c(S(=O)(=O)N(C)C)c1 48341601 QAUCVOLHRLEWKV-AWEZNQCLSA-N 467.569 1.249 0 40 JDAB Cc1cccc(Cn2c(N3CCN(C(=O)c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 72260220 SZUUHNXEOMPUAW-UHFFFAOYSA-N 458.522 1.742 0 40 JDAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H]([C@H](C)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 105381621 ZOBOOOFWKKFYKT-FYNOMUEKSA-N 463.490 1.334 0 40 JDAB biogenic CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225430073 ORQINJCDHHGWLS-HNNXBMFYSA-N 479.530 1.526 0 40 JDAB CCN(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 226070327 GTRMDYHJMLFYHN-UHFFFAOYSA-N 483.612 1.417 0 40 JDAB O=C(O)COCC(=O)N[C@@H]1C[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257237501 HGUQUWOZQRHONE-CHOVIJNXSA-N 474.941 1.865 0 40 JDAB C[C@@]1(C(=O)N2CCOCC2)CN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)CCO1 257274052 NJIYAEQLHXPOCF-QFIPXVFZSA-N 462.547 1.761 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C)CC1=O 408654043 JFDXDDVHHPSWGM-HNNXBMFYSA-N 455.467 1.687 0 40 JDAB Cc1ccccc1OCC(=O)N1CCCCC2(CCN(C)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578394 BFPSESTZUIFFFG-LEWJYISDSA-N 462.587 1.753 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O)[C@H]1CCS(=O)(=O)C1 2635453 WKFQCNSXNCXPNY-KPZWWZAWSA-N 472.361 1.252 0 40 JDAB Cn1c(=O)c2c(ncn2CC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)n(C)c1=O 2657310 HMZZMRQBTQMCDE-SFHVURJKSA-N 457.494 1.410 0 40 JDAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(=O)n(C)c1=O 3534402 RNSFBJAEAZRTPZ-UHFFFAOYSA-N 492.517 1.618 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1 8734007 RPVROERWBNLCPQ-LJQANCHMSA-N 451.556 1.945 0 40 JDAB CC(=O)OC[C@H](Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(C)cn23)n(C)c1=O)OC(C)=O 9090229 PPJAQRBHAPUSLL-SFHVURJKSA-N 467.482 1.001 0 40 JDAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 9217144 MZOYDVZKTQAUDJ-XMMPIXPASA-N 463.494 1.432 0 40 JDAB Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1 9428268 RSYWXOJZEFRXHV-UHFFFAOYSA-N 455.536 1.830 0 40 JDAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)C(=O)NC(N)=O 9612652 VGDMBEMCKHMEKQ-CQSZACIVSA-N 494.957 1.591 0 40 JDAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9645655 FGPOGPCIVFQKQZ-GFCCVEGCSA-N 493.036 1.192 0 40 JDAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O[C@@H](C(=O)N1CCOCC1)c1ccccc1 9666774 DORDVQHYRBEWPI-OAQYLSRUSA-N 473.551 1.549 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9740625 KLPQZTKXYOPJPY-INIZCTEOSA-N 487.534 1.470 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(C)=O)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11666939 MZXXWNWABKHVLS-LXHROKJGSA-N 482.438 1.057 0 40 JDAB COCCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1 12573093 PCHCFTMIHQTMPB-UHFFFAOYSA-N 454.512 1.385 0 40 JDAB CCCCn1nc(C)c(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)c1Cl 12754198 UCFPKHOTJXFGNK-UHFFFAOYSA-N 461.997 1.850 0 40 JDAB C[C@H](O)[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)C(=O)O 12891600 USOKXTYKLYYGSR-BNZCSOIGSA-N 473.957 1.595 0 40 JDAB biogenic CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCOCCO 12892857 JXTZLIHQJQDAQC-VLIAUNLRSA-N 461.515 1.020 0 40 JDAB biogenic COc1ccc(OC)c(CCNS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c1 13721782 DUVGMTWGJCQLDM-AWEZNQCLSA-N 498.579 1.546 0 40 JDAB Cc1ccc([C@](O)(CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)C(F)(F)F)o1 14241817 DTDRYDVEDPWUCE-QGZVFWFLSA-N 465.450 1.866 0 40 JDAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)CN1C(=O)N[C@]3(CCCC[C@H]3C)C1=O)CC2 18969887 LNIULZYCMWWCFT-MYYSRTQBSA-N 473.526 1.632 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2 20108207 NEEWYXOOJVJOML-UHFFFAOYSA-N 450.513 1.948 0 40 JDAB CC(C)OCCCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C 21779628 KAMLRIZVRVRPOD-UHFFFAOYSA-N 452.577 1.458 0 40 JDAB COc1ccnc(N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)n1 23133977 RUNLAHQDGNOPIZ-UHFFFAOYSA-N 481.600 1.100 0 40 JDAB CCn1c(=O)c(=O)n(CC(=O)N(C)[C@@H]2CCCc3ccccc32)c2cc(S(=O)(=O)N(C)C)ccc21 23267112 GSNBDAGFVCDIDB-HXUWFJFHSA-N 498.605 1.969 0 40 JDAB Cn1c([C@H]2CCS(=O)(=O)C2)nn(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)c1=S 40149175 QQFOAZPCEQMFRY-INIZCTEOSA-N 489.623 1.819 0 40 JDAB CCOC(=O)/C=c1/s/c(=C/c2cc(Br)ccc2OC)c(=O)n1CC(=O)N1CCCC1 105763227 ZAQGMUVFWSYMKP-UCXDMDGBSA-N 495.395 1.476 0 40 JDAB C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc(F)c1)S(C)(=O)=O 224254427 SKNYSWCFPVWBCY-HNNXBMFYSA-N 487.575 1.426 0 40 JDAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NC[C@@H]1CCCO1 252498327 QYQFZTSKKFTXOE-IBGZPJMESA-N 450.539 1.349 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(F)cc1 408623498 ROMMXIBQWKJGPS-UHFFFAOYSA-N 465.547 1.786 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 408630471 VCHSJEAHBWYDFT-UHFFFAOYSA-N 482.511 1.912 0 40 JDAB C[C@@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)CC1 510199471 MWBKLUKBSWNOII-PGRDOPGGSA-N 472.586 1.774 0 40 JDAB CC(C)NC(=O)c1cnn2c1C[C@H](CNC(=O)c1ccc(N3CCCS3(=O)=O)cc1)CC2 622589032 YSWYWBMUDQESBC-MRXNPFEDSA-N 459.572 1.554 0 40 JDAB COc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC 932366 OXWILHSOVAYHQV-UHFFFAOYSA-N 458.500 1.349 0 40 JDAB COC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(=O)OC)[C@@H]1c1cccs1 1830427 WNOQGTSKSMYECB-KIWPFMIBSA-N 460.558 1.283 0 40 JDAB Cn1c(=O)c2ccccc2n2c(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)nnc12 8723778 HADGFEKASLKWSF-QGZVFWFLSA-N 485.497 1.617 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2)c1 8776052 PRCUKYJOUXNTPK-SFHVURJKSA-N 495.575 1.873 0 40 JDAB COc1ccc(N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C)ccc2C)cc1 8882580 UDPVIIWQDWTVHB-QGZVFWFLSA-N 466.581 1.811 0 40 JDAB CC[C@H](c1nnc(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)N(C)C 9051490 MLZQLBMAHFIECB-GOEBONIOSA-N 485.614 1.682 0 40 JDAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9282822 ILNFXVDUYFYNIM-QGZVFWFLSA-N 454.527 1.827 0 40 JDAB Cn1c(=O)c2c(ncn2CCOC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)n(C)c1=O 9491188 OJBGLCHDGPQMCT-UHFFFAOYSA-N 486.488 1.049 0 40 JDAB COc1ccc(CCNC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 9506784 JGQZYJXDJDGYIH-UHFFFAOYSA-N 471.583 1.784 0 40 JDAB COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1OC 9517844 WVUZHHJZVMFUAE-UHFFFAOYSA-N 475.509 1.343 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3Cl)S(C)(=O)=O)CC2)cc1 10287947 MJECPTVNPVETKD-UHFFFAOYSA-N 486.015 1.948 0 40 JDAB CCc1cccc(OC[C@@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385300 PEMYXQWPBIJJCY-KRWDZBQOSA-N 467.530 1.124 0 40 JDAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3sccc3S(=O)(=O)NC3CC3)nnc12 10489011 ZGDSKRWVFJHNMI-UHFFFAOYSA-N 459.509 1.440 0 40 JDAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)C(=O)N1CC(=O)Nc2ccccc21 12945711 UZYFMHQRYQYIJL-NVXWUHKLSA-N 487.534 1.675 0 40 JDAB CC(C)(C)OC(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)NC(=O)NC2=O)[C@H]2c3ccccc3C=NN12 13661587 WVIZHSKMPAOOCS-GVDBMIGSSA-N 450.451 1.830 0 40 JDAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2nn(CC)c(=O)c3ccccc23)c(=O)[nH]c1=O 14669761 OIDVZXWCUMSYRX-UHFFFAOYSA-N 454.531 1.952 0 40 JDAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CCCC1 20465432 FMRFLKYOQCDTDD-IVAOSVALSA-N 471.520 1.623 0 40 JDAB biogenic,in-vitro O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1ccc(F)cc1 20676681 HQXFEYMSRPVIOW-NRFANRHFSA-N 471.508 1.443 0 40 JDAB CCCn1c(N)c(N(CCOC)C(=O)CCCc2nc(-c3ccccc3)no2)c(=O)[nH]c1=O 21758772 CWXDIMPKXZGXDI-UHFFFAOYSA-N 456.503 1.581 0 40 JDAB COc1ccc(Cl)cc1N1C(=O)C[C@@H](N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 22743359 CLQRKKKBIYUMCF-DYESRHJHSA-N 485.924 1.965 0 40 JDAB NC(=O)c1cc(NC(=O)CN2CCN(Cc3ccc(Br)s3)CC2)cc(C(N)=O)c1 22935277 GYMLKTLJTJBFEE-UHFFFAOYSA-N 480.388 1.465 0 40 JDAB O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 23968165 IYHZQAUANISZID-NRFANRHFSA-N 468.579 1.749 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(CCNS(C)(=O)=O)cc4)CC3)n2)cc1 32889301 LUHZSIUUHKANAK-UHFFFAOYSA-N 499.593 1.795 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc2c(c1)CCC2 34854132 JFBGVGSLXVCJNM-UHFFFAOYSA-N 457.552 1.892 0 40 JDAB CSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nnc2ccccn12 36625372 WQMGKWJVEAVJRN-GOSISDBHSA-N 475.596 1.974 0 40 JDAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)CC(=O)N3)CC1 38828202 KAUNOAZRAZUCOY-QGZVFWFLSA-N 496.524 1.572 0 40 JDAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 58163301 QZDFTMJIPRIPAV-UHFFFAOYSA-N 463.003 1.995 0 40 JDAB CCN1CCN(c2nc3ncn(CC(=O)N[C@H](C)c4ccc(OC)cc4)c(=O)c3s2)CC1 67239627 JVJJFDYPBFBRCP-OAHLLOKOSA-N 456.572 1.881 0 40 JDAB CCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)C(=O)OCC)c1 85879666 KLHJYNMWKQXBNP-WBVHZDCISA-N 452.511 1.723 0 40 JDAB biogenic COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)NCc3cccnc3)C2)cc1 95471228 VTWGQUYURQLMSB-SJLPKXTDSA-N 460.556 1.312 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 224455082 ZBRWIUOGRKNFIX-UHFFFAOYSA-N 490.987 1.727 0 40 JDAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 224743607 KYJYVEVLRRPLHM-UHFFFAOYSA-N 473.595 1.611 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)s1 225464571 WQOJWSNLYOSZFQ-UHFFFAOYSA-N 450.951 1.861 0 40 JDAB CN(c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1)S(C)(=O)=O 225559570 YKVGMXCBYCEPEG-UHFFFAOYSA-N 453.542 1.356 0 40 JDAB Cc1ccsc1S(=O)(=O)N1CCOC[C@@]2(CC[C@@H](CNC(=O)c3ccnnc3)O2)C1 2055793452 GCRKAGITDAVLKO-QFBILLFUSA-N 452.558 1.215 0 40 JDAB CC[C@H](C)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O 6821417 OFABGOUYXWMBSP-GZMOKQHVSA-N 462.591 1.384 0 40 JDAB CC(=O)Nc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 8656525 PIWGFIRPIDLJSF-UHFFFAOYSA-N 455.500 1.290 0 40 JDAB COc1cc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)ccc1OCC(=O)N1CCOCC1 8690538 XGGGHNDYJLQPGA-UHFFFAOYSA-N 470.478 1.931 0 40 JDAB Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1C 9508447 YXTCQIDMPPODLT-INIZCTEOSA-N 453.586 1.723 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 9510157 KEOQQOHUSFKAAC-JEOXALJRSA-N 482.898 1.125 0 40 JDAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCC3)o2)cc1 9518675 CKRUZOHEXWSIMA-UHFFFAOYSA-N 467.573 1.401 0 40 JDAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9609262 TZXCSYLQYMRYOG-UHFFFAOYSA-N 455.544 1.870 0 40 JDAB CN(CC(=O)NCc1ccco1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9633454 KOMCRSPBWBSVAY-UHFFFAOYSA-N 491.566 1.616 0 40 JDAB COCCn1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)c1C 9724101 UQPXJEFGNSPEDD-UTKZUKDTSA-N 466.556 1.514 0 40 JDAB O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCCN1CCCC1=O 9860477 NWDZHNIYQBLVOL-SJORKVTESA-N 450.586 1.038 0 40 JDAB CC(=O)N[C@@H]1[C@H](Oc2cc(C)ccc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9974863 HLGSHDLKGYMREZ-BIRZXAFVSA-N 451.472 1.338 0 40 JDAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1 11859345 RUIUKCQATGPKDQ-UHFFFAOYSA-N 479.580 1.581 0 40 JDAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 12805038 AXNULQHEHNRBHN-LSDHHAIUSA-N 476.580 1.974 0 40 JDAB CN1N=C(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CCC1=O 12816953 DJRWHGYTGSWDKZ-UHFFFAOYSA-N 466.869 1.800 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Cc1csc(N2CCCC2=O)n1 13127260 QZENXYVGXVEALS-UHFFFAOYSA-N 493.611 1.396 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCN3CCOCC3)c12 16993027 AJEQJXVHHUFBJV-MRXNPFEDSA-N 473.555 1.421 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3Cl)CC2)c1 19820908 PCGUFGXHGUKXAS-QFIPXVFZSA-N 499.999 1.826 0 40 JDAB Cc1ccc(C(C)C)c(OCc2nnc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n2N)c1 21605451 VFMMKFXLPZMWPE-HUUCEWRRSA-N 467.617 1.787 0 40 JDAB Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc2c(c1)OCCO2 21713923 JUHBJLRTMIYUAW-UHFFFAOYSA-N 465.441 1.494 0 40 JDAB C[C@H]1Cc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 25062160 UPXVAYQEQLTLNG-KRWDZBQOSA-N 457.552 1.742 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)C[C@@H](C)O1 32825367 GQNYIYXSUZULBL-ZIAGYGMSSA-N 455.968 1.048 0 40 JDAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1C(=O)NC1CC1 35392991 GLNZIJBBKBMVAL-QFIPXVFZSA-N 464.522 1.502 0 40 JDAB CC(=O)N[C@H]1[C@@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@](C)(Cc1ccccc1)C(=O)O 44830545 YCELFEVXZJPWNB-RZPFRCQJSA-N 471.506 1.794 0 40 JDAB C[C@H]1CN(CC2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C[C@H](C)O1 58393971 UODLUPLAZORZIV-OALUTQOASA-N 465.616 1.669 0 40 JDAB COc1cc(OC)c(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc1OC 96114122 DFAPBQSXSCNIPS-UHFFFAOYSA-N 462.407 1.195 0 40 JDAB biogenic COC(=O)C1=NN(C(C)(C)CC(C)=O)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]12 100766022 RUXWFTJDKZORHJ-HIFRSBDPSA-N 450.289 1.909 0 40 JDAB CN(C)S(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(F)cc1 224730676 OXGPRRLGDOMJAP-UHFFFAOYSA-N 464.563 1.587 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O 248266004 OFABGOUYXWMBSP-ROPHOZQPSA-N 462.591 1.384 0 40 JDAB CN1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 514287465 DROMOXURCDDTNB-FUDKSRODSA-N 470.614 1.744 0 40 JDAB COc1ccc(C(=O)CN(C)[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1OC 575424598 UFAUTWXDYNLVRX-RYUDHWBXSA-N 487.789 1.470 0 40 JDAB Cc1cc(CN2CCOCC2)oc1C(=O)N1Cc2cn(nn2)CC(=O)NCCOc2ccccc2C1 643557510 WZQVAELYLJJQEB-UHFFFAOYSA-N 494.552 1.363 0 40 JDAB NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)N2CC[C@@H](N3CCCC3=O)C2)c1 1638533135 JDWQTYONCDLHKT-SECBINFHSA-N 450.742 1.587 0 40 JDAB Cc1ccc(OC[C@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)O)nc3c2c(=O)[nH]c(=O)n3C)cc1 2449740 KLWVTIAGALPKIH-IEBWSBKVSA-N 493.520 1.279 0 40 JDAB COC(=O)C1(C)COP(=O)(NCCCCNP2(=O)OCC(C)(C(=O)OC)CO2)OC1 5004817 ZMCUVNKFRZAOQE-UHFFFAOYSA-N 472.368 1.614 0 40 JDAB COC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 5956973 XJMLMXPCLBDFIQ-XLIONFOSSA-N 499.520 1.209 0 40 JDAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8861197 UNPJNBSAHWMBGT-UHFFFAOYSA-N 460.965 1.099 0 40 JDAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CNC(=O)C(=O)NC1CCCC1 8966391 XCZXATFWODQTNY-UHFFFAOYSA-N 462.856 1.931 0 40 JDAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9222746 LTMNJWFPVSYKLC-UHFFFAOYSA-N 499.299 1.070 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 9413732 SMLTYUZQSDQSTF-INIZCTEOSA-N 489.550 1.247 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ncc(Cl)c(Cl)c3=O)CC2)c(C)c1 9491495 OYPZKXIARHPSBQ-UHFFFAOYSA-N 459.355 1.700 0 40 JDAB CC(=O)[C@@H](Sc1nc(-c2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C 9517525 GPTNIYJJYFUFIT-CQSZACIVSA-N 461.931 1.486 0 40 JDAB CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1 9713951 BGTYIEXLPRLXKQ-QGZVFWFLSA-N 454.545 1.174 0 40 JDAB CC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 10382108 YXDJJRKNHFVUPP-SLHNCBLASA-N 480.495 1.738 0 40 JDAB Cc1ccc(OC[C@@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10386156 PRXGFRCAMOHIAU-INIZCTEOSA-N 453.499 1.696 0 40 JDAB COc1ccc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(OC)c1 10708239 FWJIPPVSBIVRHH-UHFFFAOYSA-N 489.573 1.553 0 40 JDAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCNS(=O)(=O)c1cccc(C(C)=O)c1 12745763 SRVMNGHICXRXQG-UHFFFAOYSA-N 463.531 1.862 0 40 JDAB Cc1ccnc2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nn12 12848177 RDJJWMSJUMDHJB-HNNXBMFYSA-N 472.527 1.791 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)NC(=O)NC1 12878316 IQEXJGDTZOCSJI-UHFFFAOYSA-N 485.946 1.801 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)NCC1(N2CCOCC2)CCCCC1 13120670 SKAVQZWXFBIKRV-UHFFFAOYSA-N 499.077 1.798 0 40 JDAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2)cc1 13503009 JQHGNKXWYHDSQW-UHFFFAOYSA-N 471.535 1.912 0 40 JDAB C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21 14242753 LBDCYAHRBPQRBK-ZDUSSCGKSA-N 456.480 1.032 0 40 JDAB NC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 14252577 MGQRWJBBBHOCGB-IEBWSBKVSA-N 473.551 1.071 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1 15316273 FODRFYIRRSXOFL-DENIHFKCSA-N 496.655 1.946 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccc4c(c3)OCCO4)CC2)cc1 17118023 QVHZQXAAHUYIOD-UHFFFAOYSA-N 461.540 1.725 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCc1ccc2c(c1)OCO2 19077914 BFPYDDYMHVHXRC-UHFFFAOYSA-N 475.552 1.043 0 40 JDAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)NC[C@H]1CCCO1 19925872 XHSPLXCVDOUQHB-OAHLLOKOSA-N 457.553 1.308 0 40 JDAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 20030868 HHSYYBOQCSJPPF-UHFFFAOYSA-N 493.651 1.982 0 40 JDAB CCOc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 20503366 DWIPWFCJTPYWQI-UHFFFAOYSA-N 452.515 1.178 0 40 JDAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCc1cccs1 20822371 RNXLCJUIPCZIQC-MGPLVRAMSA-N 481.379 1.942 0 40 JDAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C/C=C/c3ccccc3)CC2)cc1 22923876 OFOOZVIJGOEVMO-TUBKCZCZSA-N 490.647 1.966 0 40 JDAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 27309111 PZBRYDQKZIYBMU-JOCHJYFZSA-N 474.608 1.968 0 40 JDAB COCCCN(C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@@H]2C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32674860 GUUIXMVZBWZEPY-FCGDIQPGSA-N 491.633 1.818 0 40 JDAB CN1CC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O 32739199 HYFLUEGFHZHRPC-UHFFFAOYSA-N 476.477 1.213 0 40 JDAB O=C1[C@H]2[C@H](C(=O)N1C[C@@H]1CCCO1)[C@]1(C(=O)Nc3ccc(Br)cc31)N1CCC[C@H]21 35828096 QXYVMUHKWBRZGT-VIEMZLMHSA-N 460.328 1.855 0 40 JDAB CS(=O)(=O)N1CCN(Cc2c(O)c(CN3CCN(c4cccc(Cl)c4)CC3)coc2=O)CC1 79486258 FKZWMXZWXFHIPD-UHFFFAOYSA-N 497.017 1.398 0 40 JDAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 103014672 KOFZUMKMHXOWPU-PMACEKPBSA-N 454.527 1.261 0 40 JDAB O=C(CN1CCOCC1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257253778 KAGQMWBNSWVCTP-UHFFFAOYSA-N 480.005 1.909 0 40 JDAB CCCc1nc2ccccc2n1CC(=O)N1C[C@H](n2cnc3c(N)ncnc32)[C@@](C)(O)C[C@@H](O)C1 257289816 QAHOEDJCUOKZLE-SKDDIYDISA-N 478.557 1.296 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)C[C@]2(C)O)c(O)nc1=O 257318213 VMZXADGZKNUYPA-RDPSFJRHSA-N 456.543 1.570 0 40 JDAB CCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(N)=O)c5ccccc54)c(=O)n3n2)cc1 2258320 HRCLKGZXXPFISN-VXPUYCOJSA-N 475.530 1.747 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 3448813 CHDRPJKEHVEBKR-UHFFFAOYSA-N 463.537 1.378 0 40 JDAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)cc2c1 6198515 UOWMYUWJIRABSU-UHFFFAOYSA-N 461.632 1.497 0 40 JDAB CN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)nn1 8643339 AMYHZCGQZZESNO-TVYALGDOSA-N 483.544 1.245 0 40 JDAB biogenic,in-vitro Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CC[C@@H]3C)n2)c(SCC(=O)O)cc1Cl 8651885 BSQXMHXNJIAHEO-VIFPVBQESA-N 471.952 1.978 0 40 JDAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c(=O)n(C)c1=O 8721128 PXBGQWFMUONIOW-UHFFFAOYSA-N 497.625 1.937 0 40 JDAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 8924981 IWRIIVBSXXVIDO-LBPRGKRZSA-N 479.356 1.939 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9600357 IAIBLHRJLQCAAU-HXUWFJFHSA-N 459.568 1.700 0 40 JDAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9670513 CWDUSVUVTDJVNK-GOSISDBHSA-N 479.580 1.676 0 40 JDAB Cn1c(=O)c(C(=O)CNc2ccc(S(=O)(=O)N3CCCC3)cc2)c(N)n(Cc2ccccc2)c1=O 9704276 RVUUVZXLDYDOJT-UHFFFAOYSA-N 497.577 1.257 0 40 JDAB CC(C)CN(C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O)[C@@H]1CCS(=O)(=O)C1 9780063 YHUYFEHKVPVRHH-OPAMFIHVSA-N 461.540 1.872 0 40 JDAB CCc1ccc(NC(SCC(=O)NC[C@H]2CCCO2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974376 PYEVFUYKUYBPPR-MRXNPFEDSA-N 460.556 1.951 0 40 JDAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12745258 HRPRLCRFRFTSFQ-IBGZPJMESA-N 474.535 1.671 0 40 JDAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)ccc21 12798196 BOPHHUFXLHYFTK-JOCHJYFZSA-N 462.506 1.849 0 40 JDAB CCc1ccc2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 12885957 JQESAXREDTUXNX-OFCWLIIESA-N 491.500 1.763 0 40 JDAB biogenic O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 13095186 JFIMWWWEPQSNKA-IRXDYDNUSA-N 457.512 1.781 0 40 JDAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14245665 ZNOVELNBMZXBHK-QFIPXVFZSA-N 468.579 1.602 0 40 JDAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)N(C)CC(=O)NC1CC1 15583972 MJRVORDFAXEQPD-UHFFFAOYSA-N 466.604 1.797 0 40 JDAB O=C(/C=C/c1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 15692888 ZOENDYNLEVWNGO-JXMROGBWSA-N 485.562 1.510 0 40 JDAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCNC(=O)CCC(=O)c1ccccc1)n2C 16046765 CEWNYGSMJHQCST-UHFFFAOYSA-N 483.525 1.436 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3sccc3C(N)=O)c2)C[C@@H](C)O1 17017842 DHEPYLUTFROWQG-MJBXVCDLSA-N 495.579 1.829 0 40 JDAB O=C(NCCCN1CCOCC1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 22808688 LVXWFGMGMIEJMU-IBGZPJMESA-N 483.587 1.357 0 40 JDAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)C1=O 32969052 XDMFBKNDQBDEEC-QUDXMAFCSA-N 479.518 1.701 0 40 JDAB COc1ccc(N2Cc3nc(=O)n(CC(=O)N4CCN(c5ccccc5OC)CC4)n3C2=O)cc1 66089840 RBUGFYHWLRDTQV-UHFFFAOYSA-N 478.509 1.399 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@@H]4[C@@H]3C2=O)c1 95475985 GPLSOXZLBIFSLX-RYRKJORJSA-N 454.460 1.887 0 40 JDAB C[C@H](NC(=O)c1nc2ncc(Br)cn2n1)c1ccc(S(=O)(=O)N(C)C)cc1 95954685 VBPFBMZPGYNOPW-JTQLQIEISA-N 453.322 1.628 0 40 JDAB C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 205827842 ZNDKSTYNIAVIGX-XYVMCAHJSA-N 466.604 1.388 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1 222905953 XEOGMTNWTDXUIT-UHFFFAOYSA-N 467.569 1.949 0 40 JDAB COC(=O)CSc1nnc(NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)s1 225296857 NKCFIBISNANTJL-UHFFFAOYSA-N 474.586 1.995 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)NC(=O)N[C@H]1c1ccccc1 245228314 PHOABRGESCXRAO-LZJOCLMNSA-N 481.505 1.742 0 40 JDAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1OC 408650047 AGQVKWFFPVZSNR-QGZVFWFLSA-N 469.494 1.996 0 40 JDAB Cn1cc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)nn1 585285671 LYIMDHDGRWPULQ-OAQYLSRUSA-N 463.922 1.008 0 40 JDAB O=C(CN1CCC(NC(=O)c2cnc3c(c2)c(O)nc(=O)n3C2CC2)CC1)Nc1ccccc1 641867278 ZISWKKGDTHCNIQ-UHFFFAOYSA-N 462.510 1.665 0 40 JDAB CCCC(=O)Nc1ncnc2c1ncn2C1=C(OC(=O)CCC)[C@@H]2O[P@](=O)(O)OC[C@H]2O1 1560409990 CEPFYQPGAWBEHI-QMTHXVAHSA-N 467.375 1.949 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3310684 XKXDBGUAUSUPDD-WMZOPIPTSA-N 476.507 1.072 0 40 JDAB Cc1csc(CC(=O)N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)n1 8853359 MJXBKWUTBHUXSB-MRXNPFEDSA-N 482.653 1.827 0 40 JDAB O=C([C@@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCCCC1 8862229 FMEZBCUYVRIDCN-IBGZPJMESA-N 456.524 1.291 0 40 JDAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1)NC[C@@H]1CCCO1 8904306 JBACSWAOFUJOCM-ZFWWWQNUSA-N 461.569 1.917 0 40 JDAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccco3)CC1)n2Cc1ccccc1Cl 9001517 DQDROWWVMUUXIO-UHFFFAOYSA-N 468.901 1.680 0 40 JDAB Cc1nc(Cc2nnc(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)o2)cs1 9171318 AESCYGVSGZEVFU-UHFFFAOYSA-N 499.578 1.661 0 40 JDAB CC(C)NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9244484 XQHQZODMNUNDQE-UHFFFAOYSA-N 495.623 1.966 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cn1cnc2ccccc21 9403855 YVAVOARZHMSFMY-UHFFFAOYSA-N 488.522 1.248 0 40 JDAB COc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12537080 QFMTWPMLPHNQDT-OAQYLSRUSA-N 495.561 1.879 0 40 JDAB Cc1cccc(CN2CCN(C(=O)CN(C)C(=O)CN3C(=O)CCOc4ccccc43)CC2)c1 12762742 LKKCWTUZQMPBAM-UHFFFAOYSA-N 464.566 1.913 0 40 JDAB CCC(=O)N(c1nnc(SCC(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1)C1CC1 13112639 NHYDBHKWZVSNBL-UHFFFAOYSA-N 497.624 1.743 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1OC 14255083 MGRIBACNMNIZQS-IBGZPJMESA-N 478.567 1.653 0 40 JDAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 19856286 UBAJQUOSKRLDOU-UHFFFAOYSA-N 497.595 1.893 0 40 JDAB CCOc1ccc(OCC(=O)N2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1 20891176 NKEMUPQPFKPYAN-UHFFFAOYSA-N 455.511 1.767 0 40 JDAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 22920110 SKXLLMKIPIHTCQ-OAQYLSRUSA-N 484.622 1.402 0 40 JDAB COc1cccc([C@@]2(C)NC(=O)N(CN3CCN(CC(=O)N4CCCCCC4)CC3)C2=O)c1 22928305 XADSKJWXJMDRRF-XMMPIXPASA-N 457.575 1.440 0 40 JDAB O=C(CN1CCN(CC(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1)Nc1ccc(F)cc1 22934175 MOFIHLXJDJXPIY-QHCPKHFHSA-N 453.562 1.773 0 40 JDAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 23510913 XIEUZYSKVPXTMC-UHFFFAOYSA-N 459.568 1.674 0 40 JDAB CCOC(=O)N1CCC(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)CC1 67301125 CMTVOUQRORTAAG-UHFFFAOYSA-N 460.506 1.630 0 40 JDAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 95945423 SUCOECVFEYGMIL-PEBXRYMYSA-N 469.523 1.088 0 40 JDAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222816863 LODZVQWOXRZTAQ-INIZCTEOSA-N 473.551 1.783 0 40 JDAB CCS(=O)(=O)N(CC(=O)NCCOc1ccccc1OC)c1ccc2c(c1)OCCO2 224162628 RJOBLAUGECCHCW-UHFFFAOYSA-N 450.513 1.818 0 40 JDAB CCOC(=O)c1ccc(NC(=S)N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 254746269 ZUJOUWMKSQZTEG-WJFTUGDTSA-N 482.511 1.301 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(CN)cc3)CC2)C[C@@H]1n1cnc2c(N)ncnc21 257209493 BQQKDWHVQJEZGK-JTSKRJEESA-N 451.531 1.255 0 40 JDAB CCCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1OC(=O)CCC 3871786 CJGYSWNGNKCJSB-RCYJLBNCSA-N 469.391 1.690 0 40 JDAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN(C)C)c(=O)c2cc3c(cc21)OCO3 9134904 WIEKPZMBMDDYEJ-SFHVURJKSA-N 458.559 1.963 0 40 JDAB CC[C@H](C(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC(=O)OC)c1=O)c1ccccc1 9254613 MAXNCBORBNRAJD-IBGZPJMESA-N 493.516 1.733 0 40 JDAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@H]2SC1 9431446 UCPQCABXXSZFAV-RHSMWYFYSA-N 488.444 1.081 0 40 JDAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccn2)CC1 9882647 DMYLJCHFANRPHO-UHFFFAOYSA-N 485.566 1.513 0 40 JDAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386128 HZUGWIWCDSHKJB-SFHVURJKSA-N 484.601 1.057 0 40 JDAB CCOc1ccccc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708243 JKQPUFOUPVFADC-UHFFFAOYSA-N 473.574 1.935 0 40 JDAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 12080699 CGBKGLPIYJIXDN-LJQANCHMSA-N 481.958 1.171 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)n(C)c1 12993351 AOXHAPBSUUEWGJ-UHFFFAOYSA-N 470.573 1.369 0 40 JDAB COCCN(C(=O)COC(=O)C[C@H](C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13021395 WIUUTAUOYXMBSG-SFHVURJKSA-N 494.548 1.884 0 40 JDAB CNC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)c2ccccc2O1 14246398 OLPAOWHLKVMTRM-QFIPXVFZSA-N 485.562 1.830 0 40 JDAB NC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 14252584 MGQRWJBBBHOCGB-MJGOQNOKSA-N 473.551 1.071 0 40 JDAB CN(C[C@H]1COc2ccccc2O1)C(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 19355119 PZYKXJCNJXZAOL-KRWDZBQOSA-N 453.451 1.194 0 40 JDAB CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930233 MQSVQNBWGDABNF-UHFFFAOYSA-N 461.949 1.645 0 40 JDAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c(Cl)c1 20032872 RGJNFDVRMFOTPC-UHFFFAOYSA-N 475.976 1.371 0 40 JDAB COc1ccc(CCNS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1OC 21010507 AUEQDVZLZKQNGF-MRXNPFEDSA-N 457.574 1.398 0 40 JDAB COc1cccc(N2C[C@@H](C(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2=O)c1 23020230 NFKKZXSZBWSQEB-KRWDZBQOSA-N 476.555 1.576 0 40 JDAB Cc1cc(=O)n2nc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)sc2n1 23703216 BNAOHXIFKSNZRA-UHFFFAOYSA-N 469.958 1.981 0 40 JDAB O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NC(CO)CO 44606664 NYRITJWASKBGOC-KVXGTMRFSA-N 459.583 1.688 0 40 JDAB in-vitro COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1=O 44841135 GAYNRZMRULPWHH-UHFFFAOYSA-N 457.483 1.864 0 40 JDAB CCCS(=O)(=O)Nc1ccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 58015477 OIICZYRXUCCLNP-UHFFFAOYSA-N 462.532 1.004 0 40 JDAB O=C(Cc1ccccn1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 62613647 OUMQSFVFBCGXSW-UHFFFAOYSA-N 492.623 1.332 0 40 JDAB COc1ccc(Oc2ccc(S(=O)(=O)N(CCCNC(=N)N)CCCNC(=N)N)cc2)cc1 95945985 INSVNDORFMGIJN-UHFFFAOYSA-N 477.591 1.225 0 40 JDAB COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)ccc1C 224659081 JEGOQGCLUATERE-UHFFFAOYSA-N 484.552 1.612 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)CC2)cc1 224918065 UNNRMBPPSYTGMF-HXUWFJFHSA-N 465.597 1.461 0 40 JDAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNC(=O)CN(C)C)c2)cc1 257235082 GWJIIBPHJRNWSG-RPWUZVMVSA-N 452.599 1.877 0 40 JDAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCN2CCOCC2)C1 408701380 XAZMQSRTRWTZFQ-IBGZPJMESA-N 453.605 1.668 0 40 JDAB COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)ccc1OCC(=O)O 409210438 IQKDVCBXSLKELL-KHAFMBKQSA-N 450.469 1.490 0 40 JDAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(CC3CC3)C[C@H]21 1534613680 WGTDTCVIBJNTRT-VWPQPMDRSA-N 458.584 1.175 0 40 JDAB COc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)[C@@H]4CCCO4)CC3)c2c1 1615606134 SMMJKWQQNAOYNJ-KRWDZBQOSA-N 481.475 1.991 0 40 JDAB CC(C)CCN(C(=O)Cn1nc(-c2ccco2)oc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8724845 ADUSASINBJLWTR-UHFFFAOYSA-N 494.508 1.656 0 40 JDAB COc1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)Cc1ccccc1 9124821 FLCBPQYIHLFCDI-NRFANRHFSA-N 466.581 1.823 0 40 JDAB COc1ccc(C)cc1-n1nnnc1SCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 9128531 NZZYMXDGJMHZNJ-UHFFFAOYSA-N 459.532 1.053 0 40 JDAB COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1S(=O)(=O)NCCN(C)C 9464740 BEAPKWYZURWOOQ-UHFFFAOYSA-N 475.615 1.539 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)cc2)C1=O 9589480 PLSLZVFEUUDGFA-JOCHJYFZSA-N 456.430 1.119 0 40 JDAB COc1ccc(CCNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9661809 JULITPHTSSLQSS-WMZOPIPTSA-N 468.959 1.840 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(N(C)C)c1 9662940 BRYWOUOGYVRZST-UHFFFAOYSA-N 461.540 1.877 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9798735 BFXCAPUSXSWSCD-HXOBKFHXSA-N 485.518 1.403 0 40 JDAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(C(=O)c2cccs2)CC1 9949961 NAFXORKTBVVESW-UHFFFAOYSA-N 462.597 1.929 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1OC 11590939 ZCBKTOCXLMLJLL-HSZRJFAPSA-N 454.483 1.811 0 40 JDAB COc1ccc(F)cc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 12557561 JMJHSLPHVVYEQU-UHFFFAOYSA-N 479.530 1.944 0 40 JDAB O=C(NC[C@H](c1cccs1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12783556 YRUDNOZZAMBVNY-LJQANCHMSA-N 482.603 1.977 0 40 JDAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 13071390 SVWHRBDMNANELU-UHFFFAOYSA-N 474.583 1.833 0 40 JDAB CCn1cc(C(=O)N[C@H](CC(C)C)C(=O)NCCc2cnc[nH]2)c(=O)c2cc3c(cc21)OCO3 13551874 BREJNBMKPBXERM-GOSISDBHSA-N 467.526 1.977 0 40 JDAB biogenic CN(C)S(=O)(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 20031647 OVBWZJZNTUUMJZ-UHFFFAOYSA-N 465.597 1.654 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 20031963 PPMULEXMRGRODC-GOSISDBHSA-N 465.597 1.654 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(C[C@H]4CCCO4)CC3)CC2=O)cc1 23732400 YJNPOTFIHSUYDT-TZIWHRDSSA-N 492.642 1.393 0 40 JDAB C[C@H]1C[C@H](OC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)O1 32736449 CKRTUCNCEWJTQW-BBRMVZONSA-N 458.920 1.200 0 40 JDAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 57640466 IPFCNTDZTVWBTN-KRWDZBQOSA-N 484.513 1.030 0 40 JDAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H](C(=O)N4CCCCC4)C3)C2=O)cc1 58157343 MMCBAVZFRSMOLO-MZNJEOGPSA-N 456.543 1.713 0 40 JDAB CCOC(=O)N1CCC(NC(=O)Cn2nc3cc(-c4ccc(OC)cc4)nc(C)n3c2=O)CC1 67239715 GYRDJDOJZDZWHT-UHFFFAOYSA-N 468.514 1.612 0 40 JDAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CCN(C)CC2)CC1 67336990 RIBVTTIVPBPVAD-UHFFFAOYSA-N 490.630 1.200 0 40 JDAB CCOC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 95115758 SELFMECKQZVAPJ-YGWSKSRPSA-N 461.518 1.979 0 40 JDAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 524732180 CTKKHGSNPKVJOD-QROAFCQGSA-N 459.616 1.109 0 40 JDAB biogenic CC(=O)OC[C@@H](Cn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)cn23)n(C)c1=O)OC(C)=O 9090744 SZKRCSWWCBTGTN-QGZVFWFLSA-N 487.900 1.595 0 40 JDAB CCOC(=O)C1=C(COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)NC(=O)N[C@H]1C 9441980 PPLJELVRVRPUCN-NSHDSACASA-N 474.539 1.858 0 40 JDAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1sccc1C(N)=O 9466847 CIAIZKKTRSPTEH-QGZVFWFLSA-N 497.551 1.103 0 40 JDAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c1C 9578297 FGSJEVONHJEDCD-JOCHJYFZSA-N 451.487 1.377 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)CC2)cc1C 9646228 FXUVYSUWROAVDR-FQEVSTJZSA-N 471.535 1.640 0 40 JDAB COc1ccc(CCNC(=O)Cn2ccn(S(=O)(=O)c3ccc(C)cc3)c2=O)cc1OC 9660479 UUISGCRKWFPRAR-UHFFFAOYSA-N 459.524 1.571 0 40 JDAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1 9661812 NPZSMFSYVVCRAV-UHFFFAOYSA-N 461.496 1.931 0 40 JDAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1 9743162 ITFAXKZLCUOFKP-UHFFFAOYSA-N 454.512 1.685 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9764525 AIBGSUWYIUXHCS-MRXNPFEDSA-N 454.512 1.853 0 40 JDAB C[C@@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1C(=O)c2ccccc2S1(=O)=O 10188070 FLQNRQLYEOBVQU-JTQLQIEISA-N 465.534 1.872 0 40 JDAB COc1ccc(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC 11527204 CFVREMNZNULKRG-UHFFFAOYSA-N 490.578 1.939 0 40 JDAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)CN3CCN(c4cccc(Cl)c4)CC3)C2=O)c1 12606369 HESWCTIKWJNPCZ-QHCPKHFHSA-N 471.945 1.969 0 40 JDAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c1 12619583 IZZSDYIAOGFMMD-UHFFFAOYSA-N 488.449 1.189 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 13002975 UJYVPXRVIRAQJM-UHFFFAOYSA-N 495.623 1.514 0 40 JDAB COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(OC)c1OC 13039776 LAHILNWWPUUHNP-UHFFFAOYSA-N 450.561 1.680 0 40 JDAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC 13096219 BPMVEZDFIMIVFF-ZHRRBRCNSA-N 481.571 1.143 0 40 JDAB COc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 13130055 NWELMRUSUDLLMJ-UHFFFAOYSA-N 480.514 1.371 0 40 JDAB O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14120071 AWCCXHAEWZGDDI-LJQANCHMSA-N 482.562 1.673 0 40 JDAB CCc1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)CC1=O 14247767 PREPZAQDTLTQFY-KRWDZBQOSA-N 473.551 1.967 0 40 JDAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 15181541 NJTXCIHCASCBRH-NRFANRHFSA-N 491.504 1.756 0 40 JDAB Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1cccc(Cl)c1 20518069 HGEYVEQHHJNPPI-UHFFFAOYSA-N 456.934 1.741 0 40 JDAB CN1CCN(CC(=O)Nc2ccc(Oc3ccc(NC(=O)CN4CCN(C)CC4)cc3)cc2)CC1 25389198 XUWXLGAUFFSPSY-UHFFFAOYSA-N 480.613 1.851 0 40 JDAB Cc1nc2c(C(=O)NCCN3CCOCC3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616048 WONDPRMQLDGYMI-INIZCTEOSA-N 489.623 1.890 0 40 JDAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c(OC)c1 33795733 RUQQFQQMPXBOBR-VFGMZZLHSA-N 463.556 1.676 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NCCc1c[nH]c2ccccc12 35307364 BFHXWRALWXBACX-UHFFFAOYSA-N 484.578 1.604 0 40 JDAB Cc1ccc(Br)cc1NC(=O)CNC(=O)NCCc1ccc(S(N)(=O)=O)s1 62613480 WAYRSMNMTXCCDS-UHFFFAOYSA-N 475.390 1.947 0 40 JDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN(Cc1ccccc1)S(C)(=O)=O 225857110 VNWCRCVKGJVVJI-UHFFFAOYSA-N 451.570 1.288 0 40 JDAB COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1 245230197 NCQXYHKCRDLWGY-XMLSHEPFSA-N 479.508 1.878 0 40 JDAB NC(=O)NCCC[C@H](NC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O 256028196 YGNRMKGLQGEJPU-OALUTQOASA-N 455.467 1.538 0 40 JDAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3nnn(-c4ccc(Cl)cc4)c3C)[C@H]2O)CC1 257205127 AXUNCINTUJUCHV-SFHLNBCPSA-N 460.966 1.405 0 40 JDAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1OC 524731524 ASJKNAMUVQJIEC-FYQPLNBISA-N 498.580 1.416 0 40 JDAB biogenic Cn1c(N)c(C(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)c(=O)n(C)c1=O 3295274 JSZNSJXZKGEWDQ-UHFFFAOYSA-N 472.310 1.910 0 40 JDAB CC(=O)O[C@H]1CO[C@H](n2cnc3c(N4CCCCC4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4994284 CSRZDUUFZHUYDK-VZRKHXGSSA-N 461.475 1.141 0 40 JDAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6904978 VCTIVWOSUCDNPH-QGZVFWFLSA-N 473.511 1.269 0 40 JDAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)CC1 8855530 DGFKHUUKWBDCOW-UHFFFAOYSA-N 464.632 1.388 0 40 JDAB COc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3ccc(OC)c(OC)c3)c2=O)cc1OC 9517857 UVMATOLYOURISA-UHFFFAOYSA-N 494.508 1.371 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1 9600374 OZLWYSVONYLJEZ-HXUWFJFHSA-N 489.550 1.120 0 40 JDAB CC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 10385958 JXXUWLSPOFMVRZ-MRXNPFEDSA-N 479.965 1.754 0 40 JDAB COCCCn1cc(C(=O)N2CCN(C(=O)COC)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666222 CXTKSYNOUPGOSB-UHFFFAOYSA-N 467.526 1.106 0 40 JDAB O=C(NCCCN1CCOCC1)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 12468512 CWKJVZNRBRJYTN-IBGZPJMESA-N 462.344 1.873 0 40 JDAB Cn1nnnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 12508088 WZTZRSTZJFIEOM-UHFFFAOYSA-N 457.497 1.877 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(c2ccccc2OC)CC1 13060868 BTYQGLYAFJWWGE-UHFFFAOYSA-N 462.572 1.715 0 40 JDAB Cc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 13164506 VJSFKBIDLYLRIM-UHFFFAOYSA-N 461.540 1.815 0 40 JDAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)C1=O 14083431 BFZVEDBBEIBREU-QHCPKHFHSA-N 463.494 1.893 0 40 JDAB O=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)N2C1 15708161 BWHANEAOZPWCCB-BDTNDASRSA-N 491.596 1.273 0 40 JDAB biogenic,in-vitro CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCN1C(=O)COc3ccccc31)n2CCC 17989259 BBLAZFNWIYGTGY-UHFFFAOYSA-N 483.525 1.955 0 40 JDAB COc1ccc(OCCN2CCN(C(=O)c3cc(OC)c(OCC(N)=O)c(OC)c3)CC2)cc1 23641467 HTXZXZNLOMMXRL-UHFFFAOYSA-N 473.526 1.413 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)cc1 23873208 QESVTRYBKKRKLR-UHFFFAOYSA-N 476.580 1.701 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 23907679 SSCJNHQZWIVOMG-NRFANRHFSA-N 492.579 1.250 0 40 JDAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)cc2)CC(=O)N3)C1 36069573 AMPVPEASQCUYCR-DOMZBBRYSA-N 457.462 1.753 0 40 JDAB COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 44791366 HAJGTEYOJNXAQO-UHFFFAOYSA-N 483.568 1.121 0 40 JDAB O=C(NCCO)c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 58218704 UFOXNKBJSJAOFH-UHFFFAOYSA-N 467.569 1.384 0 40 JDAB COC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]1[C@@H]1[C@@H](CCC16OCCO6)[C@H]5[C@]2(C(=O)OC)[C@H]4[C@@H]1[C@@H]3CCC12OCCO2 104293478 UGZMQGGKOONFSC-HNHNAWPXSA-N 472.534 1.609 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 222640860 CUGMJVXBADFNLQ-UHFFFAOYSA-N 467.569 1.705 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222853366 DSLLLZHIASXQGA-QGZVFWFLSA-N 462.572 1.471 0 40 JDAB CCS(=O)(=O)N(C)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224222355 WHGCUBXOQHUANI-UHFFFAOYSA-N 469.585 1.532 0 40 JDAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 224628903 WXYRCMAVESHSLB-QGZVFWFLSA-N 481.596 1.383 0 40 JDAB CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)C1=O 245284277 RETCICGIFBYVAJ-JOWJHRDDSA-N 488.541 1.763 0 40 JDAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(Cc1cnn(C)c1)C2 1549166769 IKSZXPLKSFVMHA-JOCHJYFZSA-N 450.587 1.397 0 40 JDAB CCC/C=C/C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(O)c1C(=O)OC 1616149609 GNMYZMZOACOUID-ZFCKYLCJSA-N 452.500 1.244 0 40 JDAB NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc(C(N)=O)c1 2650301 AKEFLXYYIOSXBL-UHFFFAOYSA-N 496.501 1.709 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 3227780 YBWCBHNDFOPUGF-UHFFFAOYSA-N 451.570 1.747 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 4001734 JXFSZASGFDIXQT-GJZGRUSLSA-N 478.523 1.994 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)C4CC4)CC3)CC2=O)cc1 8744972 IPWOICVQKVRWMO-SFHVURJKSA-N 476.599 1.151 0 40 JDAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8849546 ZHXYYXVPRDKACY-CXUHLZMHSA-N 459.568 1.841 0 40 JDAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 8966326 GWQSAHHPBRMWBP-OAQYLSRUSA-N 456.480 1.470 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 9223833 DXZQAQKYHFDAKC-GOSISDBHSA-N 499.636 1.443 0 40 JDAB COc1ccc(C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 9283651 IRJQZAJYFSPVEO-UHFFFAOYSA-N 488.440 1.882 0 40 JDAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1C[C@@H]1CCCO1 9665585 OBNAPKQOMKARFN-CYFREDJKSA-N 477.525 1.910 0 40 JDAB O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9822969 XASWMCQHALBIFB-SFHVURJKSA-N 474.496 1.950 0 40 JDAB Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)no1 11642003 XRPQVCKYPWHRKM-UHFFFAOYSA-N 466.541 1.876 0 40 JDAB Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 12374398 GGZFZHXHOZVKFL-OAQYLSRUSA-N 485.518 1.695 0 40 JDAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)NC(C)(C)C 12408515 AGGQQJJLYBBDQQ-STQMWFEESA-N 453.590 1.511 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1 12541692 DAKBNECQLDWBKA-UHFFFAOYSA-N 495.579 1.869 0 40 JDAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1 12985841 LBRSWFBUYMHENZ-OWCLPIDISA-N 475.011 1.647 0 40 JDAB COCCn1nnnc1[C@@H](C(C)C)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498800 GCQDFTJXLPNFBI-OAQYLSRUSA-N 472.546 1.514 0 40 JDAB CCc1cccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968234 XZVNHJQQBSYOER-WYMULPSZSA-N 490.516 1.164 0 40 JDAB biogenic CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)NCc2ccccc2)CC(=O)N3)CC1 19821407 DZNAJSYFNQBCKD-INIZCTEOSA-N 453.499 1.292 0 40 JDAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 20032775 HSPJDVUMGUZUJS-UHFFFAOYSA-N 481.596 1.512 0 40 JDAB Cc1oc(-c2ccccc2)nc1CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 22753281 DXDUCZCNYBHXKA-UHFFFAOYSA-N 471.539 1.163 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C1=O 23881517 VFFLQDWRCKNLCS-MBSDFSHPSA-N 486.550 1.646 0 40 JDAB Cn1ncc2c(N3CCN(CC(=O)Nc4cc(Cl)ccc4-n4cncn4)CC3)ncnc21 25072448 LLNTUTSFWZORQX-UHFFFAOYSA-N 452.910 1.358 0 40 JDAB CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 31457534 LUSHRJRLUBDDTB-WZHVLTKXSA-N 486.517 1.761 0 40 JDAB biogenic CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cnn(-c3ccccn3)c1C)n2CC 32831383 FHXWOKHPBQSKKV-UHFFFAOYSA-N 451.487 1.952 0 40 JDAB CCOc1ccc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)cc1S(=O)(=O)N1CCCC1 35286844 UDEUWHRJISMCIA-UHFFFAOYSA-N 464.588 1.363 0 40 JDAB CCOC(=O)c1c(/C=C/C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)c(C)n(CC)c1C 40119345 BMILWSDZJDLZJC-VAWYXSNFSA-N 454.527 1.846 0 40 JDAB COc1ccc(OC)c(S(=O)(=O)N2CCN(CN3C(=O)CN(c4ccccc4)C3=O)CC2)c1 40149267 LCXXZOWZWCXWMC-UHFFFAOYSA-N 474.539 1.436 0 40 JDAB Cn1c([C@@H]2CCCCN2C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)nc2ccccc21 40156261 RETZDNYZTINMLL-KXBFYZLASA-N 457.556 1.792 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1cccc(Br)c1 67286204 DITQWRVJWVWUEB-SFHVURJKSA-N 465.348 1.784 0 40 JDAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc(OC)c(OC)c(OC)c2)o1 96222169 OFUFDJQKEFBDHQ-INIZCTEOSA-N 463.483 1.898 0 40 JDAB biogenic COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=O)n(Cc3ccccc3)c1=O)N(C(C)=O)CC2 100758935 KDXUQNKGABCJBX-OAQYLSRUSA-N 451.479 1.802 0 40 JDAB biogenic CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 102901762 XINWTQSDLQJQMT-OKILXGFUSA-N 468.915 1.567 0 40 JDAB COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2cc(O)ccc24)c1 107427582 GPLSOXZLBIFSLX-JFIYKMOQSA-N 454.460 1.887 0 40 JDAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 223882024 QXMJGYIDJFCSMK-UHFFFAOYSA-N 491.591 1.807 0 40 JDAB CC(C)(CC(=O)O)CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O 257223876 DZIBVPXZWOQILR-LFWOZUSOSA-N 473.526 1.152 0 40 JDAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OCCN4CCOCC4)c3)CCN2C)c1 257238898 HMZQVNNLRUOJGU-XMMPIXPASA-N 466.582 1.886 0 40 JDAB Cc1cn([C@@H]2C[C@@H](CN(Cc3ccccc3)C(=O)c3ccc(CN)cc3)[C@@H](O)[C@@H]2O)c(O)nc1=O 257258651 KUXUOGNSJBYPGJ-WBADGQHESA-N 478.549 1.341 0 40 JDAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 408549571 VABJXKHZLNYXJY-VZUCSPMQSA-N 457.233 1.075 0 40 JDAB CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 514288310 REDDESGUVVWTMB-CYXNTEOHSA-N 486.602 1.516 0 40 JDAB biogenic,in-vitro CCCn1ccc(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)n1 643566043 OIOFOYWMFXYRBD-LEWJYISDSA-N 470.570 1.379 0 40 JDAB COC(=O)c1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)cc1 932113 ISKWHTSTUBPNPZ-UHFFFAOYSA-N 457.512 1.917 0 40 JDAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCC(C(=O)O)CC3)n2N)c1 3291075 LLRQXBMRSLUNNH-UHFFFAOYSA-N 496.615 1.105 0 40 JDAB CN(C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@@H]1CCS(=O)(=O)C1 3351959 GFNDFMZKYJWWLJ-MRXNPFEDSA-N 456.476 1.290 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 3412776 JYNZQTJYBGSYMC-SFHVURJKSA-N 458.492 1.905 0 40 JDAB CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1 4004643 OADFBAHALQEMLX-UHFFFAOYSA-N 450.495 1.847 0 40 JDAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1 4301977 MGXOZJCZGIVWLQ-UHFFFAOYSA-N 471.558 1.707 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCc2ccc(Cn3cccn3)cc2)c1 8881519 HBKNQCWGLIEZRE-UHFFFAOYSA-N 457.556 1.440 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519447 HTQMSSJWLXCPMZ-UHFFFAOYSA-N 496.589 1.843 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c1 12547786 DVISVQSFDWPNPY-UHFFFAOYSA-N 497.577 1.990 0 40 JDAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)cc1 12601284 SUNQFEAPQHSMLP-FYYLOGMGSA-N 494.702 1.979 0 40 JDAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12874318 DCLJMTDAETXNJF-HXUWFJFHSA-N 488.562 1.759 0 40 JDAB CC1(C)CCc2c(cc(OCC(=O)NCC(=O)NCC(=O)O)c3c4c(c(=O)oc23)CCC4)O1 12890440 GQTIAAJCSVJETR-UHFFFAOYSA-N 458.467 1.081 0 40 JDAB biogenic C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)C1=O 14083433 BFZVEDBBEIBREU-HSZRJFAPSA-N 463.494 1.893 0 40 JDAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1 14086243 ZQKPLZVQDOGFHJ-SFHVURJKSA-N 463.629 1.708 0 40 JDAB CCN1CCN(C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 14167739 UYXRRONYSMAJBF-GCJKJVERSA-N 463.534 1.990 0 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CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1 224653281 SIIRBPKNSMRXAY-UHFFFAOYSA-N 473.602 1.218 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)C[C@H](NS(C)(=O)=O)c2ccc(OC)cc2)c1 225953943 AALWOCKHMFPZMZ-SFHVURJKSA-N 455.558 1.531 0 40 JDAB CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643568943 GTBCPOKOYMZMGO-PMACEKPBSA-N 472.586 1.473 0 40 JDAB Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12 2498514 CRGRGDYDYNFFGP-UHFFFAOYSA-N 485.500 1.827 0 40 JDAB O=C(/C=C/c1ccc2c(c1)OCO2)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2637835 ZYGHBQVGSJSXOU-VQHVLOKHSA-N 458.492 1.505 0 40 JDAB COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(=O)NC(C)C 4277809 OOBVNQPTCTYUGK-PMACEKPBSA-N 491.589 1.118 0 40 JDAB biogenic,in-vitro COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 6904998 KPQGJCLWMARZMY-GOSISDBHSA-N 475.571 1.722 0 40 JDAB Cc1ccc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1 8692546 KDHACXJAGUXECZ-LJQANCHMSA-N 476.507 1.338 0 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JDAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1 14184835 IQMLREUGSOKCCP-IXDOHACOSA-N 468.572 1.953 0 40 JDAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)cc1F 14226814 JGGFAOIMYLXNJA-DOMZBBRYSA-N 458.508 1.921 0 40 JDAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cccc2nsnc12 19077054 SYTATYDFPRLUBH-UHFFFAOYSA-N 480.499 1.647 0 40 JDAB COc1cc(OC)c(S(=O)(=O)Nc2ccccc2NC(=O)CN2CCOCC2)cc1NC(C)=O 20109321 WUDZPHNVSQDVSV-UHFFFAOYSA-N 492.554 1.734 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)Nc2c3c(nn2CC(=O)NCc2ccc(F)cc2)CSC3)CC1 23139626 KTIGJILRZYRPLK-UHFFFAOYSA-N 495.602 1.696 0 40 JDAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(C(N)=O)cc1 23296490 XYORFAKXMLHYQL-ZDUSSCGKSA-N 450.542 1.321 0 40 JDAB COc1ccc(N2C(=O)C(=O)N(CN3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)C2=O)cc1 23873383 MKLWVFNPGZHGHO-UHFFFAOYSA-N 486.550 1.653 0 40 JDAB CN1CCN(C2(CNC(=O)CC[C@@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1 31815593 FYDFMLVLSZHMSE-FQEVSTJZSA-N 499.612 1.887 0 40 JDAB CCOc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 72481926 YLTZGWWLQOWIIL-MHMIHQHRSA-N 496.465 1.360 0 40 JDAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1OC 222740521 ONAQQNPAEOHWFF-SFHVURJKSA-N 491.610 1.671 0 40 JDAB CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@@](C)(O)[C@H](n3cnc4c(N)ncnc43)C2)CC1 257286128 PKKQANAGBRYHSQ-NTKDMRAZSA-N 463.586 1.888 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2c(C)cccc2C)CC1=O 408662723 XODWRBDMDKYMGM-MRXNPFEDSA-N 469.494 1.996 0 40 JDAB CCC(=O)N1CCC2(CC=CCC(=O)Nc3cccc(n3)[C@H]3CN(CCO3)C(=O)CN(C)C2=O)CC1 2037819047 XEYRYHBVLOXGOZ-HXUWFJFHSA-N 497.596 1.747 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)C1=O 8707911 LCLMSGGQHJOEAS-RUZDIDTESA-N 475.505 1.033 0 40 JDAB COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)C(C)C)cc1 8917973 BJDRRNWYCYYLQV-SFTDATJTSA-N 478.659 1.771 0 40 JDAB biogenic C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)NC1CCCC1 9093294 LRGBBMKATPCIAU-AWEZNQCLSA-N 450.561 1.747 0 40 JDAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)N[C@H]1CCS(=O)(=O)C1 9390462 MBJMHDCFNSQODI-HNNXBMFYSA-N 487.607 1.656 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2)C[C@H](C)O1 9544272 ITGYOPOKVYSYJY-HOTGVXAUSA-N 481.596 1.987 0 40 JDAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1 9579364 USSCDCZNAOEILI-UHFFFAOYSA-N 498.590 1.636 0 40 JDAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O 9721309 PUNNJCXDMLBKEW-QHCPKHFHSA-N 450.451 1.600 0 40 JDAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccco1 9835239 YFPFDJHOFVTBNT-GOSISDBHSA-N 463.556 1.871 0 40 JDAB COc1cccc(-c2nnn(CC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)n2)c1 10024078 PRIOYYMLSXOOOE-UHFFFAOYSA-N 483.488 1.876 0 40 JDAB CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O 12568791 YXUZGHHDKUFLBF-UHFFFAOYSA-N 471.583 1.120 0 40 JDAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12932801 QHMCUNRSEFHYQN-JOCHJYFZSA-N 472.542 1.887 0 40 JDAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 13097929 UEHLTMORSLYLHX-CQSZACIVSA-N 493.513 1.989 0 40 JDAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 14233779 TXZRPXQTWUTGRP-MRXNPFEDSA-N 466.556 1.818 0 40 JDAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 18156284 KGXYEEZLBCDRSB-LEWJYISDSA-N 467.526 1.627 0 40 JDAB Cn1ccc(-c2nnc(S[C@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)n2C[C@H]2CCCO2)n1 22739313 KVBFLEASTBHZIS-WBVHZDCISA-N 482.522 1.980 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1)N1CCOCC1 22932203 OGDMGCMOAGPUFU-IBGZPJMESA-N 471.627 1.479 0 40 JDAB O=S(=O)(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(S(=O)(=O)NC2CC2)cc1 23057991 MYCGMMCFTOXFST-SFHVURJKSA-N 471.626 1.541 0 40 JDAB COCCN(C(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23078963 QLWGSTOZKMUUCX-UHFFFAOYSA-N 487.586 1.640 0 40 JDAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1 38752022 KQCBICRTEIXRRF-UHFFFAOYSA-N 496.615 1.351 0 40 JDAB CN(CCS(=O)(=O)N1CCN(c2ccc(C=O)s2)CC1)S(=O)(=O)c1ccc(F)cc1 48361576 IXSZINCUEJEGCD-UHFFFAOYSA-N 475.589 1.472 0 40 JDAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc3ccccc3c2=O)nc1 49717458 NTSLBIAFYVGJFS-UHFFFAOYSA-N 476.518 1.831 0 40 JDAB CCn1ccc(=O)nc1S[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 58160919 YAWHFMIROOMZPK-AWEZNQCLSA-N 452.558 1.403 0 40 JDAB COC(=O)[C@@H](CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100537581 UHMDDADXRUDLBO-PLGIPCSUSA-N 452.507 1.313 0 40 JDAB CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)O 101256215 ZZHGKGQIPZGFLE-ZGPSNDHCSA-N 486.562 1.139 0 40 JDAB biogenic,in-vitro COc1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@@H]3C2=O)cc1OC 101410943 XCAGESCLQNEERK-BQFCYCMXSA-N 454.460 1.887 0 40 JDAB COc1ccc(OC[C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223733091 VGGZWVBGPTWGER-HNNXBMFYSA-N 452.529 1.917 0 40 JDAB CNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC 224312498 VCCQRUYMRDNJGW-UHFFFAOYSA-N 497.595 1.197 0 40 JDAB CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC 408549141 PTPDHORJKAIKJX-AWNIVKPZSA-N 485.287 1.855 0 40 JDAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 408650014 AENMXNNFTBVMGE-INIZCTEOSA-N 453.451 1.457 0 40 JDAB COc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575426760 ZIUWCSGKXQWBHO-MSOLQXFVSA-N 454.526 1.007 0 40 JDAB Cc1nn(C)cc1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585286153 NFSOLXFKKUHTNY-HSZRJFAPSA-N 476.961 1.921 0 40 JDAB CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccccc2Br)[C@@H](O)[C@H](O)C1)C(N)=O 3838860 UWPSGSNKJQVYHE-QBPKDAKJSA-N 483.363 1.007 0 40 JDAB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5663222 AVWLAAMRGGKGRS-YRAONVGVSA-N 497.464 1.403 0 40 JDAB C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(C(F)(F)F)cc1 8752845 FOYKMQZNUYJJOF-RISCZKNCSA-N 475.445 1.741 0 40 JDAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 9255894 XGIMXOYQZKHDMV-UQBPGWFLSA-N 465.506 1.931 0 40 JDAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C1=O 9414107 RUZCNRINNMEISS-SFHVURJKSA-N 486.959 1.295 0 40 JDAB Cc1nn(CC(=O)N2CCS[C@@H]2c2ccccc2F)c(C)c1S(=O)(=O)N1CCOCC1 9690174 JOPCIXUIUSDJAE-HXUWFJFHSA-N 468.576 1.934 0 40 JDAB Cc1c(C(=O)OCC(=O)NC(=O)NC[C@@H]2COc3ccccc3O2)sc2nc3n(c(=O)c12)CCC3 9956993 VIFGSFNZNSCHMF-CYBMUJFWSA-N 498.517 1.535 0 40 JDAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C[C@H](O)COCc2ccccc2F)CC1 13000866 ZAXFEYZGWYABDR-SFHVURJKSA-N 466.531 1.481 0 40 JDAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1 13150990 OKMKXOVCFMZEST-IBGZPJMESA-N 481.521 1.567 0 40 JDAB O=C(CCNS(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14229955 WMIQZECCVWYSHP-UHFFFAOYSA-N 478.017 1.603 0 40 JDAB COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)ncnc32)cc1 15884178 SECKEDBFZOJQEM-UHFFFAOYSA-N 481.538 1.739 0 40 JDAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16011870 VVTBSMYAGVVXCF-XNGFIGEISA-N 473.316 1.789 0 40 JDAB COCCCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022319 BDKIGIFEXDTMRD-ULMVMLMRSA-N 450.333 1.862 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)C1=O 23865266 GRWLXCKCWYMBLV-DQEYMECFSA-N 475.505 1.354 0 40 JDAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc21 26112526 UBXLNURIDZWFHU-FQEVSTJZSA-N 495.579 1.263 0 40 JDAB C[C@H]1C[C@@H](OC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)O1 32736447 CKRTUCNCEWJTQW-XJKSGUPXSA-N 458.920 1.200 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)cc2)c1 35267970 CKWXPANCHOBTKY-UHFFFAOYSA-N 485.566 1.079 0 40 JDAB CC(=O)N[C@@H]1[C@@H](n2nc(COc3ccc(Cl)cc3)n(C3CC3)c2=S)O[C@@H](CO)[C@@H](O)[C@@H]1O 35590931 SZVBIROHPYNPTI-NLNMYJFZSA-N 484.962 1.098 0 40 JDAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 57122055 OYSOVPGJPTZKNO-UHFFFAOYSA-N 462.529 1.943 0 40 JDAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(I)c1 102271422 UNVVNKUQEHMICM-ZIAGYGMSSA-N 470.263 1.948 0 40 JDAB COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 238809248 NMDFCFOQBAHNPV-RFTJXAPBSA-N 810.975 1.647 0 40 JDAB biogenic,in-vitro CN1CCN(C(=O)C[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@@H]2Oc2ccccc2)CC1 257245436 IPNCKTUOEJCHFO-GMAHTHKFSA-N 453.587 1.813 0 40 JDAB COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(Cc2ccc(S(C)(=O)=O)cc2)C3)c1 514289767 OKUOLKOXVIGPIV-XZOQPEGZSA-N 499.633 1.382 0 40 JDAB biogenic,in-vitro Cc1c(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)c(=O)n(-c2ccccc2)n1C 3377011 ASYQFVORLCSZRZ-VWLOTQADSA-N 459.506 1.902 0 40 JDAB CC(=O)OC[C@@H]1O[C@@H](OCCCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4403291 HZBUORIRACTLIV-MFKCLSPESA-N 466.483 1.719 0 40 JDAB COCCN(C(=O)COC(=O)c1ccc(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9465236 YPZHCGSAEMEDEC-UHFFFAOYSA-N 472.523 1.373 0 40 JDAB Cc1ccnc(SCCn2c(N3CCc4ccccc4C3)nc3c2c(=O)n(C)c(=O)n3C)n1 9518906 YBDQNTMMVCUBSP-UHFFFAOYSA-N 463.567 1.887 0 40 JDAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 9864929 KZJZZCKRIPFMTH-QHCPKHFHSA-N 486.550 1.296 0 40 JDAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)c1C 10188040 LUGQHOGUAAVIKP-UHFFFAOYSA-N 490.519 1.875 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1 12080676 CQTQRGGJXTVMTN-SFHVURJKSA-N 453.467 1.053 0 40 JDAB CCn1c(COC(=O)CCNS(=O)(=O)c2cccnc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12544363 RHLWJNQDRYNPFH-UHFFFAOYSA-N 495.583 1.113 0 40 JDAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)CO 12890867 WPBDFYDJMZEATF-NZNSQFJMSA-N 451.614 1.770 0 40 JDAB biogenic CN(C(=O)COC(=O)c1ccc(OCC(N)=O)cc1)c1ccccc1C(=O)NCc1ccco1 12931037 RNUYQSLQXGBTNG-UHFFFAOYSA-N 465.462 1.894 0 40 JDAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@@H]2C)cc1 13040926 XIAUNAQXMJBDMS-KRWDZBQOSA-N 486.550 1.812 0 40 JDAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 13128844 DQSXNPVQIDOFIX-QGZVFWFLSA-N 484.621 1.599 0 40 JDAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 14129207 YYBNJDRHIFQJAP-INIZCTEOSA-N 495.561 1.225 0 40 JDAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)C1=O 14235107 WWKQLWBRDWESEB-JPYJTQIMSA-N 486.550 1.646 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 15551455 FEOKYORRCKUKRD-UHFFFAOYSA-N 465.597 1.457 0 40 JDAB COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)N1CCOCC1 18233614 GUNILAYPZAYZOS-QHCPKHFHSA-N 484.578 1.898 0 40 JDAB CCN(c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(C)(=O)=O 20033678 FYIOMWJJZLREKG-UHFFFAOYSA-N 469.585 1.418 0 40 JDAB CN(C(=O)COC(=O)Cc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21975952 RSERYPNCBFCTBT-UHFFFAOYSA-N 456.886 1.569 0 40 JDAB COc1ccc(C(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(OC)cc2)cc1 22797398 SPBUACCQRNURNW-OAQYLSRUSA-N 487.622 1.714 0 40 JDAB COc1ccc(OCCN2CCN(CC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)cc1 22806711 TYBBMDXMCLNQOV-UHFFFAOYSA-N 473.574 1.224 0 40 JDAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCN2CCOCC2)c(C)c1 22851106 IGDGADIDUHTKKQ-NRFANRHFSA-N 494.658 1.110 0 40 JDAB COc1ccc(CN(C)C(=O)COC(=O)c2ccc(CCNS(C)(=O)=O)cc2)cc1OC 22886862 ITMMKSFIURKTSC-UHFFFAOYSA-N 464.540 1.611 0 40 JDAB COc1ccc([C@@H](CNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)N2CCOCC2)cc1 33026053 KAPCIHAMZANHDE-HXUWFJFHSA-N 487.553 1.641 0 40 JDAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2 36386024 AAPQRZKBTXWMJR-SFHVURJKSA-N 459.568 1.783 0 40 JDAB COC(=O)c1ccc(S(=O)(=O)N2CCN(c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)cc1 56937712 MYDHTZOXPJGCHS-SFHVURJKSA-N 496.611 1.157 0 40 JDAB COc1ccc(N2C(=O)CN(CCc3ccc(OC)c(OC)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 63367023 LWBNHHPAQTYXTP-WOJBJXKFSA-N 460.552 1.769 0 40 JDAB Cc1noc(-c2ccnc(-n3cnc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)c3)c2)n1 71768377 PATFBSXVHXZNEQ-UHFFFAOYSA-N 453.484 1.246 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1 223562112 HKHAMWUPYUTDNV-UHFFFAOYSA-N 481.596 1.303 0 40 JDAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)c4cnn(C)c4)C3)n2)[nH]n1 257298935 RNYFCCTWNCGDQH-QGZVFWFLSA-N 464.578 1.442 0 40 JDAB CS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1cc(C(F)(F)F)ccc1Cl 408626820 XONCNYIDUTURNK-UHFFFAOYSA-N 457.902 1.963 0 40 JDAB CN1CCN(c2ncccc2CNC(=O)C(=O)Nc2cccc(Cl)c2-n2cccn2)CC1 520070031 JOPOAQNEACTYKS-UHFFFAOYSA-N 453.934 1.927 0 40 JDAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cccc(C(F)(F)F)c2)CCCCOC[C@H](O)[C@@H]1O 643584742 JAPDOFYOMFICRR-ACRUOGEOSA-N 490.519 1.933 0 40 JDAB COc1c(OC[C](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21 1560404602 PXZIITKZUXBVTK-UHFFFAOYSA-N 493.544 1.507 0 40 JDAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccccc1 2144419 PHFSXCSUCQEIDH-VZWFDDOASA-N 476.554 1.940 0 40 JDAB COc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCc1ccc(Cl)cc1 3402454 YJZPGCKMDOGCCZ-UHFFFAOYSA-N 487.896 1.947 0 40 JDAB COc1ccc([C@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)N2CCCC2)cc1 8706841 JQPNJHQCIVZIEN-QHCPKHFHSA-N 488.610 1.746 0 40 JDAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 9576657 RCOQGPUZNIKNNS-LJQANCHMSA-N 465.959 1.552 0 40 JDAB CC(C)c1ccc(NC(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1 9665617 XGWHTEWHYMZVRA-UHFFFAOYSA-N 459.528 1.643 0 40 JDAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9723498 JBWLBASCFJSXNP-INIZCTEOSA-N 456.524 1.653 0 40 JDAB COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9884922 LZLZOMLTFQZHFJ-IZZDOVSWSA-N 460.508 1.911 0 40 JDAB Cc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12549490 WTHIITVRUBNWHH-UHFFFAOYSA-N 452.554 1.818 0 40 JDAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O 12690852 GNRIDEUFAPJBHE-NPMXOYFQSA-N 453.451 1.225 0 40 JDAB CCOC(=O)c1sc2ncn(CC(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)c(=O)c2c1C 12918164 OLRWCJUEBYQDRI-CQSZACIVSA-N 493.563 1.752 0 40 JDAB CC[C@@H](C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 13040137 MYAYYMBEKFRBFN-RTBURBONSA-N 471.645 1.116 0 40 JDAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 13508161 ZSOHGBWWZLGXAO-JOCHJYFZSA-N 470.526 1.986 0 40 JDAB Cc1c(CCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 13625171 VCOKITZPGJJKOP-ROUUACIJSA-N 459.520 1.933 0 40 JDAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@H]2CCOc3ccccc32)cc1 19357165 SJNLOWSKVUGPJI-IFXJQAMLSA-N 475.523 1.495 0 40 JDAB COc1cccc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)c1 21455194 XMADEWMJJZMSEH-UHFFFAOYSA-N 477.319 1.862 0 40 JDAB COc1cc(C(=O)NCCN2CCOCC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254713 ZRUNPFATLNWPLE-UHFFFAOYSA-N 495.573 1.871 0 40 JDAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(Cl)cc12 22505798 ZKFKYDYVSZTZPM-CQSZACIVSA-N 454.932 1.465 0 40 JDAB Cc1cc(N2CCN(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)n1 28891290 GBRIXKQKTUYHKS-UHFFFAOYSA-N 474.631 1.427 0 40 JDAB C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C[C@H](C)O1 30596383 DPOXEDNRLJBSTJ-IRXDYDNUSA-N 453.586 1.500 0 40 JDAB CS(=O)(=O)c1ccc(C(=O)c2c(N)c(C(=O)NCCCN3CCOCC3)c3ccccn23)cc1 32611778 VDFQYBPCYLIBFA-UHFFFAOYSA-N 484.578 1.608 0 40 JDAB CC(=O)O[C@@H]1CO[C@H](n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34721106 VWRHWEAGFVUFRA-DZUCGIPZSA-N 488.375 1.256 0 40 JDAB COCCN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 34858990 NHZMLDURHLMAFJ-UHFFFAOYSA-N 463.538 1.205 0 40 JDAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)CC2)cc1 35306398 DXLLQAFQHPMFEL-KRWDZBQOSA-N 484.578 1.959 0 40 JDAB COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1)C(=O)OC 36569767 KKFYYBMTFUVOEY-PBHICJAKSA-N 465.304 1.934 0 40 JDAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4cc(OC)c(OC)c(OC)c4)cnc32)c1 40478165 YZRRQXZUJQDOIY-UHFFFAOYSA-N 480.481 1.709 0 40 JDAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)n2nc(C)cc2C)CC1 57478086 SLGHTGOMGZHYMZ-UHFFFAOYSA-N 472.571 1.832 0 40 JDAB CCc1ccc(C(=O)N2CCN(C(=O)NCCc3ccc(S(N)(=O)=O)s3)CC2)cc1 58178741 MKNDXBSTIDOXNZ-UHFFFAOYSA-N 450.586 1.668 0 40 JDAB CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC 67287416 XUDSFKYPYVZTPK-OAQYLSRUSA-N 476.530 1.048 0 40 JDAB Cn1cc(C(=O)N2CCSCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337174 IRVDQZPBSORNPH-UHFFFAOYSA-N 470.020 1.773 0 40 JDAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 102967349 ZNSJKSGSZMLRQF-YJMUNGTFSA-N 486.473 1.238 0 40 JDAB CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@H]1C(=O)O 103152089 BHZXIKVQEXLQCR-GRXQJBFDSA-N 471.510 1.929 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2nc(C)n[nH]2)C1 222548216 BTHBNDBAQFNURL-OAHLLOKOSA-N 453.590 1.739 0 40 JDAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222966276 TVNQORKPELFUBQ-KRWDZBQOSA-N 464.563 1.992 0 40 JDAB Cc1nc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)no1 643570489 BXUUTSXAKFAWPV-INIZCTEOSA-N 463.922 1.905 0 40 JDAB CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)cn1 2731521 XUTIBJKQVLMYNY-ABAIWWIYSA-N 466.570 1.207 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCn1nnc2ccccc2c1=O 3374419 KQGIFBCKIQVLQJ-KTRBRXNASA-N 463.903 1.524 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 4144025 BPAGEQCGZBJBHS-UHFFFAOYSA-N 477.539 1.452 0 40 JDAB COCCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(C)s2)sc(C(N)=O)c1C 8880139 PZJJOIATNJWXKP-UHFFFAOYSA-N 497.551 1.240 0 40 JDAB CCOC(=O)CN(CCP(=O)(O)CCN(CC(=O)OCC)C(=O)OCC)C(=O)OCC 8951291 FPXIQZIVOICAMU-UHFFFAOYSA-N 468.440 1.300 0 40 JDAB Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8991085 PKGMIPKHHTWFMG-QZTJIDSGSA-N 459.520 1.851 0 40 JDAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 9216722 MEBAUVLMDDLFKC-GBXCKJPGSA-N 469.563 1.978 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N(C)CC(=O)NCc3ccco3)c2c1 9254997 FSNZOCXSNOENIF-UHFFFAOYSA-N 474.539 1.540 0 40 JDAB O=C(O)CCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CCCC(=O)O)C4=O)cc2C1=O 9404784 HLBLIQLSJOGVEI-UHFFFAOYSA-N 492.440 1.839 0 40 JDAB CCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2)sc(C(C)=O)c1C 9493559 GSQKWGWSIDVSQC-UHFFFAOYSA-N 482.536 1.896 0 40 JDAB COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1 9509873 FPXZFAVRKNJGEA-UHFFFAOYSA-N 484.914 1.672 0 40 JDAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9577611 PBUTWCKICRIMGC-LJQANCHMSA-N 465.959 1.818 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)[C@H]1CCS(=O)(=O)C1 9613382 FPRSWVHQVPAMBB-KSSFIOAISA-N 472.361 1.252 0 40 JDAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9724916 OHECTGFUHGNPFH-UHFFFAOYSA-N 462.572 1.305 0 40 JDAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CC1 9866269 NPPYKKBNCSMBEK-UHFFFAOYSA-N 464.478 1.686 0 40 JDAB Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)c1C 12692652 YPOCQKOBJREFOX-CJAUYULYSA-N 469.586 1.887 0 40 JDAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12804874 QZKBGMWXHJNDCE-KBXCAEBGSA-N 484.578 1.647 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 14114715 CLSBMXREZPJSHI-INIZCTEOSA-N 465.576 1.073 0 40 JDAB COc1ccccc1C(=O)N1CCN(CCNC(=O)C(=O)NCc2ccc(Cl)cc2)CC1 19831506 ABDHSUKRZIVSHB-UHFFFAOYSA-N 458.946 1.539 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1C 20032194 YXUCBJGJWVFOOF-GOSISDBHSA-N 495.623 1.758 0 40 JDAB CCOC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 22229332 OGLPBFMTQDOZJS-UHFFFAOYSA-N 489.550 1.182 0 40 JDAB Cc1cc(CN2CCN([C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)no1 22919686 FZVOODNJLPIDRK-GOSISDBHSA-N 461.588 1.912 0 40 JDAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)c3s2)C1 33141261 FXNJIYJKXGUEJY-OAHLLOKOSA-N 498.565 1.251 0 40 JDAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)C1 34865683 LOODBELPDDEKOM-HOTGVXAUSA-N 499.545 1.884 0 40 JDAB CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]1OC(=O)c2ccccc21 36378557 SOROUYSPFADXSN-IIGZFKQGSA-N 481.530 1.646 0 40 JDAB biogenic,in-man C[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 36397753 KHRYYSPDIBLNIC-CYBMUJFWSA-N 463.947 1.843 0 40 JDAB Cc1cc(F)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 40050363 YLICENHIQDLMBM-UHFFFAOYSA-N 456.517 1.601 0 40 JDAB CC(C)(C)OC(=O)N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 40119646 SUCUAIXRSNWPAG-UHFFFAOYSA-N 454.549 1.239 0 40 JDAB COCCN1C(=O)/C(=C(\C)NNc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)C(=O)NC1=S 95617535 JMYBGCPRBBKMDF-XDJHFCHBSA-N 488.591 1.908 0 40 JDAB Cc1cnc(CNC(=O)c2ccc3c(c2)[C@H](c2ncn(C(C)C)n2)CN3S(C)(=O)=O)cn1 96156457 GEHYDFHIMDQQOO-GOSISDBHSA-N 455.544 1.799 0 40 JDAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2=O)cc1 96232390 ZMSNJBOJTSQEDE-FQEVSTJZSA-N 451.527 1.682 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](C)O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 105351510 XHTCCVSZASATDB-ZADQJZCYSA-N 499.951 1.701 0 40 JDAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC 222788441 IMVNJTNECKRPMO-UHFFFAOYSA-N 462.572 1.715 0 40 JDAB CCN(CC(=O)NCCSc1nc(C)n[nH]1)S(=O)(=O)c1ccc(Br)cc1 226054332 BTMSJYVSWQQKJH-UHFFFAOYSA-N 462.395 1.795 0 40 JDAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 257223032 DVPGHZDJTUSYAV-DEOSSOPVSA-N 480.569 1.674 0 40 JDAB CN(C)S(=O)(=O)c1ccc(F)c(C(=O)NS(=O)(=O)c2cccc(Br)c2)c1 257231528 GHDGUMYZEDIVQJ-UHFFFAOYSA-N 465.322 1.957 0 40 JDAB COc1ccc(CN(C)[C@H]2CN(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3)C[C@@H]2O)cc1 257328140 XEIJKRPIDWHVCX-DQEYMECFSA-N 467.614 1.563 0 40 JDAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 408601686 GLUCEHCGWYZUFL-UHFFFAOYSA-N 451.520 1.478 0 40 JDAB CN1CCN(C(=O)Cc2ccc(NC(=O)c3cnc4c(c3)c(O)nc(=O)n4C3CC3)cc2)CC1 516541182 BBBKGCOQVYOLEY-UHFFFAOYSA-N 462.510 1.401 0 40 JDAB NC(=O)CN1C(=O)/C(=c2\sc3nc(-c4ccccc4Br)nn3c2=O)c2ccccc21 2391606 BGBVZXMGHTWJQK-NXVVXOECSA-N 482.319 1.330 0 40 JDAB O=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12 4259856 GQGLVGLUBUIBMG-VNTMZGSJSA-N 481.517 1.385 0 40 JDAB biogenic,in-vitro CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 6194911 RHQRQPFBBYMAIY-GFCCVEGCSA-N 468.919 1.172 0 40 JDAB COc1ccc(-n2nc3c(c2NC(=O)CN2C(=O)c4ccccc4C2=O)CS(=O)(=O)C3)cc1 8910395 XKLRRZUEXQYJDU-UHFFFAOYSA-N 466.475 1.544 0 40 JDAB O=C(Cn1cnc2ccccc2c1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9377319 UTFLVNLDNUDJJF-UHFFFAOYSA-N 453.458 1.923 0 40 JDAB Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=O)n(-c2ccccc2)n1C 13112896 BSTKIWYDYVENDV-UHFFFAOYSA-N 487.557 1.569 0 40 JDAB COc1cccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(C)(=O)=O)c1 13649637 LJGAJCMMTWTRAP-UHFFFAOYSA-N 481.596 1.303 0 40 JDAB O=C(CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)N1CCN(c2ccccn2)CC1 14070291 NJJBQGNPBLNGPB-SFHVURJKSA-N 457.604 1.893 0 40 JDAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 14231440 QPAZHEJUMGZGAN-HXUWFJFHSA-N 466.563 1.639 0 40 JDAB CCN(CC)S(=O)(=O)N1CCN(Cn2nc(-c3ccncc3)n(C3CC3)c2=S)CC1 14244937 QVIGQABTQJSTPM-UHFFFAOYSA-N 451.622 1.973 0 40 JDAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15959940 JRYQNWMJLSPOCK-BNVGKWPLSA-N 496.907 1.255 0 40 JDAB biogenic COc1ccc(CCNC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1OC 16689767 JGAPZFQSKOORIV-SFHVURJKSA-N 475.567 1.332 0 40 JDAB O=C(CNC(=O)c1cccc(Br)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 18151697 QTXUJYFAOWKPEY-UHFFFAOYSA-N 496.383 1.516 0 40 JDAB COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(F)c(F)c1F)C(=O)OC 20721605 PWFQCDPWDYSJFN-SCLBCKFNSA-N 454.405 1.979 0 40 JDAB COc1ccc(S(=O)(=O)NCCCN2CCN(C)CC2)cc1C(=O)N1CCC(C)CC1 22829995 IYBLKGSYUOJGKT-UHFFFAOYSA-N 452.621 1.483 0 40 JDAB O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1)N1CCCC1 25777544 UBTWVNUSFSQTKB-UHFFFAOYSA-N 494.595 1.148 0 40 JDAB O=c1n(CCN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)nc2ccccn12 26923110 HLZNCKDBTPOEPW-UHFFFAOYSA-N 472.390 1.327 0 40 JDAB CCOC(=O)c1sc(Nc2ccc(NC(=O)C[C@H](NCCOCCO)C(=O)O)cc2)nc1C 65090317 ITKLYQHFFAIPEI-INIZCTEOSA-N 480.543 1.752 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225429834 GCPHSEZLZQXUOF-MRXNPFEDSA-N 450.536 1.602 0 40 JDAB COc1ccc(-c2cc(C(=O)N(C)[C@@H]3CC[C@@H](N4CCN(C(C)=O)CC4)[C@@H]3O)nn2C)cc1 257322157 WEUOEXPLNSTREU-MQSCRBSSSA-N 455.559 1.224 0 40 JDAB CCC[C@@H](C(=O)NC1CCCC1)N(CCN(CC)CC)C(=O)c1snc(C(N)=O)c1N 6501018 UQEMHTCYYCHGDE-HNNXBMFYSA-N 452.625 1.836 0 40 JDAB COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(C(C)(C)O)nn2)CC1 8254399 NZUBGKUCTBLMNM-AQNXPRMDSA-N 468.602 1.573 0 40 JDAB biogenic,in-vitro Cc1cccc(-n2nc3c(c2NC(=O)CN2C(=O)c4ccccc4C2=O)CS(=O)(=O)C3)c1 8910498 SNOBXNWIHLESSX-UHFFFAOYSA-N 450.476 1.844 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)nc1 9613415 GVVYWPYXJCFUMJ-UHFFFAOYSA-N 453.904 1.860 0 40 JDAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@@H](CCS(C)(=O)=O)C1=O 9730346 OKKQCSRZNRKHMM-HNNXBMFYSA-N 493.563 1.885 0 40 JDAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1nc2ccccc2c(=O)[nH]1 10282231 HNBLILJAFLKYSU-MRXNPFEDSA-N 457.556 1.687 0 40 JDAB CNS(=O)(=O)c1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc(C)c1C 11451192 ASLKWDFSCCWAKE-UHFFFAOYSA-N 471.626 1.856 0 40 JDAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140254 LGIAZKMBWCMTNF-GOSISDBHSA-N 471.457 1.274 0 40 JDAB NC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)sc2c1CCCC2 12568735 UCILSJOMGQWJNS-JOCHJYFZSA-N 454.508 1.894 0 40 JDAB O=C(CSc1nnc2n(Cc3ccccc3F)c3ccccc3n12)Nc1c[nH]c(=O)[nH]c1=O 13084048 VTYRZEWEGTYFQV-UHFFFAOYSA-N 465.470 1.979 0 40 JDAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 14099801 UEWGMRNHZJPBKH-UHFFFAOYSA-N 496.449 1.885 0 40 JDAB CC(C)Cn1nnn(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1=S 19079262 HEOFUXOMKIGRJY-UHFFFAOYSA-N 454.607 1.434 0 40 JDAB COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1 19593908 YNGQHIKEHKVHDR-HSZRJFAPSA-N 495.584 1.929 0 40 JDAB COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1 19973382 BWBIFMJQZWHSPB-QHCPKHFHSA-N 489.536 1.801 0 40 JDAB CN(C)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20033051 YFNHCQFFRRWREA-UHFFFAOYSA-N 453.586 1.436 0 40 JDAB CCc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22808417 LOYDGDFKJXYQAP-UHFFFAOYSA-N 450.543 1.650 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccnc(N4CCOCC4)c3)CC2)cc1 23143619 SUZQWFSGOVFLAT-UHFFFAOYSA-N 489.598 1.533 0 40 JDAB CNS(=O)(=O)c1cc(NC(=O)CSc2nnnn2CCc2cccs2)ccc1C 24790352 XJCGYOZUYJVLPQ-UHFFFAOYSA-N 452.587 1.925 0 40 JDAB Cn1nc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1=O 24895572 NEFVCZMINKFSSL-UHFFFAOYSA-N 456.480 1.995 0 40 JDAB C[C@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 30731600 JQNVCUBPURTQPQ-BMZRUTLMSA-N 480.642 1.712 0 40 JDAB biogenic,in-vitro COCCN(C(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32768196 AUBSJJYOPCSAME-IBGZPJMESA-N 469.542 1.718 0 40 JDAB C[C@@H](OC(=O)CCN1C(=O)CCC1=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32777549 YHSTZCADOQQQBL-CYBMUJFWSA-N 471.432 1.951 0 40 JDAB O=C1N[C@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(O)=Nc2ccccc21 36593751 PFMPKGUTBCCZQF-LJQANCHMSA-N 474.514 1.839 0 40 JDAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c2ccccc2O1 222794349 KUWYGPKCLMPKOH-OAQYLSRUSA-N 490.534 1.362 0 40 JDAB CN1CCN(Cc2ccnc(N3CCOCC3)n2)C[C@H]1C(=O)Nc1cccc(N2CCCC2)c1 257226565 FLEPMCSMKNGMFU-QHCPKHFHSA-N 465.602 1.668 0 40 JDAB C[C@@]1(C(=O)N2CCOCC2)CN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)CCO1 257327688 XCGUHHZVDLVXNQ-QFIPXVFZSA-N 462.547 1.761 0 40 JDAB C[C@]1(O)COC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)C[C@@H]1NS(C)(=O)=O 257339278 ZBADXJUKNSWRTO-ICSRJNTNSA-N 466.535 1.280 0 40 JDAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1 260752452 YKBKWPZQJTYAJI-WIYYLYMNSA-N 457.552 1.769 0 40 JDAB CO[C@]1(c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 504672366 YIVKIDWTTVMRBY-HJGHSPLBSA-N 480.941 1.372 0 40 JDAB O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1N2Cc1cccc(F)c1 575421191 NOTPRVLICDJDQP-MYGLTJDJSA-N 482.574 1.614 0 40 JDAB CC(=O)N1CCN(C(=O)c2nccnc2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913407 VXPKTNVLMMFCHY-MQSCRBSSSA-N 480.606 1.039 0 40 JDAB CC(C)Cn1c(N)c(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)c(=O)n(C)c1=O 3417531 FGTRHMUSWYXJEW-MRXNPFEDSA-N 486.554 1.401 0 40 JDAB O=C(Cn1nnc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9499464 HWGYDLXBUYDTKB-UHFFFAOYSA-N 458.569 1.423 0 40 JDAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc21 9631483 ZJDJAPDGULBITJ-UHFFFAOYSA-N 488.504 1.743 0 40 JDAB CCOC(=O)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 9633945 NSGOMWITCZTLSP-UHFFFAOYSA-N 492.506 1.485 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(OC)cc1OC 10157506 GKJVUANUJTYANU-UXHICEINSA-N 484.509 1.461 0 40 JDAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)O[C@H](C(=O)N1CCOCC1)c1ccccc1 12789150 VYYDIJCAZDKWRV-NRFANRHFSA-N 471.535 1.649 0 40 JDAB C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1 12997785 FUOZPHMKBIKZHI-YOEHRIQHSA-N 452.529 1.601 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(c4ccccc4C)CC3)CC2)cc1 13057443 SZWSNEHUQPORMU-UHFFFAOYSA-N 456.612 1.959 0 40 JDAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 13109807 UPUKGAADBVNTKO-UHFFFAOYSA-N 464.906 1.791 0 40 JDAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC1CC1 13628020 ASCAKNMBJXRQPR-FTRWYGJKSA-N 451.589 1.905 0 40 JDAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 13734185 SEOKFADKIPUAOL-INIZCTEOSA-N 481.571 1.958 0 40 JDAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14242606 IBMDDKUUCXUBRC-UHFFFAOYSA-N 453.615 1.879 0 40 JDAB NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(I)cc2)cc1 16401635 PWKJOARLFWXSOS-UHFFFAOYSA-N 452.295 1.417 0 40 JDAB CC(=O)OC[C@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 22066800 IBUZGVQIKARDAF-RKQHYHRCSA-N 492.692 1.434 0 40 JDAB in-vitro COc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)NC(C)C 26177482 BUFKHODFHWSZGU-UHFFFAOYSA-N 469.585 1.399 0 40 JDAB Cc1ccc(S(=O)(=O)c2cnc(N3CCN(CC(=O)N4CCCCC4)CC3)nc2N)cc1 71771791 VQBCWQCNBXQWMX-UHFFFAOYSA-N 458.588 1.335 0 40 JDAB COCCNC(=O)c1c(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)sc2c1CCCC2 95347395 VLGSMLHLNIOMCS-UHFFFAOYSA-N 491.658 1.182 0 40 JDAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 96579173 NZNSRRNHCAEJHA-QGOAFFKASA-N 458.482 1.123 0 40 JDAB Cc1ccc(Cl)cc1S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1 106049392 WXDBSSKSMZZEJO-QGZVFWFLSA-N 451.010 1.549 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@H](C)[C@H]24)CC1 257361292 XOYYBFLPFJVFEL-GYQISZKLSA-N 483.521 1.381 0 40 JDAB COc1ccc(OC)c(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)c1 408630896 XPZLDYSFHGNMRM-UHFFFAOYSA-N 463.556 1.348 0 40 JDAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)cc1OC 409390855 LVMQNDPULQGBOJ-MRXNPFEDSA-N 463.556 1.728 0 40 JDAB CS(=O)(=O)N1CCN(CCNC(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)CC1 623769478 AAAHEYOVIZYJKW-NRFANRHFSA-N 488.589 1.793 0 40 JDAB O=C1Nc2c(c(=O)nc(O)n2-c2ccc(F)cc2)[C@@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 1838861 ZCFFOCOGMXRRFJ-SFHVURJKSA-N 484.387 1.765 0 40 JDAB CCc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)s1 2712634 NRWBVAWFJFUUMI-UHFFFAOYSA-N 491.555 1.766 0 40 JDAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccccc2)C1 8611609 XHHJPGFRWPSTFE-LJQANCHMSA-N 456.568 1.308 0 40 JDAB NC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4cccc5ccccc45)S[C@@H]32)CC1 8636510 JPRVWKLXOIJEFN-DARKYYSBSA-N 468.579 1.557 0 40 JDAB biogenic,in-vitro O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8898001 GIZUOYUPQHLDFU-UHFFFAOYSA-N 484.944 1.399 0 40 JDAB CNC(=O)NC(=O)[C@@H](OC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F)c1ccccc1 9283238 VUMMOAMOFGHBGZ-WMZOPIPTSA-N 497.570 1.966 0 40 JDAB COc1ccc(CCNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9409547 BZOMRICBKSINLG-SFHVURJKSA-N 473.595 1.960 0 40 JDAB CCn1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9731658 ZDZIMAHTGODKPY-UHFFFAOYSA-N 485.570 1.026 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(NS(C)(=O)=O)c3)CC2)cc1 10112118 OCYPPPSSWJUFMW-UHFFFAOYSA-N 451.570 1.822 0 40 JDAB COCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)ccc1OC 10549975 ZABOKFZBXSBXMZ-UHFFFAOYSA-N 457.530 1.244 0 40 JDAB CCOC(=O)C1=C(COC(=O)CN2CCCCCC2=O)NC(=O)N[C@@H]1c1ccc(OC)cc1 11385395 XWZUHWKZFBLPIQ-OAQYLSRUSA-N 459.499 1.812 0 40 JDAB CCCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c(=O)n(C)c(=O)n(C)c2n1 11758096 IZADAZXQFDPSMF-UHFFFAOYSA-N 457.512 1.482 0 40 JDAB COCCN(CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1nc2ccccc2c(=O)[nH]1 12569628 YNNSOBHOSUUJBS-UHFFFAOYSA-N 455.540 1.659 0 40 JDAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12675527 ZSJQOCHXWJIJPX-HXUWFJFHSA-N 497.570 1.638 0 40 JDAB COCCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12866929 UIGURHSJYSHEDU-UHFFFAOYSA-N 472.542 1.660 0 40 JDAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccn2)CC1 13112976 ZIUMWNGYYPFGRF-UHFFFAOYSA-N 450.948 1.718 0 40 JDAB CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 13361479 CXBGOBGJHGGWIE-IYJDUVQVSA-N 456.539 1.641 0 40 JDAB biogenic,in-vitro CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)c2O1 14129024 QHGSRIKGRKTAOG-QGZVFWFLSA-N 494.591 1.883 0 40 JDAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 14164270 XCQWJVLMNCMBIG-SJORKVTESA-N 499.636 1.355 0 40 JDAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCn1nc(-c2cccs2)oc1=O 14242129 JULAPPUUGDCZDO-UHFFFAOYSA-N 452.514 1.853 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1 15858234 ORUCEKMQIGRUFK-UHFFFAOYSA-N 471.944 1.026 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)C[C@@H](C)O1 16711672 UNVOMBNCEWWMTG-GASCZTMLSA-N 457.508 1.719 0 40 JDAB Cc1nnc(SCCCn2c(N3C[C@H](C)O[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1 17144291 XVYQPMPTZIDDAW-PHIMTYICSA-N 451.578 1.379 0 40 JDAB COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc(C(N)=O)c1C 20294966 HRSOIUCXGFGHDJ-UHFFFAOYSA-N 474.539 1.427 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 22227901 CKMSTAHIERZNRT-UHFFFAOYSA-N 454.570 1.627 0 40 JDAB Cc1nn(C)c2sc(C(=O)N3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)cc12 22539434 CDPAVOVGUZPASF-UHFFFAOYSA-N 490.611 1.322 0 40 JDAB COc1ccc(OCCN2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1 22928991 CGUJDHQMLNRPCO-UHFFFAOYSA-N 458.584 1.979 0 40 JDAB CC(C)CCN1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1=O 25666405 HJEGECPHPAZRKK-ZDUSSCGKSA-N 478.434 1.991 0 40 JDAB CN(CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)Cc1nc2ccccc2c(=O)[nH]1 35267927 UADGKGRSEWEFHY-DEOSSOPVSA-N 462.510 1.329 0 40 JDAB COc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)n2)c(F)c1 44901758 PQJYNPCXWHMPOF-OAHLLOKOSA-N 451.520 1.730 0 40 JDAB C[C@@H](C(=O)NC1CC1)N1CCN(CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)CC1 97527163 OOBXPEUKNQJCLC-IBGZPJMESA-N 470.614 1.671 0 40 JDAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1 100759696 WSNFWUZGJVMDRE-CMKODMSKSA-N 493.626 1.908 0 40 JDAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224326775 KOMDUVXNVXRIBW-UHFFFAOYSA-N 457.478 1.843 0 40 JDAB COC(=O)C1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1 225727663 JBCYLBQMQTWNBA-UHFFFAOYSA-N 454.545 1.060 0 40 JDAB O=C(O)COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O 256027927 KAECKCLHMTZKJI-ZSOIEALJSA-N 459.281 1.987 0 40 JDAB O=C(CCCn1c(C(F)(F)F)nc2ccccc21)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 257232898 GMXMMCVDKNRXFL-GGPKGHCWSA-N 470.492 1.490 0 40 JDAB O=C1N[C@@H]2CN[C@@H](C2)C(=O)NC[C@H]2O[C@H](CCOc3cc(-c4ccncc4)ccc31)CC[C@@H]2O 514287437 BZCSAMMMNACKQA-LUEXDFBHSA-N 466.538 1.016 0 40 JDAB CCN1CCC[C@H]1CNC(=O)CCCN1C(=O)[C@@H]2Cc3cc(OC)c(OC)cc3CN2C1=O 526052595 QNDFBNQVZVFXCB-OALUTQOASA-N 458.559 1.773 0 40 JDAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 575425678 HBODNSABRJKPLS-MRXNPFEDSA-N 452.510 1.411 0 40 JDAB C[C@@H]1CCCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)C1 930534 BSZGGVPFXJJXJC-CQSZACIVSA-N 459.547 1.972 0 40 JDAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1 1702747 HJMTYPSAAWWNEJ-UHFFFAOYSA-N 474.520 1.486 0 40 JDAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1)C(=O)NC(N)=O 2618044 ALINGPGPTVXDGX-LBPRGKRZSA-N 492.558 1.999 0 40 JDAB Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1 2661105 PLAWEJLXZOIZOR-UHFFFAOYSA-N 464.598 1.346 0 40 JDAB CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1 3310895 QHQLIXUZULSWGB-UHFFFAOYSA-N 461.496 1.282 0 40 JDAB C[C@H]1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1 6528727 RPAIKXNGOSUNBA-HNNXBMFYSA-N 460.494 1.962 0 40 JDAB Cc1ccccc1-c1nc(SCC(=O)NC[C@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 8598733 BKSXSIPUNPGVCC-CQSZACIVSA-N 455.540 1.390 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)Nc3ccc4c(c3)OCO4)C2)cc1 9135159 MROGSJYTMPSSKW-INIZCTEOSA-N 489.550 1.970 0 40 JDAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)cc1 9576607 ZDJFIYMBNHEZED-HXUWFJFHSA-N 479.530 1.047 0 40 JDAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9951876 JVMKBFQGBXJMKL-GOSISDBHSA-N 455.540 1.541 0 40 JDAB O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12037574 NMPNGWRQDLSRLQ-UHFFFAOYSA-N 486.506 1.420 0 40 JDAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)CC1 12409957 PYGLHBWXULLVJF-LLVKDONJSA-N 479.324 1.843 0 40 JDAB COc1ccccc1CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12601322 RSFWXYIGJBFWKX-UHFFFAOYSA-N 489.594 1.522 0 40 JDAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCCO2 12681634 AQGQINNEFNAMFR-QKFKETGDSA-N 477.481 1.078 0 40 JDAB O=C(Cn1ncc(=O)c2ccccc21)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 12995072 ACWSCPINONXJLB-UHFFFAOYSA-N 485.566 1.036 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)CC2)cc1OC 13102597 SPDKHMOOKXSFIN-MRXNPFEDSA-N 491.541 1.729 0 40 JDAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 13503197 FOQGOTRQRLETMQ-LJQANCHMSA-N 479.986 1.942 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)CC1 15905649 JNTKIPINKPMEEC-KCOOYEKVSA-N 468.510 1.232 0 40 JDAB CCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(S)nc(N)nc32)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC 17353189 YCMCIJGOJJFDEN-MHDFIVLYSA-N 467.504 1.191 0 40 JDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 19707748 UUEXNVWSKMXLHB-DJDHSFSDSA-N 494.411 1.563 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1cccc(Cl)c1 19818639 WBLOREGZEAUGHD-OAQYLSRUSA-N 487.963 1.957 0 40 JDAB CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 20533435 PZYXMELLNCYFSD-UHFFFAOYSA-N 475.391 1.382 0 40 JDAB COc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1S(=O)(=O)N(C)Cc1ccccc1 20882986 MUXRNZLCTKWWDJ-UHFFFAOYSA-N 460.508 1.822 0 40 JDAB CC(C)CN(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@H]1CCS(=O)(=O)C1 22085288 UHMSSHXKKUBILS-AWEZNQCLSA-N 471.580 1.474 0 40 JDAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(N)=O)CC1 22246867 HEACPHJQNLJHPB-LJQANCHMSA-N 459.568 1.617 0 40 JDAB COc1cccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)c1 22531784 AOMGZRKCKKEDHD-WIYYLYMNSA-N 451.479 1.311 0 40 JDAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N3CCC(C(=O)NC)CC3)c2)S1 23180699 WMYXZPIPIOQRSI-GOSISDBHSA-N 473.599 1.953 0 40 JDAB CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)NCc1ccco1 32124510 VFPKWEJDBNAVDV-QKKBWIMNSA-N 456.499 1.854 0 40 JDAB biogenic NC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 35963748 AAAZRMGPBSWFDK-UHFFFAOYSA-N 476.502 1.811 0 40 JDAB CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)CC1 36625468 SKHFTBVCSAVJRN-JOCHJYFZSA-N 473.551 1.306 0 40 JDAB Cc1ccc([C@@H](CN2CCOCC2)NCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 49611704 XSGVZLXBNQCGHO-FYYLOGMGSA-N 475.611 1.767 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1 57093559 DTLASVUMNJUMTB-SIMDFCGZSA-N 458.902 1.997 0 40 JDAB COc1cc([C@@H](c2nnnn2Cc2ccco2)N2CCC(C(N)=O)CC2)cc(OC)c1OC 57671304 DTPCIKNMZSXIAE-IBGZPJMESA-N 456.503 1.627 0 40 JDAB COCCNC(=O)[C@H](C)OC(=O)c1ccc(NC(=O)N[C@H]2CCN(c3ccccn3)C2)cc1 1671711804 FTLPXXXAXDXLKR-LPHOPBHVSA-N 455.515 1.790 0 40 JDAB Cn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 922318 STYHICIOYGNIQD-UHFFFAOYSA-N 479.628 1.998 0 40 JDAB CCOC(=O)c1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(C(=O)OCC)c1 9120358 QVFJVLFNFKXCHZ-UHFFFAOYSA-N 450.469 1.705 0 40 JDAB CN(C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)[C@@H]1CCS(=O)(=O)C1 9217158 SMEZLLLKCHFERD-OAHLLOKOSA-N 452.510 1.475 0 40 JDAB O=C(Cn1nnc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9366485 ZXKXIZHAUIAOQW-UHFFFAOYSA-N 484.538 1.035 0 40 JDAB Cn1cccc1[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9605446 LBOJNVSFYLKDCJ-OAQYLSRUSA-N 488.610 1.856 0 40 JDAB CC1=NN(CCN2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2[C@H]1C 9707535 PGZOBRYHBUVBEN-IBGZPJMESA-N 470.622 1.625 0 40 JDAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12789883 DYAOEDUYCSAANK-NRFANRHFSA-N 451.479 1.313 0 40 JDAB CC(C)[C@@H](C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12988727 LZMFNIHEZHDPOD-OAHLLOKOSA-N 454.545 1.562 0 40 JDAB COc1ccc(CNC(=O)CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 13629692 KFVYAHAPNVCPQZ-IBGZPJMESA-N 489.594 1.927 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 14067654 ICIGUZFFWLWJIV-SFHVURJKSA-N 461.588 1.738 0 40 JDAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc(F)cc1 14344329 KVRLAAKMBQUQII-UHFFFAOYSA-N 452.483 1.297 0 40 JDAB O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCC(O)CC3)N2C1 15708741 IHKWCEBRDKQMBU-SCTDSRPQSA-N 463.966 1.166 0 40 JDAB biogenic,in-vitro COC(=O)[C@@H](CC(C)C)NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 15989284 NGOYSXKQJRVJFL-FXAWDEMLSA-N 481.615 1.604 0 40 JDAB O=C1N[C@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 16045947 BOKFVHYCCBZQCE-QHCPKHFHSA-N 472.542 1.569 0 40 JDAB O=C(COc1ccccc1)NCCCN1CCN(CCCNC(=O)COc2ccccc2)CC1 22585400 NJHIWUVNEASWIK-UHFFFAOYSA-N 468.598 1.775 0 40 JDAB O=C1NC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)N2C[C@@H](NCc3ccc(F)cc3)C[C@@H]12 22936876 LWNSZAHBLGNILB-ZRBLBEILSA-N 480.588 1.381 0 40 JDAB biogenic,in-vitro Cn1cc(S(=O)(=O)N2CCC(C(=O)N(Cc3cccs3)C3CC3)CC2)cc1C(N)=O 23196664 VLLGHWRTIMSSCI-UHFFFAOYSA-N 450.586 1.777 0 40 JDAB CSCC[C@H](C(=O)OCC(=O)NC[C@H]1COc2ccccc2O1)N1C(=O)c2ccccc2C1=O 23221935 PWECRHKPSCUUKB-MAUKXSAKSA-N 484.530 1.904 0 40 JDAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23818342 KPOAUOPBFOCVRF-UHFFFAOYSA-N 460.534 1.338 0 40 JDAB CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)C1=O 24833752 RZSZIBZCHGALMN-HSZRJFAPSA-N 455.515 1.359 0 40 JDAB COc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1 25460802 UNRJOMXMWTYNJL-JOCHJYFZSA-N 485.606 1.989 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)c(C)c1 25677458 XELRVUCEFXUSJZ-HNNXBMFYSA-N 450.586 1.797 0 40 JDAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 34856231 MNVCNMPVUZIFJP-KRWDZBQOSA-N 457.552 1.742 0 40 JDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 36006206 VXYUJQABEFUDES-RVNSJZFSSA-N 465.575 1.953 0 40 JDAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1cccs1 36389532 QCLRMWPHUQWFCV-FQEVSTJZSA-N 470.595 1.092 0 40 JDAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NCCOC)cn3C2CC2)CC1 51364306 UZWBFLKXVVLYDH-UHFFFAOYSA-N 474.533 1.537 0 40 JDAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57641342 RIFOIRXKTIILDP-ICSRJNTNSA-N 484.557 1.801 0 40 JDAB O=C(NC1CC1)[C@H]1CCCN(C(=O)c2cccc(C(=O)N3CCC[C@H](C(=O)NC4CC4)C3)n2)C1 58166554 ZDTBIZZSCLXQSS-IRXDYDNUSA-N 467.570 1.343 0 40 JDAB COCCCNC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332010 ATXMQZDUKGZPDL-UHFFFAOYSA-N 456.499 1.121 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222425438 SGUJDGMDTLGEKS-QGZVFWFLSA-N 475.567 1.696 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224227012 RHKOFRGIFLROFL-UHFFFAOYSA-N 495.623 1.839 0 40 JDAB O=C(CN1CCOCC1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257214948 COBKDZUYQRCBBS-OSNGURLVSA-N 469.557 1.582 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)N[C@H](C)c2ccccc2)CC1=O 408659394 SGZLNMWDJHCYGK-NVXWUHKLSA-N 469.494 1.618 0 40 JDAB CCN(C1CCN(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)CC1)S(C)(=O)=O 519513781 XJVGUSNVWZUVRY-UHFFFAOYSA-N 465.620 1.545 0 40 JDAB CC(=O)OCC1(CC(=O)N2CCOCC2)CCN(C(=O)CCN(C)Cc2cccnc2)CC1 585294110 NOUQZTKLWKQOQX-UHFFFAOYSA-N 460.575 1.324 0 40 JDAB CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3977907 XGMPVBXKDAHORN-DBPZGIAFSA-N 478.513 1.762 0 40 JDAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 9127814 VVKXSKGQAZWHTP-NLFFAJNJSA-N 499.589 1.764 0 40 JDAB COc1ccc(NC(=O)c2ccccc2S(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1 9144615 CEIGRWHSUFNSQM-UHFFFAOYSA-N 454.526 1.372 0 40 JDAB Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n(C)c1=O 9191534 KITFQRSBBLGFRX-UHFFFAOYSA-N 464.448 1.191 0 40 JDAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CC2 9255227 HZRFFIDLOBYFLV-LJQANCHMSA-N 477.564 1.499 0 40 JDAB CCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)[C@H]1CCS(=O)(=O)C1 9613380 FPRSWVHQVPAMBB-KBXCAEBGSA-N 472.361 1.252 0 40 JDAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)c1 11382076 KYCPPDCNEKPYJR-UHFFFAOYSA-N 455.558 1.934 0 40 JDAB COc1cccc(-c2nc(SCC(=O)N3CCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 11883431 NUJBITXENLKQKE-UHFFFAOYSA-N 455.540 1.807 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NCc2ccccc2)CC3)cc1 12342421 UTIKRKRPXQVPHT-UHFFFAOYSA-N 457.552 1.651 0 40 JDAB CCN(CC)S(=O)(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1 12543679 ISCGNQTWLTYJRA-INIZCTEOSA-N 476.621 1.297 0 40 JDAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N([C@@H](C)CC)[C@H]3CCS(=O)(=O)C3)CC2)cc1 13038618 QDIVRZQWCXGQLB-FPOVZHCZSA-N 499.699 1.760 0 40 JDAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)N[C@@]23C(=O)Nc2ccc(Cl)cc23)c1 15972219 DTLASVUMNJUMTB-XTCJLCLGSA-N 458.902 1.997 0 40 JDAB CSCC[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)NC(C)C 16035670 NXOMJEKEOMJLFZ-CQSZACIVSA-N 499.533 1.883 0 40 JDAB CCOC(=O)CSc1nnc(NC(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)s1 16695330 CMEYDGAMYIGTPG-LJQANCHMSA-N 463.541 1.989 0 40 JDAB O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccn2)CC1 19076887 HFBRFZMAEQKFJL-UHFFFAOYSA-N 472.596 1.836 0 40 JDAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 20548499 FTFKQTHVMIFSQO-UWIPCYHJSA-N 483.496 1.187 0 40 JDAB CCn1cc(C(=O)N[C@@H](CCSC)C(=O)N2CCN(C)CC2)c(=O)c2cc3c(cc21)OCO3 20624054 SJOLPXHBTMQZPR-KRWDZBQOSA-N 474.583 1.376 0 40 JDAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2)cc1OC 22934711 RRKRZTRQTCGRHY-UHFFFAOYSA-N 490.626 1.653 0 40 JDAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23248513 STRWGKNUYBJAQE-HNNXBMFYSA-N 455.540 1.307 0 40 JDAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 23732140 NELZTSFROFNODN-UHFFFAOYSA-N 464.544 1.291 0 40 JDAB O=C1C(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C(=O)N1CCc1cccs1 27309265 XNXXMXMYJZOLQN-UHFFFAOYSA-N 468.582 1.107 0 40 JDAB C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 58157246 PZOZPKGCAPUTKB-QGZVFWFLSA-N 470.595 1.998 0 40 JDAB Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N(CCO)CCO)c2C)cc1 95116947 JMWSGOLJGBEJAE-UHFFFAOYSA-N 456.586 1.412 0 40 JDAB CNC(=O)c1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@H]3C2=O)cc1 101372210 VNUCRUYLVNNXTM-UXLLHSPISA-N 451.460 1.230 0 40 JDAB Cc1cn([C@@H]2C[C@@H](CN(Cc3ccccc3)C(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]2O)c(O)nc1=O 257320387 VWPGIJVSXUOKFB-XHIHJMKYSA-N 487.553 1.460 0 40 JDAB O=S1(=O)C[C@@H](O)[C@H](Nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1 575420223 ARUFTXDXYRUIES-HZPDHXFCSA-N 461.359 1.820 0 40 JDAB CC(C)C[C@@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 2628435 XJIIAAZPYVZDQY-INIZCTEOSA-N 456.952 1.139 0 40 JDAB Cc1c(N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C 3287221 RNXSRYHXXZNIFW-QGZVFWFLSA-N 499.593 1.944 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)CC2)cc1 3477691 SGRGDZVHINYMTG-XMMPIXPASA-N 498.561 1.058 0 40 JDAB O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12)NC[C@H]1CCCO1 4100021 FONXWCCPBAKHQH-VQIMIIECSA-N 495.561 1.973 0 40 JDAB C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)O 8790785 NLJVCNKZLODQPT-RDJZCZTQSA-N 491.541 1.504 0 40 JDAB biogenic O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 9447264 IGLWMBUEXFZYNE-ODSAXCBOSA-N 481.436 1.340 0 40 JDAB Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)O)c(C)c2C(=O)O)CC1 9723128 OCIIBFGWFGTHMB-UHFFFAOYSA-N 458.539 1.970 0 40 JDAB O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1)c1ccccc1 9764141 RZXGUTHKPNLZPI-JOCHJYFZSA-N 481.530 1.794 0 40 JDAB CCS(=O)(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 10112123 ALFRCXPBWUHTEV-UHFFFAOYSA-N 451.570 1.903 0 40 JDAB Cc1nc(C)c(C(=O)NCCn2ncc3c(N4CCN(c5ncccn5)CC4)ncnc32)s1 11666068 CBODDLYKDYNHDY-UHFFFAOYSA-N 464.559 1.446 0 40 JDAB COc1ccc([C@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)N(C)C)cc1 11997789 YPKRZRWATMXXPP-IBGZPJMESA-N 481.596 1.651 0 40 JDAB CN(C)S(=O)(=O)c1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12698440 IRANJDSRLXVDQD-UHFFFAOYSA-N 471.576 1.461 0 40 JDAB CCOC(=O)c1ccsc1NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12980409 DHKOODWJZZRNHT-GOSISDBHSA-N 459.524 1.848 0 40 JDAB CC[C@@H](C)N(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 13006028 OINHFNODYXOKJV-SJLPKXTDSA-N 461.540 1.263 0 40 JDAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cc(Cl)ccc1-n1cncn1 13038552 VOVAVSSMSUGUMH-UHFFFAOYSA-N 460.947 1.866 0 40 JDAB Cn1nnnc1SCc1cc(=O)[nH]c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 13611737 OHJKUDJGCXQJST-UHFFFAOYSA-N 452.466 1.931 0 40 JDAB COc1cccc(CNC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)c1 15152243 NEZRQKGGUUURFN-UHFFFAOYSA-N 457.556 1.872 0 40 JDAB COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC1 15614209 DQMLJCIXTNYHOY-UHFFFAOYSA-N 453.542 1.057 0 40 JDAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15969353 QRDNMMLBFGSOCA-FKRWJQPVSA-N 490.516 1.218 0 40 JDAB biogenic CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c(C)cccc4c3=O)CC2)cc1 18227545 FVAZDPGXJTYSRE-UHFFFAOYSA-N 470.551 1.637 0 40 JDAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 21131230 FDNBFQQDCVKWRW-LSDHHAIUSA-N 477.514 1.999 0 40 JDAB COc1ccc(-c2noc(CN3CCN(C(=O)Cn4ncc5ccccc5c4=O)CC3)n2)cc1 23056220 OBAOXLUHBLIVDO-UHFFFAOYSA-N 460.494 1.800 0 40 JDAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCCC(=O)N3CCCC3)ccc2Cl)C[C@H](C)O1 32716762 KQINPRTXTARNMK-GJZGRUSLSA-N 457.980 1.880 0 40 JDAB COc1ccccc1NC(=O)Cc1noc(COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)n1 102323195 AXUQURLZMCGSQS-OKILXGFUSA-N 456.455 1.478 0 40 JDAB CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 144874365 ZGVUPMJCZYBIDI-GCDPNZCJSA-N 469.511 1.257 0 40 JDAB COCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222859705 HCZJZJCSDSPIIE-SFHVURJKSA-N 479.574 1.767 0 40 JDAB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 408658900 RWRKITUVJYPYEH-OAHLLOKOSA-N 468.466 1.329 0 40 JDAB C[C@@H]1Oc2c(cccc2C(=O)N(C)CCN(C)C(=O)c2cccc3c2O[C@H](C)C(=O)N3)NC1=O 591440017 XKVWCMDHWVIIDO-OKILXGFUSA-N 466.494 1.970 0 40 JDAB COCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317815 PLTZDJHMBSVYHF-SFTDATJTSA-N 485.581 1.324 0 40 JDAB Cc1ccsc1S(=O)(=O)N1CCOC[C@]2(CC[C@H](CNC(=O)c3ccnnc3)O2)C1 2055793450 GCRKAGITDAVLKO-APWZRJJASA-N 452.558 1.215 0 40 JDAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCOCC4)ccc3OCC)nc12 2275525 HWKXZZXIDAFTCQ-UHFFFAOYSA-N 461.544 1.696 0 40 JDAB NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)cc1 3448797 YGFDPDCLKUIPAQ-UHFFFAOYSA-N 465.475 1.147 0 40 JDAB CCSC(SCC)[C@H](NC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 5370838 YBPMPORWCGKPCU-MKXGPGLRSA-N 495.616 1.682 0 40 JDAB COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1S(=O)(=O)c1ccccc1 5398210 CXEUCQFBZWFURE-VQIMIIECSA-N 474.539 1.271 0 40 JDAB biogenic,in-vitro C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCCO2 9386087 AQGQINNEFNAMFR-LFVRLGFBSA-N 477.481 1.078 0 40 JDAB O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1)c1ccco1 9764254 QYSHBKHFLPVMNC-QFIPXVFZSA-N 499.520 1.933 0 40 JDAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12689592 OAAPMEBGYSYBIL-OAHLLOKOSA-N 452.562 1.367 0 40 JDAB COCc1c(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)oc2ccccc12 12811895 BGOBHAIRXTXFOH-UHFFFAOYSA-N 460.512 1.163 0 40 JDAB COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)c1 12882975 PQCVAJZVGMHMPE-JOCHJYFZSA-N 460.437 1.838 0 40 JDAB COc1ccc(CC(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 12984254 BJHDZOPVTAVBLG-MRXNPFEDSA-N 462.524 1.829 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(Cl)cc2)c(N)n(Cc2ccccc2)c1=O 13148686 LBJFZIRIXKVYAM-UHFFFAOYSA-N 485.880 1.507 0 40 JDAB O=C(NCCN1CCN(C(=O)c2ccccc2Br)CC1)C(=O)Nc1ccccc1 13563409 HIDBULBCRCFGBD-UHFFFAOYSA-N 459.344 1.962 0 40 JDAB O=C(NCc1nnc2n1CCC2)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 14013575 QBEWXIGNDFBSGJ-UHFFFAOYSA-N 482.497 1.936 0 40 JDAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 14129256 WBTCDBXCHQFOTK-HSZRJFAPSA-N 486.550 1.296 0 40 JDAB O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCc3ccco3)CN21)NCc1ccccc1 15707823 XAQORYCBRHFTSZ-NSHGMRRFSA-N 455.584 1.282 0 40 JDAB biogenic,in-vitro CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 15996566 UEJAQANSSCFOGH-DNVCBOLYSA-N 453.561 1.127 0 40 JDAB CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@@H]2CCCO2)CC1 19527957 FXVCQNNRVKXOGK-KKSFZXQISA-N 467.530 1.149 0 40 JDAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccco1 22536179 IMNRVJJWLJWLEM-UXHICEINSA-N 454.483 1.532 0 40 JDAB CCN(CC)[C@@H](CNC(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O)c1ccco1 58439437 LAOZJQLPPJWDJY-SFHVURJKSA-N 452.577 1.671 0 40 JDAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc(F)cc1F 102912180 SCQKBJAETWWBDF-KRWDZBQOSA-N 453.442 1.742 0 40 JDAB O=C(O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@@H]1COC2(CCCCC2)O1 207082049 JKTMZICCPXRFGQ-WKWVNEEDSA-N 493.557 1.403 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222470022 LPPMZISGSPLWSD-MRXNPFEDSA-N 461.540 1.653 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223222667 DTAYROAVEYUEHB-LJQANCHMSA-N 493.557 1.916 0 40 JDAB CN([C@H](C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)c1ccccc1)S(C)(=O)=O 224715074 VXNDJGNTFCOTJI-IBGZPJMESA-N 451.570 1.459 0 40 JDAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)c1 226021161 YSGJRYAHDAABGX-UHFFFAOYSA-N 490.401 1.925 0 40 JDAB CNC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)NCc2cc(NC(C)=O)ccc2OC)C1 257204327 ATZUAIVXWRWQNQ-XMMPIXPASA-N 453.543 1.445 0 40 JDAB COCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705175 ZJNVXQSFCSLNHL-HNNXBMFYSA-N 477.539 1.627 0 40 JDAB CCN1C(=O)[C@]2(CCCN(C(=O)[C@H](Cc3cnc[nH]3)NC(C)=O)C2)C[C@@H](O)[C@@H]1c1ccccc1 585284540 JGWLSOYPUJBOEU-XOEOCAAJSA-N 467.570 1.420 0 40 JDAB C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@@H]21 656428718 VAKQUSGFOSXZAO-RZFRIWOHSA-N 480.609 1.971 0 40 JDAB OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(Cc2cscn2)C[C@@H](O)[C@H]1O 2037972609 GVPYDKAWCJEVRH-GXRSIYKFSA-N 452.573 1.563 0 40 JDAB COc1ccc(C)cc1-n1nnnc1SCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 2642326 CHILQJZHESYDTM-UHFFFAOYSA-N 493.549 1.445 0 40 JDAB NC(=O)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2644368 VKOFBAOKHLJOHY-UHFFFAOYSA-N 453.520 1.851 0 40 JDAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 9780565 HDOQBKRZAJGIIV-QFIPXVFZSA-N 456.524 1.586 0 40 JDAB Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1 10233460 XYVNRFDXJHLNQD-UHFFFAOYSA-N 482.497 1.282 0 40 JDAB O=C1c2ccccc2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 12377220 YPOFLIGVQUWAIO-UHFFFAOYSA-N 482.562 1.416 0 40 JDAB O=C(CCn1cnc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12556863 GBAXNTXIJMNUIV-UHFFFAOYSA-N 456.524 1.731 0 40 JDAB COc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12599181 UNIJEBUIBZLGFD-IBGZPJMESA-N 461.540 1.922 0 40 JDAB Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 13009789 CUDKYSJRZGTRTH-IAGOWNOFSA-N 454.483 1.141 0 40 JDAB CCN(C(=O)[C@@H](C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)[C@@H]1CCS(=O)(=O)C1 14246409 BMMITDLLNBJAIQ-CHWSQXEVSA-N 467.569 1.294 0 40 JDAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c(=O)[nH]c1=O 14624289 ZENGKQSLSSGOGN-LBPRGKRZSA-N 461.544 1.645 0 40 JDAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969831 JUVLATIZOPKNKU-XVIHEJCXSA-N 480.952 1.877 0 40 JDAB biogenic NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16012639 OQMFCUJHSQGUCN-KANGHSEISA-N 456.861 1.275 0 40 JDAB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 19809867 OJAAAEUXGATUIA-FQEVSTJZSA-N 473.551 1.755 0 40 JDAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCOCC1 19925837 RNVOCHIAHLFYMK-UHFFFAOYSA-N 453.590 1.524 0 40 JDAB O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 20765638 VCVSJTKHMAPWDV-FQEVSTJZSA-N 496.427 1.787 0 40 JDAB COc1ccccc1CN1CCN(Cc2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 22929859 XFCUAYXBTYRTTI-UHFFFAOYSA-N 456.572 1.739 0 40 JDAB COc1cc(C(=O)N2CCN(CCOc3ccccc3)CC2)ccc1OCC(=O)N1CCOCC1 23818934 PBMDKYLINHSZAY-UHFFFAOYSA-N 483.565 1.770 0 40 JDAB O=C(CCN1CCSC1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 24282035 XMAXUHQIZATKQG-UHFFFAOYSA-N 455.558 1.240 0 40 JDAB C[C@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 24829532 OQYFQHBFOKTXDA-SFHVURJKSA-N 474.583 1.983 0 40 JDAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCCN(S(C)(=O)=O)CC3)cc2)c1 25460846 AGPNGMROQAATJK-UHFFFAOYSA-N 461.540 1.820 0 40 JDAB CCOC(=O)c1cccc(OC[C@@H](O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 28664682 FFOBAOOJZRZYFP-CVDCTZTESA-N 470.522 1.587 0 40 JDAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 32957307 AHLFBWYFXQXQCK-ZIAGYGMSSA-N 489.506 1.029 0 40 JDAB COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 33415010 FJAKMMILTKVXRU-NYYWCZLTSA-N 457.233 1.075 0 40 JDAB CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC 67287384 BUQSQNMBBHHTSA-OAQYLSRUSA-N 491.541 1.722 0 40 JDAB COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cc(C)cc(C)c3)CC2)c1 96302103 YZWSPSUYQTXDMH-XMMPIXPASA-N 493.608 1.790 0 40 JDAB O=C(NCCCN1CCOCC1)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 100787003 HUGRUTFDHAQGMM-NZCWTCFWSA-N 464.566 1.331 0 40 JDAB Cc1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1F 224500846 DTNBJXJGXQAGLU-UHFFFAOYSA-N 458.533 1.512 0 40 JDAB COc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 248133960 MBYNLAGQJUZLMD-VIYGXFRKSA-N 454.428 1.157 0 40 JDAB biogenic CCOc1ccc(-c2cc(C(=O)N(C)[C@@H]3CC[C@@H](N4CCN(C(C)=O)CC4)[C@@H]3O)[nH]n2)cc1 257332982 XZNPWEBHTWTLDH-DNVJHFABSA-N 455.559 1.603 0 40 JDAB NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 409213995 WGMRKEYLFNKGBO-IDUWFGFVSA-N 455.448 1.954 0 40 JDAB COC(=O)C[C@H](c1ccc(OC)cc1OC)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524729630 AYXLIBFVLQFSDI-GOSISDBHSA-N 460.483 1.332 0 40 JDAB biogenic O=C(O)c1cc(=O)c2c([C@H](O)C(O)[C@@H](O)c3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 675082883 ZMNQCWFXSPNAAK-PMACEKPBSA-N 468.370 1.424 0 40 JDAB CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12 850068 ODQJOFOVRBLJQQ-OAHLLOKOSA-N 454.508 1.698 0 40 JDAB COc1ccccc1NC(=O)[C@@H](C)NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 2139713 DBSJOFBBECDESI-NCKJKDLNSA-N 450.488 1.535 0 40 JDAB biogenic CN(C)S(=O)(=O)c1cccc(C(=O)OCCOC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1 3287159 WMMPQDAURZBJON-UHFFFAOYSA-N 484.552 1.201 0 40 JDAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCc2ccccc21 3365068 RTUDPPGHNODMOE-YJYMSZOUSA-N 452.916 1.500 0 40 JDAB O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9113985 YXCJHJYWKAFGMI-GOSISDBHSA-N 464.613 1.865 0 40 JDAB CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c(=O)[nH]c1=O 9120079 NSFJMNOOQAVCBR-UHFFFAOYSA-N 467.507 1.855 0 40 JDAB CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc(Br)cc1 9339736 PBVURRRHYQPZOW-BZSNNMDCSA-N 488.287 1.746 0 40 JDAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(S(N)(=O)=O)cc1 9441425 XZWKMFSEZGHHSN-AWEZNQCLSA-N 469.560 1.751 0 40 JDAB CCSc1nnc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)s1 9465290 YSNYZECSSCTRTK-UHFFFAOYSA-N 481.581 1.765 0 40 JDAB CN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@H]1CCS(=O)(=O)C1 9510156 GHCJNFHRNOQODB-ZDUSSCGKSA-N 464.594 1.576 0 40 JDAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)c1 9577745 YJIQYUNUBUHLPY-FQEVSTJZSA-N 463.531 1.612 0 40 JDAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCN(C(=O)c2cccs2)CC1 9640946 CMYLQWYFQVQDLJ-FQEVSTJZSA-N 484.578 1.159 0 40 JDAB COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c(OC)c1 9677926 DICVPQIQLUJRQF-UHFFFAOYSA-N 454.443 1.175 0 40 JDAB CN(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 9715424 RLVLWWQZDKQYGT-OAQYLSRUSA-N 485.560 1.212 0 40 JDAB CCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(S(N)(=O)=O)ccc21 9716406 DDIWEKAGWYSZRX-UZYVYHOESA-N 471.557 1.801 0 40 JDAB COc1ccc(OC)c(CCNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c1 11997847 SIZXNPKCJHVYLM-UHFFFAOYSA-N 484.552 1.300 0 40 JDAB NS(=O)(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1 12532900 LLAMNJKPYOHTAW-UHFFFAOYSA-N 489.959 1.026 0 40 JDAB CC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)CC1 12693225 NOVAVWAPTGEZPP-UHFFFAOYSA-N 457.449 1.987 0 40 JDAB CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)n1 12805064 NRZIWRFBILQLJZ-UHFFFAOYSA-N 464.613 1.964 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1C(N)=O 12818778 JIQVHHMSWJYYPK-UHFFFAOYSA-N 455.334 1.033 0 40 JDAB CC[C@H](C)N(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 13006029 OINHFNODYXOKJV-FUHWJXTLSA-N 461.540 1.263 0 40 JDAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1 14083436 SHJRQTTXQKKOAH-UHFFFAOYSA-N 484.626 1.299 0 40 JDAB Cn1cc(S(=O)(=O)N2CCN([C@@H](C(=O)N3CCCCC3)c3ccccc3)CC2)cc1C(N)=O 14200675 MQVREYLRTVVXEA-OAQYLSRUSA-N 473.599 1.184 0 40 JDAB CCN(CC)S(=O)(=O)c1ccc2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)n2c1 14264348 DGBJCPZOLJAXMZ-INIZCTEOSA-N 489.689 1.998 0 40 JDAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C 14570807 WIZJEBXTYXDFEF-UHFFFAOYSA-N 499.959 1.543 0 40 JDAB COCCN(C(=O)COC(=O)[C@]1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 15940639 FQGSCSGVYIADNR-FQEVSTJZSA-N 499.351 1.274 0 40 JDAB CCc1ccc2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15967535 HPIKHOPINITKBX-WGXFTBGVSA-N 490.516 1.164 0 40 JDAB biogenic O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 17052464 NTWZHZKLERDCAN-UHFFFAOYSA-N 463.581 1.618 0 40 JDAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCCc2ccccc2)c1 17135566 AFIZFGPPGCXDLV-UHFFFAOYSA-N 476.562 1.994 0 40 JDAB Cc1cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1CCCN1CCOCC1 22406465 LNPNAGQQXLNCCD-UHFFFAOYSA-N 470.961 1.882 0 40 JDAB CCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1 27914873 TZXQNSXAKYMDST-UHFFFAOYSA-N 487.582 1.221 0 40 JDAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC(N)=O)C2=O)o1 33644551 OPZPBHHDMAXJOQ-QPEQYQDCSA-N 478.255 1.786 0 40 JDAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(-c2ccccc2)c1=S 35590890 UULCACGJHWSRRB-SXFAUFNYSA-N 470.551 1.495 0 40 JDAB CS(=O)(=O)N1CCN(C(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)CC1 36709218 FXRUFGBFMODBBK-UHFFFAOYSA-N 472.589 1.659 0 40 JDAB C[C@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 40049371 MPVSJCCUTRBBJR-SFHVURJKSA-N 464.522 1.628 0 40 JDAB CCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1 71771692 QCOUYZXAXJUEKW-UHFFFAOYSA-N 460.604 1.663 0 40 JDAB CCOC(=O)[C@H](c1ccccc1)[C@@]1(NC(=O)c2ccccc2)C(=O)[C@@H](C(=O)OC)C(=O)[C@H]1C(=O)OC 104096953 GPKULHWEJHOIAM-YEPDHIAXSA-N 495.484 1.232 0 40 JDAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(F)cc2)CC1=O 138694028 ZMTCJDWMVGRMIY-ZDUSSCGKSA-N 459.430 1.518 0 40 JDAB CS(=O)(=O)NC(=O)CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C\[C@@H](O)COc1ccccc1 195757087 UQZVCDCIMBLVNR-MUWNZJKNSA-N 465.568 1.741 0 40 JDAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223442710 XVEXZNSPQLISKJ-OAQYLSRUSA-N 476.599 1.861 0 40 JDAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NC(C)=O 224342051 VIWFEHYQAZDZLC-UHFFFAOYSA-N 497.595 1.795 0 40 JDAB CS(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1 226075897 UXUFCUASEJEPLZ-OAQYLSRUSA-N 457.552 1.769 0 40 JDAB CN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 922610 QYAMHSJDYVDCKE-MRXNPFEDSA-N 452.554 1.932 0 40 JDAB COc1ccccc1C1=NO[C@@H](Cn2c(NC[C@@H]3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)C1 9144945 UTMAYKKUXIWFJL-LSDHHAIUSA-N 468.514 1.226 0 40 JDAB COc1ccccc1NCCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9580365 BOYRDOPKQINJNO-UHFFFAOYSA-N 477.539 1.700 0 40 JDAB O=C(COC(=O)c1nn(CC(=O)Nc2nccs2)c(=O)c2ccccc12)Nc1nccs1 9669520 VRMRHCIYLBPDKJ-UHFFFAOYSA-N 470.492 1.744 0 40 JDAB O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCC1 9873365 HUMADWCCNHTLSD-DEOSSOPVSA-N 496.560 1.803 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 10425306 LQPMKWKTRSKQKC-UHFFFAOYSA-N 492.598 1.467 0 40 JDAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 12563475 COOWGPNMUDZAGZ-HXUWFJFHSA-N 461.526 1.990 0 40 JDAB CCCn1c(=O)n(C[C@@H](O)COc2ccc(OCC)cc2)c(=O)c2c1nc(C)n2CCOC 12805254 BTVRVHAVSMCGKM-QGZVFWFLSA-N 460.531 1.563 0 40 JDAB O=C(Cn1ccc(=O)[nH]c1=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12973853 FPQOSLDRJUNWCQ-INIZCTEOSA-N 456.842 1.704 0 40 JDAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 13119766 QIWLLMBVMFYSIM-OPAMFIHVSA-N 477.489 1.952 0 40 JDAB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C 13134576 IBJBBDZIYQYIQG-YTTGMZPUSA-N 494.591 1.939 0 40 JDAB O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 13150970 IGPAELNDXYXZIP-LJQANCHMSA-N 481.521 1.567 0 40 JDAB Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)c(C)c1 13163880 JSTMIQYAYKOEMP-UHFFFAOYSA-N 476.580 1.620 0 40 JDAB Cc1nn(CC(=O)N(Cc2ccccc2F)C2CC2)c(C)c1S(=O)(=O)N1CCOCC1 14019549 KLEJCTQLUZDJEB-UHFFFAOYSA-N 450.536 1.851 0 40 JDAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(CCC(N)=O)Cc2ccccc2)C1=O 22063701 NCJFDWMYPKYPJF-XMMPIXPASA-N 466.494 1.129 0 40 JDAB CN1CCN(CCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1 22829760 AGNGHVAPCMWDRA-UHFFFAOYSA-N 474.627 1.785 0 40 JDAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)CC3 23134286 LMNXNFXBWCFPLF-UHFFFAOYSA-N 486.550 1.512 0 40 JDAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)cc1 32928492 ITNYXOJNXLGLRG-ZDUSSCGKSA-N 450.451 1.787 0 40 JDAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1 35380284 PZRBPCHNDLZOSX-AWEZNQCLSA-N 462.597 1.669 0 40 JDAB NC(=O)C1CCN([C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)CC1 62728326 GBVGVMCOFCKUIG-JOCHJYFZSA-N 486.594 1.585 0 40 JDAB Cc1ccc2c(c1)[C@]1(CC(O)=Nc3c1c(C)nn3-c1ncnc3[nH]cnc13)C(=O)N2CC(N)=O 95480349 UUZOZEYSQPDXOJ-QFIPXVFZSA-N 457.454 1.265 0 40 JDAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCCCC3)CC2)cc1 101490706 WLYQCFIFIQCIKG-HDICACEKSA-N 451.589 1.909 0 40 JDAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 103035836 JFIMWWWEPQSNKA-IAGOWNOFSA-N 457.512 1.781 0 40 JDAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222806875 NKZBYXRACOTRMY-QGZVFWFLSA-N 462.572 1.471 0 40 JDAB CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2 222904843 JYMOSTYFCDGMEG-SFHVURJKSA-N 489.594 1.820 0 40 JDAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccccc1OC 225141670 PMFVHWPJSKCZEL-UHFFFAOYSA-N 478.567 1.853 0 40 JDAB CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2Cl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245228910 ITXRUQLLGKIPMF-CWVBCOCOSA-N 485.873 1.153 0 40 JDAB CC(C)n1cnc2cc(C(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)ccc21 257215733 CRKGEGDJFUHZBN-UUOWRZLLSA-N 479.541 1.203 0 40 JDAB C[C@H](O)[C@]1(O)O[C@@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(C=C(O)[C@]4(C)[C@H]1[C@H]23)C(C)(C)OC(=O)C5 1772591193 LCGUQPGESQHACB-GYSPUPOHSA-N 462.495 1.384 0 40 JDAB CC(=O)N1CCC2(CC=CC[C@H]3CN(C(=O)Cc4cccnc4)CC[C@H]3NC(=O)CNC2=O)CC1 2037818648 DGIBWPIJFXNBFJ-FCHUYYIVSA-N 481.597 1.052 0 40 JDAB O=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1 3229119 XAXCALAAARPXDQ-UHFFFAOYSA-N 488.518 1.397 0 40 JDAB CCn1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9058217 PGSAHGLFGVBISK-JKSUJKDBSA-N 482.628 1.853 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 9223406 HIVRXSZPUZHVEC-INIZCTEOSA-N 465.572 1.836 0 40 JDAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2cccc(Cl)c2)c(N)n(Cc2ccccc2)c1=O 9254889 ITJSBZRPCLFHIP-UHFFFAOYSA-N 485.880 1.507 0 40 JDAB Cn1c(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc2c1=O 9536405 RTVKGWMOOFBRFY-UHFFFAOYSA-N 472.542 1.928 0 40 JDAB COc1ccccc1CCNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11997833 XCSWOQVFJMKZPK-UHFFFAOYSA-N 454.526 1.291 0 40 JDAB COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 12539597 WMNRJTNZYMXUTJ-UHFFFAOYSA-N 467.975 1.980 0 40 JDAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 12908439 UHKAABXHBWPMSI-JXFKEZNVSA-N 469.585 1.499 0 40 JDAB CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1 13502726 SNQCRSYFOZJRMQ-UHFFFAOYSA-N 461.540 1.637 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N3CCCC3)C(C)C)CC2)cc1 13592555 ORFFQJICGBLNGN-FQEVSTJZSA-N 451.589 1.859 0 40 JDAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)C1=O 13691547 ILUMSERGRLRTCM-UHFFFAOYSA-N 477.608 1.896 0 40 JDAB COc1ccc(OCCNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 13720955 DILWEFLSLBGYPT-UHFFFAOYSA-N 468.553 1.755 0 40 JDAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1 14239580 ZGJOCBLFKMIPML-LLVKDONJSA-N 453.904 1.873 0 40 JDAB COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc(C(=O)OC)c1 16283057 IMUUGIDWMOXCQN-UHFFFAOYSA-N 464.496 1.836 0 40 JDAB COc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(OC)c2)c1 16960438 WTVNCFINXXIDRW-UHFFFAOYSA-N 494.533 1.983 0 40 JDAB O=C(c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)N1CCN(S(=O)(=O)N2CCCC2)CC1 23102451 CDXYRIHCRKCGNT-UHFFFAOYSA-N 495.627 1.266 0 40 JDAB CS(=O)(=O)Nc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)ccc1F 23189211 SVRMFSHYIBHMFE-UHFFFAOYSA-N 456.521 1.632 0 40 JDAB NC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 25572932 RFBJHJZJDKSAAW-HXUWFJFHSA-N 474.539 1.090 0 40 JDAB COC(=O)c1ccc([C@H](c2c(N)n(C)c(=O)n(C)c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1 25784907 HHRINUUNAGLUJG-OAQYLSRUSA-N 481.528 1.504 0 40 JDAB Cc1ccc(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)NCC2=O)cc1 32671007 OZYROCROBMOZNG-UHFFFAOYSA-N 477.493 1.056 0 40 JDAB CCOc1ccc(-n2ccn(CC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2=O)cc1 67255939 GUJROURQNPNHQA-UHFFFAOYSA-N 464.522 1.755 0 40 JDAB COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3cc(C)n(C)n3)CN(C)C(=O)C2)cc1 96113303 MQHANCHZGSNTTC-RTBURBONSA-N 455.559 1.801 0 40 JDAB biogenic,in-vitro CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 97056374 CXBGOBGJHGGWIE-GNKWMNRNSA-N 456.539 1.641 0 40 JDAB COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1O[C@@H]3CC[C@@H](C3)N1C2=O 218820167 GCAOXZIBYQSMMA-XWCIJXRUSA-N 463.412 1.937 0 40 JDAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)n1 226076974 USJWTEZJZCHOJC-UHFFFAOYSA-N 484.534 1.784 0 40 JDAB CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=c3\sc4ncnn4c3=O)cc2)cc1 256055672 PFKUQMKGAFGHJC-WQRHYEAKSA-N 450.476 1.893 0 40 JDAB CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257215744 CRLGMECUYSQSOV-QGZVFWFLSA-N 456.522 1.715 0 40 JDAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nccs1 3451080 DQUWJTRSGFJKOE-INIZCTEOSA-N 452.558 1.557 0 40 JDAB COc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(OC)c1 3586145 MCUDHHDNGUIPQR-UHFFFAOYSA-N 452.511 1.509 0 40 JDAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2cccc(Cl)c2)CC1 8706148 JXCHBJKZSPRLGF-UHFFFAOYSA-N 469.977 1.779 0 40 JDAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3CC(=O)c2ccc(F)cc2)n(C)c1=O 8724927 MGZHPVYNRXBXFT-UHFFFAOYSA-N 464.432 1.819 0 40 JDAB COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)cc1 8908189 AHWACOCCGUWVDM-CZUORRHYSA-N 491.595 1.926 0 40 JDAB Nn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1 8938811 FKHAZECKYHRMRN-UHFFFAOYSA-N 466.976 1.411 0 40 JDAB CCn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1 9429047 DUFCPRPJRUKZRA-KRWDZBQOSA-N 471.649 1.575 0 40 JDAB CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O[C@@H](C)C(=O)N1CCOCC1 9540472 OFCFVGRHZKVQMX-BBRMVZONSA-N 466.478 1.799 0 40 JDAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9577935 BBYLSTMGFHBMJP-LJQANCHMSA-N 495.941 1.238 0 40 JDAB O=C(CN1C(=O)N[C@H](Cc2ccccc2)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9727745 BWJGHFFTLNPCMK-LJQANCHMSA-N 456.524 1.573 0 40 JDAB CCOc1ccc(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 10111595 VEWAFPGDADSCIG-UHFFFAOYSA-N 465.572 1.976 0 40 JDAB COc1ccc(OC[C@@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1 10385819 BRVADSKNAUXWHC-CVEARBPZSA-N 457.531 1.119 0 40 JDAB C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC(c1ccccc1)c1ccccc1 12603698 NXCGAOIWUQOTOM-MRXNPFEDSA-N 475.505 1.271 0 40 JDAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1 12636873 AZKNPNDXCXANJE-UHFFFAOYSA-N 491.658 1.307 0 40 JDAB CCn1nc(C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[nH]c2=O)c2ccccc2c1=O 14506291 FAZQDVWUCJBLBE-UHFFFAOYSA-N 490.520 1.342 0 40 JDAB CCOc1ccc(OCC(=O)NCCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 15730004 APAGGGJXZYPYFU-UHFFFAOYSA-N 477.583 1.595 0 40 JDAB CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1 16321114 JVUVISZYIQKZAO-UHFFFAOYSA-N 480.305 1.917 0 40 JDAB CC[C@@H](C)N(C(=O)COC(=O)Cc1c(C)nc2nc(SC)nn2c1C)[C@@H]1CCS(=O)(=O)C1 19614970 XRLPWKJGISLLMH-IUODEOHRSA-N 483.616 1.363 0 40 JDAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 20031212 JGWAQBXLKPOVCR-UHFFFAOYSA-N 497.639 1.971 0 40 JDAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccc(F)cc2)CC1 20675972 FTCPIIOXXHFUJT-UHFFFAOYSA-N 453.522 1.250 0 40 JDAB O=C(NC[C@@H]1CCCO1)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851455 OMGVNTFBHUGSLZ-FCHUYYIVSA-N 498.555 1.829 0 40 JDAB Cc1ccc(CNC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)n1C 23574441 BOCNWNUWXVIYAY-NRFANRHFSA-N 476.599 1.425 0 40 JDAB COC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(OC)c1 25562679 NEKGHYNVTXOJOW-HXUWFJFHSA-N 492.594 1.845 0 40 JDAB C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C[C@@H](C)O1 30596378 DPOXEDNRLJBSTJ-IAGOWNOFSA-N 453.586 1.500 0 40 JDAB O=C(CN1CCN(CN2C(=O)N[C@H](c3ccccc3OC(F)(F)F)C2=O)CC1)N1CCCCC1 32932630 PVDFAKSYFZJEAT-LJQANCHMSA-N 483.491 1.766 0 40 JDAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CC3(Cn4cnnn4)CCCCC3)CC2)cc1 79479522 FNOGPWNRBKSBJM-UHFFFAOYSA-N 462.576 1.555 0 40 JDAB COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225658340 KUKDDXAGLQSKFN-INIZCTEOSA-N 473.551 1.782 0 40 JDAB Cc1cn([C@H]2CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)CC[C@@H]2O)c(O)nc1=O 257229121 FWTBRIIWDXCHEK-SFTDATJTSA-N 456.543 1.570 0 40 JDAB CC(=O)NCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257339675 ZCSGFWLPZPRFIU-UHFFFAOYSA-N 464.994 1.628 0 40 JDAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)c(C)c2)cc1 408674575 BBJKDOAWRBSECG-UHFFFAOYSA-N 461.540 1.907 0 40 JDAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 942861 DUHIGYVLCQIGQD-UHFFFAOYSA-N 451.464 1.902 0 40 JDAB COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(N)=O)N3C2=O)cc1 2968434 SFLJFKXRMUTIFT-QGZVFWFLSA-N 451.508 1.579 0 40 JDAB COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519755 DGAMSDZUHJJHKX-UHFFFAOYSA-N 471.535 1.921 0 40 JDAB CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 9519770 DVCVFXZHIILOSM-UHFFFAOYSA-N 498.561 1.871 0 40 JDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9585943 HYNYQBCNHSEYAD-IBGZPJMESA-N 494.639 1.916 0 40 JDAB COC(=O)C/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 12660293 FLMDAWZUVHXASC-XQKAORNASA-N 475.582 1.943 0 40 JDAB biogenic O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12676098 KYIFFSRSBZRCRD-IBGZPJMESA-N 469.629 1.196 0 40 JDAB CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)NC(=O)NC1 12986872 ZVNMYOQIIOEXCT-UHFFFAOYSA-N 465.528 1.456 0 40 JDAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(F)cc1 13636442 QVSXOSVFIWCUTL-OAQYLSRUSA-N 487.963 1.957 0 40 JDAB Cc1csc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)n1 17144050 POZBVKNQGCEXQY-UHFFFAOYSA-N 455.525 1.730 0 40 JDAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 17192559 JUEKXLBESYRARO-UHFFFAOYSA-N 492.517 1.372 0 40 JDAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1 20031908 RIJXYSFCHBSUBB-GOSISDBHSA-N 495.623 1.663 0 40 JDAB CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1 20464684 WFFKBXNWXUDNKY-WSOYEBOPSA-N 463.569 1.950 0 40 JDAB biogenic,in-vitro COCCN(C(=O)CCOc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21055175 FPQAADYUKRWZJB-UHFFFAOYSA-N 452.511 1.924 0 40 JDAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 22512983 CEHYFNWGQLMQLT-UHFFFAOYSA-N 478.523 1.905 0 40 JDAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 22919605 LZKYXQVGYNNTSU-UHFFFAOYSA-N 488.592 1.954 0 40 JDAB O=C(CN1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1cccc(F)c1 22921652 QDEMYKGUJJOILG-JOCHJYFZSA-N 488.585 1.602 0 40 JDAB CC(=O)c1cc2c(cc1NC(=O)CN(C)Cc1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1C)OCO2 24988083 XJZSKTWYZAGVAL-MRXNPFEDSA-N 476.555 1.861 0 40 JDAB Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)no1 26192604 KEGGMKZSXZKHJC-OPYAIIAOSA-N 477.587 1.634 0 40 JDAB CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 36370485 POGQTHPNKCRQQM-UHFFFAOYSA-N 495.367 1.464 0 40 JDAB O=C(NCCN1CCOCC1)c1ccc2ccc(N3CCN(C(=O)c4ccccc4)CC3)n2c1 96155985 CGPKDGQKUAPGAK-UHFFFAOYSA-N 461.566 1.964 0 40 JDAB CCOC(=O)N1CCN(C(=O)[C@H]2CC[C@H](CNC(=O)CNC(=O)c3ccccc3)CC2)CC1 101436983 URWUGTWUORWIPF-PUZFROQSSA-N 458.559 1.640 0 40 JDAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C 104806521 PBPQJNFJMVQFSY-IIAWOOMASA-N 467.544 1.649 0 40 JDAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)c2ccccc2)CC1 217649350 RQLCIAHHHCHABM-CECAUBDESA-N 492.532 1.555 0 40 JDAB COc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 224429186 JGYHKLKTJWPFMV-UHFFFAOYSA-N 450.513 1.534 0 40 JDAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225025444 GNSAJUAUUMTZNT-INIZCTEOSA-N 473.551 1.783 0 40 JDAB COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc(C(=O)OC)c1 408585242 YAGGNROXBOWRTF-UHFFFAOYSA-N 464.496 1.964 0 40 JDAB COC(=O)CNC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCN([C@H](C)c3ccccc3)C2)cc1 506398003 WTZLJADOGOZGIO-OXQOHEQNSA-N 452.511 1.480 0 40 JDAB COc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(C(=O)Cc4ccc(F)cn4)CC2)C3)cc1 585105976 UXSDFXHTGQKSGR-UHFFFAOYSA-N 479.512 1.404 0 40 JDAB